Gaussian 16 GINC-BELVIS19 APULGAR Optimization oxaziclomefone CONF3 octanol EM64L-G16RevC.01 1-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 98 98 680 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C20H19Cl2NO2)] C1[X(C20H19Cl2NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 357.1254999999997 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;5;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2198,-.8612,3.2201;4.7879,-1.6362,-1.4312;-1.9531,2.4661,1.0279;-.484,-.3494,-1.3681;-.388,1.7736,-.564;1.0154,1.969,-.9713;1.8442,.8335,-.3731;1.5779,3.2663,-.3791;1.1135,2.0691,-2.4943;-1.2525,2.8366,-.1431;-1.0059,.5717,-.7572;-2.3072,.4299,-.0748;-2.6403,1.3217,.8869;2.8143,.1666,-1.1079;1.6693,.5124,.9711;-3.1209,-.7759,-.3323;2.4527,-.4681,1.5494;3.5869,-.809,-.4968;-3.7178,1.1775,1.8989;3.426,-1.1485,.8342;-4.4431,-.6407,-.7552;-2.6089,-2.0614,-.1485;-5.2368,-1.7562,-.984;-3.399,-3.1763,-.3849;-4.7148,-3.0291,-.8048;1.4488,3.3243,.7024;2.6473,3.3057,-.5846;1.1335,4.1523,-.8351;.4484,2.8608,-2.8416;.8325,1.1471,-2.9991;2.1227,2.3374,-2.8085;-.6948,3.7338,.0964;-1.9921,3.0749,-.9176;2.972,.3883,-2.1537;.9166,1.0182,1.5627;-4.0976,.1614,1.9521;-4.5517,1.8461,1.6744;-3.339,1.4582,2.8837;4.0323,-1.9146,1.2972;-4.8532,.3499,-.9115;-1.5936,-2.1955,.1998;-6.2614,-1.6286,-1.3096;-2.9861,-4.1657,-.2334;-5.3292,-3.9014,-.9879; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5106918/Gau-27184.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5106918/" chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/oxaziclomefone/gaussian #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 oxaziclomefone CONF3 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 18 19 19 19 20 21 21 22 22 23 23 24 24 25 17 18 10 13 11 6 10 11 7 8 9 14 15 26 27 28 29 30 31 32 33 12 13 16 19 18 34 17 35 21 22 20 20 36 37 38 39 23 40 24 41 25 42 25 43 44 1.732 1.732 1.414 1.3423 1.2223 1.4744 1.4333 1.3652 1.5277 1.5329 1.5294 1.3877 1.3931 1.0907 1.0897 1.0911 1.0909 1.0881 1.0904 1.0833 1.0971 1.4762 1.3532 1.4773 1.4852 1.3864 1.0806 1.3819 1.0827 1.3948 1.3959 1.3863 1.383 1.0861 1.0922 1.0919 1.0811 1.388 1.0835 1.3868 1.0817 1.3874 1.0827 1.389 1.0827 1.0825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 10 6 6 10 5 5 5 7 7 8 6 6 14 6 6 6 26 26 27 6 6 6 29 29 30 3 3 3 5 5 32 4 4 5 11 11 13 3 3 12 7 7 18 7 7 17 12 12 21 1 1 15 2 2 14 13 13 13 36 36 37 17 17 18 16 16 23 16 16 24 21 21 25 22 22 25 23 23 24 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 10 11 11 7 8 9 8 9 9 14 15 15 26 27 28 27 28 28 29 30 31 30 31 31 5 32 33 32 33 33 5 12 12 13 16 16 12 19 19 18 34 34 17 35 35 21 22 22 15 20 20 14 20 20 36 37 38 37 38 38 18 39 39 23 40 40 24 41 41 25 42 42 25 43 43 24 44 44 112.9521 123.8485 120.5573 114.928 108.0417 110.7742 110.1705 106.183 113.8126 107.8039 121.9443 118.7502 119.2057 112.6238 108.5324 112.1059 107.5299 108.8401 106.9513 108.9948 112.9517 111.2496 108.0474 107.0932 108.291 110.3485 106.7956 107.9138 111.6304 111.1237 108.8618 122.7488 122.3485 114.7138 118.8353 118.9059 121.7463 120.6972 112.4947 126.7874 119.6278 121.0561 119.3134 119.747 120.456 119.7936 119.7333 121.7823 118.4798 119.2415 118.7284 122.0299 118.9931 118.8567 122.1495 112.2067 110.7585 109.7552 108.4088 108.5194 107.0275 117.2383 121.3693 121.3921 120.9434 119.4125 119.6434 120.5968 120.054 119.3385 120.0573 119.7349 120.2063 120.3982 119.5731 120.0273 119.5218 120.2564 120.2215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 13 13 13 10 10 10 10 10 11 11 11 6 6 6 11 11 11 6 6 10 10 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 6 6 15 15 6 6 14 14 4 4 5 5 11 11 16 16 11 11 13 13 3 3 3 12 12 12 7 7 34 34 7 7 35 35 12 12 22 22 12 12 21 21 1 1 15 15 2 2 14 14 16 16 40 40 16 16 41 41 21 21 42 42 22 22 43 43 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 10 10 10 13 13 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 19 19 19 19 19 19 18 18 18 18 17 17 17 17 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 5 32 33 12 19 7 8 9 7 8 9 3 32 33 3 32 33 4 12 4 12 14 15 14 15 14 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 18 34 18 34 17 35 17 35 13 16 13 16 3 19 3 19 21 22 21 22 36 37 38 36 37 38 2 20 2 20 1 20 1 20 23 40 23 40 24 41 24 41 18 39 18 39 17 39 17 39 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 44 -55.4274 -176.9351 66.1628 21.4471 -160.1027 138.4433 22.5267 -96.6654 -51.3941 -167.3107 73.4972 -134.0524 -15.4581 106.2795 55.2845 173.8788 -64.3836 -6.4431 168.6654 164.5547 -20.3368 136.3876 -47.2752 -104.7346 71.6027 13.6946 -169.9682 53.2836 172.2217 -69.8696 -63.7813 55.1567 173.0655 173.8919 -67.17 50.7387 55.0436 -65.0613 172.9085 176.5613 56.4564 -65.5738 -65.9427 173.9524 51.9222 176.6156 -3.9884 0.2945 179.6905 -176.9488 3.7229 -0.5094 -179.8377 160.8012 -11.1326 -14.3292 173.7371 14.0269 -164.1851 -174.2784 7.5096 -125.9633 54.8329 62.3477 -116.8561 -165.1748 73.5259 -44.4351 13.1612 -108.1382 133.9008 179.7189 0.0242 0.3123 -179.3824 -179.7567 0.4181 -0.4239 179.7509 -178.9694 1.3319 0.2606 -179.4381 179.3538 0.5547 0.1403 -178.6588 -179.9252 0.2403 -0.0991 -179.9336 -179.819 0.0154 -0.1239 179.7105 -0.6061 179.8482 179.0919 -0.4537 -0.1975 -179.7677 178.6101 -0.9601 0.5432 -179.6401 -179.9133 -0.0966 -0.146 -179.9628 179.4223 -0.3945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 705 A 680 A 1086 705 2495.8229521530 44 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= 680 RedAO= T EigKep= 1.00D-06 NBF= 680 NBsUse= 676 1.00D-06 EigRej= 9.27D-07 NBFU= 676 Berny optimization. local minimum Step number 20 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00136 0.00406 0.00459 0.00544 0.00668 0.01364 0.01483 0.01628 0.01833 0.01889 0.01983 0.02167 0.02173 0.02212 0.02221 0.02232 0.02239 0.02245 0.02250 0.02252 0.02256 0.02264 0.02283 0.02288 0.02294 0.02302 0.02308 0.02352 0.02601 0.04495 0.05358 0.05477 0.05500 0.05848 0.05858 0.06614 0.07028 0.07237 0.07614 0.07749 0.08087 0.11732 0.12151 0.14920 0.15703 0.15936 0.15985 0.15996 0.15998 0.16000 0.16000 0.16000 0.16005 0.16009 0.16014 0.16025 0.16035 0.16107 0.16201 0.16333 0.17751 0.18386 0.19303 0.20583 0.21923 0.22014 0.22669 0.23343 0.23527 0.23807 0.24054 0.24787 0.24857 0.25014 0.25149 0.25978 0.26758 0.27865 0.29072 0.29845 0.30777 0.31335 0.32331 0.34016 0.34183 0.34341 0.34461 0.34556 0.34600 0.34705 0.34759 0.34819 0.34923 0.34951 0.35246 0.35324 0.35573 0.35663 0.35673 0.35682 0.35694 0.35754 0.35785 0.35888 0.36262 0.36920 0.38086 0.40295 0.42423 0.42841 0.42992 0.44130 0.44637 0.46717 0.47183 0.47623 0.47693 0.47948 0.48199 0.48431 0.49417 0.51187 0.54409 0.55419 0.95206 -9.66310672e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.33747 3.33741 2.71631 2.57147 2.33173 2.82817 2.72430 2.60296 2.90927 2.91125 2.90556 2.63546 2.64424 2.06392 2.06277 2.06494 2.06462 2.05801 2.06416 2.04419 2.07208 2.80535 2.57147 2.80855 2.81557 2.62908 2.04159 2.61948 2.04543 2.64819 2.65039 2.62912 2.62400 2.05607 2.06914 2.06850 2.04319 2.63537 2.05005 2.63283 2.04597 2.63496 2.04999 2.63813 2.05004 2.04976 1.95973 2.17211 2.10565 2.00510 1.88534 1.93210 1.90399 1.86315 1.98542 1.89385 2.12905 2.07248 2.08054 1.95571 1.88607 1.94667 1.88308 1.90862 1.88097 1.89621 1.94501 1.93743 1.89711 1.88116 1.90538 1.92836 1.85702 1.86545 1.95473 1.93352 1.92121 2.13687 2.13634 2.00528 2.07322 2.07695 2.11905 2.10878 1.94867 2.22488 2.08326 2.11772 2.08208 2.08875 2.10015 2.09409 2.09237 2.12059 2.07012 2.07795 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-0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 3.33747 3.33741 2.71635 2.57146 2.33174 2.82820 2.72428 2.60296 2.90926 2.91125 2.90554 2.63546 2.64425 2.06393 2.06277 2.06495 2.06462 2.05801 2.06417 2.04418 2.07208 2.80535 2.57147 2.80855 2.81557 2.62908 2.04159 2.61949 2.04544 2.64819 2.65039 2.62912 2.62401 2.05608 2.06915 2.06850 2.04319 2.63537 2.05005 2.63283 2.04597 2.63497 2.05000 2.63814 2.05004 2.04976 1.95970 2.17215 2.10562 2.00510 1.88534 1.93213 1.90397 1.86316 1.98540 1.89385 2.12905 2.07248 2.08054 1.95573 1.88606 1.94666 1.88307 1.90862 1.88097 1.89621 1.94500 1.93743 1.89711 1.88117 1.90537 1.92838 1.85702 1.86543 1.95476 1.93350 1.92120 2.13687 2.13632 2.00528 2.07321 2.07695 2.11905 2.10879 1.94870 2.22485 2.08327 2.11770 2.08209 2.08875 2.10016 2.09409 2.09236 2.12059 2.07013 2.07796 2.06968 2.13554 2.07462 2.06849 2.14004 1.95535 1.92354 1.89763 1.90437 1.90855 1.87251 2.03817 2.12172 2.12328 2.10939 2.08118 2.09262 2.10401 2.08491 2.09425 2.09517 2.09039 2.09762 2.10047 2.08788 2.09482 2.08720 2.09834 2.09765 -0.96665 -3.09230 1.13841 0.36128 -2.82141 2.27309 0.23892 -1.84388 -0.89717 -2.93134 1.26905 -2.20851 -0.14158 2.01077 0.96027 3.02720 -1.10364 -0.20616 2.83356 2.90937 -0.33409 2.41909 -0.77372 -1.78560 1.30477 0.30268 -2.89013 0.97905 3.05141 -1.16732 -1.06878 1.00357 3.06803 3.06794 -1.14289 0.92156 0.96398 -1.12577 3.02956 3.06997 0.98022 -1.14764 -1.14243 3.05101 0.92315 3.09884 -0.06000 0.00869 3.13304 -3.10517 0.05755 -0.01334 -3.13381 2.75563 -0.20968 -0.28412 3.03375 0.27107 -2.82238 -3.05123 0.13850 -2.21552 0.94225 1.10715 -2.01826 -2.90995 1.24928 -0.79855 0.18717 -1.93679 2.29856 3.13404 0.00029 0.00933 -3.12442 -3.12867 0.00930 -0.00813 3.12985 -3.12034 0.02277 0.00554 -3.13453 3.12207 -0.01324 -0.00355 -3.13885 3.13761 0.00092 -0.00039 -3.13708 -3.13824 -0.00155 -0.00447 3.13222 -0.00506 3.14103 3.13501 -0.00209 0.00108 -3.13669 3.13635 -0.00142 0.00247 -3.13865 3.13955 -0.00157 -0.00050 3.14062 3.13725 -0.00482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.001650 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.758774e-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 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 18 19 19 19 20 21 21 22 22 23 23 24 24 25 17 18 10 13 11 6 10 11 7 8 9 14 15 26 27 28 29 30 31 32 33 12 13 16 19 18 34 17 35 21 22 20 20 36 37 38 39 23 40 24 41 25 42 25 43 44 1.7661 1.7661 1.4374 1.3608 1.2339 1.4966 1.4416 1.3774 1.5395 1.5406 1.5376 1.3946 1.3993 1.0922 1.0916 1.0927 1.0926 1.0891 1.0923 1.0817 1.0965 1.4845 1.3608 1.4862 1.4899 1.3912 1.0804 1.3862 1.0824 1.4014 1.4025 1.3913 1.3886 1.088 1.0949 1.0946 1.0812 1.3946 1.0848 1.3932 1.0827 1.3944 1.0848 1.396 1.0848 1.0847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 10 6 6 10 5 5 5 7 7 8 6 6 14 6 6 6 26 26 27 6 6 6 29 29 30 3 3 3 5 5 32 4 4 5 11 11 13 3 3 12 7 7 18 7 7 17 12 12 21 1 1 15 2 2 14 13 13 13 36 36 37 17 17 18 16 16 23 16 16 24 21 21 25 22 22 25 23 23 24 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 10 11 11 7 8 9 8 9 9 14 15 15 26 27 28 27 28 28 29 30 31 30 31 31 5 32 33 32 33 33 5 12 12 13 16 16 12 19 19 18 34 34 17 35 35 21 22 22 15 20 20 14 20 20 36 37 38 37 38 38 18 39 39 23 40 40 24 41 41 25 42 42 25 43 43 24 44 44 112.2844 124.4525 120.6446 114.8837 108.022 110.7013 109.0907 106.7509 113.7561 108.5097 121.9855 118.7445 119.2059 112.0539 108.064 111.5359 107.8923 109.3559 107.7714 108.6446 111.4411 111.0065 108.6964 107.7826 109.17 110.4871 106.3996 106.8823 111.998 110.7823 110.0775 122.4335 122.4032 114.8941 118.7868 119.0005 121.4126 120.8243 111.6508 127.4762 119.3622 121.3362 119.2944 119.6765 120.3297 119.9827 119.8839 121.5006 118.6092 119.0575 118.5842 122.3579 118.8668 118.5159 122.6158 112.0338 110.2102 108.7252 109.113 109.3517 107.2873 116.7777 121.5661 121.6557 120.8591 119.2429 119.8979 120.5507 119.4565 119.9918 120.0443 119.7706 120.1846 120.3484 119.6269 120.0243 119.5875 120.2259 120.1865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 13 13 13 10 10 10 10 10 11 11 11 6 6 6 11 11 11 6 6 10 10 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 6 6 15 15 6 6 14 14 4 4 5 5 11 11 16 16 11 11 13 13 3 3 3 12 12 12 7 7 34 34 7 7 35 35 12 12 22 22 12 12 21 21 1 1 15 15 2 2 14 14 16 16 40 40 16 16 41 41 21 21 42 42 22 22 43 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 10 10 10 13 13 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 19 19 19 19 19 19 18 18 18 18 17 17 17 17 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 5 32 33 12 19 7 8 9 7 8 9 3 32 33 3 32 33 4 12 4 12 14 15 14 15 14 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 18 34 18 34 17 35 17 35 13 16 13 16 3 19 3 19 21 22 21 22 36 37 38 36 37 38 2 20 2 20 1 20 1 20 23 40 23 40 24 41 24 41 18 39 18 39 17 39 17 39 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 -55.3845 -177.173 65.2278 20.7021 -161.6546 130.266 13.7181 -105.617 -51.4109 -167.9588 72.7061 -126.5695 -8.1448 115.1762 55.0209 173.4456 -63.2335 -11.7922 162.3765 166.6836 -19.1477 138.6071 -44.3288 -102.3063 74.7578 17.3435 -165.5924 56.0863 174.824 -66.8914 -61.2447 57.493 175.7775 175.771 -65.4913 52.7932 55.2307 -64.5029 173.579 175.8964 56.1628 -65.7553 -65.456 174.8104 52.8923 177.5494 -3.438 0.4984 179.511 -177.9116 3.2974 -0.7644 -179.5553 157.8992 -12.0061 -16.2714 173.8233 15.5256 -161.714 -174.8223 7.9381 -126.9438 53.9827 63.4257 -115.6478 -166.7377 71.5676 -45.7643 10.7121 -110.9827 131.6855 179.5672 0.0164 0.5342 -179.0166 -179.2606 0.5323 -0.4654 179.3275 -178.7821 1.306 0.3181 -179.5939 178.881 -0.7586 -0.204 -179.8436 179.7726 0.0537 -0.0212 -179.7402 -179.8086 -0.09 -0.2563 179.4624 -0.2898 179.9683 179.6216 -0.1204 0.0622 -179.7189 179.6999 -0.0812 0.1412 -179.8313 179.882 -0.0904 -0.0288 179.9437 179.7515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0543040954 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 0 357.1254999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;5;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2198,-.8612,3.2201;4.7879,-1.6362,-1.4312;-1.9531,2.4661,1.028;-.484,-.3494,-1.3681;-.388,1.7736,-.564;1.0155,1.969,-.9713;1.8442,.8335,-.3731;1.5779,3.2663,-.3791;1.1135,2.0691,-2.4943;-1.2525,2.8366,-.1431;-1.0059,.5717,-.7573;-2.3072,.4299,-.0748;-2.6403,1.3217,.8869;2.8143,.1666,-1.1079;1.6693,.5125,.9711;-3.1209,-.7758,-.3323;2.4527,-.4681,1.5494;3.5869,-.809,-.4968;-3.7177,1.1775,1.8989;3.426,-1.1485,.8342;-4.4431,-.6407,-.7552;-2.6089,-2.0614,-.1485;-5.2368,-1.7562,-.984;-3.399,-3.1763,-.3849;-4.7148,-3.0291,-.8048;1.4488,3.3244,.7024;2.6473,3.3057,-.5846;1.1335,4.1523,-.8351;.4484,2.8608,-2.8416;.8325,1.1471,-2.9991;2.1227,2.3374,-2.8085;-.6948,3.7338,.0964;-1.9921,3.0749,-.9176;2.972,.3883,-2.1537;.9166,1.0182,1.5627;-4.0975,.1614,1.9521;-4.5517,1.8461,1.6744;-3.339,1.4582,2.8837;4.0323,-1.9146,1.2972;-4.8532,.3499,-.9115;-1.5936,-2.1955,.1998;-6.2614,-1.6286,-1.3096;-2.9861,-4.1657,-.2334;-5.3292,-3.9014,-.9879; 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1.393083 3.068383 3.839389 3.896182 3.185476 4.112512 4.385738 2.398511 0.000000 6.414855 8.031014 3.704663 2.864992 3.744640 5.005200 5.219559 6.198356 5.540622 4.071405 2.543601 1.477303 2.473284 6.059381 5.128787 0.000000 1.732044 3.962579 5.319086 4.141336 4.190646 3.789365 2.400149 4.293022 4.958053 5.245430 4.285301 5.108890 5.438867 2.755899 1.381906 5.890725 0.000000 3.960703 1.732017 6.613817 4.188370 4.740671 3.815053 2.397913 4.545064 4.288437 6.069208 4.802858 6.037588 6.725501 1.386416 2.752844 6.709863 2.364249 0.000000 6.415352 9.557849 2.352269 4.843731 4.184313 5.591749 6.017934 6.131573 6.590602 3.605511 3.843985 2.538484 1.485190 7.261524 5.506644 3.024850 6.395659 7.939944 0.000000 2.688899 2.687881 6.483688 4.558228 5.004062 4.334696 2.808591 4.937394 5.174873 6.222959 5.013359 6.015582 6.550229 2.423939 2.421504 6.660484 1.386329 1.383003 7.587979 0.000000 7.761881 9.309120 4.362629 4.016859 4.723312 6.054201 6.469117 7.187393 6.422144 4.758804 3.644812 2.484280 3.130138 7.310664 6.455342 1.394765 7.272790 8.035892 3.297901 8.044108 0.000000 6.008733 7.519228 4.723661 2.988953 4.451134 5.482441 5.316094 6.779865 6.034922 5.082351 3.142238 2.510649 3.538179 5.940974 5.116751 1.395932 5.571482 6.330650 3.988959 6.182196 2.398090 0.000000 8.606827 10.035408 5.714833 4.971527 6.012269 7.277938 7.564417 8.487147 7.565784 6.138049 4.834422 3.766825 4.440256 8.278442 7.527524 2.421359 8.197944 8.887731 4.384657 8.872445 1.388044 2.774378 0.000000 7.065916 8.395932 5.993690 4.177987 5.796562 6.804808 6.600716 8.141022 7.233718 6.389128 4.462447 3.780669 4.735566 7.092406 6.413509 2.417111 6.731886 7.376886 4.926763 7.223509 2.767070 1.386774 2.398600 0.000000 8.305936 9.624628 6.417435 5.039619 6.468778 7.605533 7.624027 8.911250 7.925599 6.843331 5.169529 4.277202 5.108304 8.184791 7.513490 2.800142 7.967043 8.598874 5.098932 8.514445 2.404278 2.408700 1.387376 1.389001 0.000000 4.944937 6.348919 3.523548 4.638837 2.717030 2.196799 2.741795 1.090711 3.450576 2.872275 3.966468 4.805073 4.556909 3.887523 2.833307 6.226098 4.013477 4.805620 5.721357 4.892159 7.249896 6.796715 8.564671 8.181802 8.979273 0.000000 5.658740 5.451690 4.946578 4.876280 3.400076 2.144554 2.607941 1.089663 2.743782 3.952667 4.566167 5.751192 5.836099 3.186753 3.343468 7.070679 4.339726 4.221500 7.156153 4.739091 8.116464 7.524840 9.377711 8.866420 9.714813 1.758687 0.000000 6.539138 6.871443 3.980095 4.813030 2.836635 2.190726 3.425356 1.091103 2.663247 2.811235 4.171748 5.125630 5.021857 4.334187 4.098548 6.529882 5.364188 5.545099 6.313382 6.011731 7.353774 7.286093 8.689861 8.628714 9.261504 1.774479 1.752473 0.000000 7.330516 6.406561 4.571264 3.653187 2.658768 2.148262 3.485954 2.739359 1.090850 3.189914 3.420451 4.599739 5.080414 3.982736 4.641394 5.679971 5.863494 5.368060 6.531658 6.201047 6.367161 6.389707 7.555756 7.568678 8.093084 3.711535 3.182341 2.482597 0.000000 6.681044 5.084282 5.071135 2.575342 2.794937 2.195644 2.831496 3.451185 1.088090 3.918963 2.955738 4.350077 5.214556 2.909519 4.106744 5.141873 5.091442 4.204057 6.685472 5.166246 6.005271 5.501210 7.023266 6.590218 7.281994 4.338310 3.712503 3.715460 1.763330 0.000000 6.825342 4.978970 5.598823 4.011002 3.414533 2.176460 2.875842 2.657337 1.090443 4.329596 4.136800 5.543919 6.113391 2.843053 4.221581 6.581734 5.193431 4.169894 7.590477 5.207680 7.496323 6.986635 8.616770 8.170908 8.919914 3.708687 2.481646 2.857709 1.754501 1.765716 0.000000 6.274314 7.825008 2.014488 4.343006 2.091095 2.679471 3.883157 2.368519 3.571124 1.083272 3.290051 3.680313 3.198154 5.146737 4.090394 5.138774 5.447408 6.270716 4.349959 6.431391 5.823392 6.108084 7.206805 7.436035 7.918934 2.264921 3.437529 2.094145 3.271218 4.313447 4.280942 0.000000 7.096037 8.272017 2.038941 3.768634 2.095569 3.204867 4.476306 3.615447 3.625246 1.097058 2.695197 2.793789 2.598051 5.620971 4.851696 4.055224 6.196378 6.810750 3.809267 7.089558 4.454157 5.230048 5.819980 6.429664 6.684612 3.811335 4.657045 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3.470144 2.851765 4.006799 4.823075 4.542593 3.862678 2.873626 6.256875 4.051885 4.791036 5.677957 4.910623 7.284255 6.830565 8.606162 8.223237 9.023601 0.000000 5.825391 5.493430 4.937032 4.924930 3.424855 2.146569 2.645949 1.091572 2.747885 3.968168 4.604336 5.779291 5.841427 3.193301 3.442176 7.112771 4.450368 4.262625 7.136334 4.830963 8.181822 7.550216 9.449124 8.905032 9.774527 1.765487 0.000000 6.625528 6.932708 4.003786 4.815491 2.824999 2.191641 3.447491 1.092721 2.696410 2.821875 4.173555 5.139498 5.047678 4.356945 4.140151 6.553290 5.416458 5.581658 6.340282 6.067410 7.398389 7.294781 8.739185 8.648923 9.299797 1.782695 1.764565 0.000000 7.368725 6.467629 4.698645 3.592651 2.654987 2.152169 3.500320 2.755791 1.092550 3.314015 3.415112 4.659136 5.188513 4.010346 4.652680 5.741251 5.879753 5.397864 6.660929 6.231351 6.493519 6.387704 7.677312 7.584663 8.165736 3.735663 3.174675 2.507155 0.000000 6.661261 5.153864 5.112964 2.479988 2.770344 2.185017 2.820397 3.462743 1.089052 3.988917 2.919533 4.357645 5.239256 2.939821 4.071286 5.158374 5.060267 4.224018 6.711968 5.163544 6.100547 5.440476 7.116749 6.555964 7.319343 4.336903 3.716374 3.737323 1.772714 0.000000 6.896411 5.016496 5.662624 3.982247 3.428695 2.182044 2.888637 2.687777 1.092308 4.422680 4.146380 5.582383 6.164614 2.849886 4.250752 6.626080 5.227558 4.191216 7.636541 5.245050 7.606575 6.964377 8.724967 8.167756 8.978227 3.730089 2.489823 2.916379 1.765148 1.777757 0.000000 6.193099 7.858454 2.028376 4.372225 2.101604 2.708001 3.869354 2.376765 3.668570 1.081736 3.308328 3.697892 3.220975 5.155448 4.027075 5.166731 5.379751 6.256371 4.372928 6.391952 5.862541 6.132259 7.252035 7.469340 7.960981 2.231948 3.448774 2.118940 3.402732 4.384600 4.381878 0.000000 6.970527 8.404613 2.045457 3.794667 2.098185 3.289157 4.517324 3.666029 3.805597 1.096499 2.695923 2.778794 2.596243 5.718594 4.792454 4.054841 6.131886 6.870953 3.823629 7.087018 4.467801 5.230004 5.842655 6.441589 6.705541 3.810761 4.720271 3.353623 3.333446 4.167620 4.773034 1.785170 0.000000 5.612097 2.837630 6.222865 3.738434 4.027121 2.799079 2.163170 3.648520 2.570321 5.348830 4.311405 5.746394 6.468506 1.080361 3.400437 6.567396 3.846040 2.138604 7.837718 3.402821 7.781911 6.463152 8.741564 7.587952 8.658555 4.332090 3.289997 4.407078 3.640912 2.506335 2.219047 5.493478 5.941784 0.000000 2.850111 5.607915 3.015687 3.537853 2.583304 2.718940 2.158515 3.117628 4.200709 3.176713 2.991643 3.505936 3.385296 3.395147 1.082397 4.665478 2.143049 3.841853 4.341110 3.406128 5.915999 4.876069 7.069725 6.223114 7.204461 2.599742 3.697494 3.996150 4.798617 4.509847 4.751323 3.390997 4.209431 4.305547 0.000000 6.056362 9.555176 3.295563 4.950654 4.792422 6.162395 6.310097 6.882023 7.160023 4.461177 4.148368 2.733929 2.149426 7.469647 5.622533 2.669871 6.272920 7.947015 1.088027 7.443095 2.868871 3.409736 3.710297 4.141391 4.273974 6.484941 7.854068 7.172596 7.242617 7.064270 8.161153 5.296709 4.603417 8.161772 4.828663 0.000000 6.968261 10.359634 2.729784 5.576770 4.750895 6.177666 6.691698 6.605621 7.146146 3.910788 4.513446 3.207155 2.132134 7.987358 6.146654 3.649311 7.051716 8.679805 1.094943 8.299737 3.561814 4.769798 4.618363 5.601856 5.543496 6.184261 7.662662 6.649246 6.991896 7.252623 8.149480 4.575307 3.857248 8.591798 5.213872 1.778444 0.000000 5.434079 9.443058 2.517228 5.404309 4.542900 5.773430 5.943300 6.117699 7.010321 3.938355 4.396627 3.294678 2.113102 7.236496 5.092684 3.925405 5.799335 7.721883 1.094604 7.123752 4.381245 4.682043 5.413118 5.658242 5.980737 5.493631 7.080986 6.409732 7.090785 7.174366 7.914170 4.474902 4.353274 8.008850 4.101826 1.780799 1.763342 0.000000 2.872122 2.869475 7.233968 5.560604 6.076323 5.443459 3.905068 6.031160 6.257244 7.198731 5.997525 6.803579 7.224062 3.420377 3.415043 7.331312 2.163225 2.161698 8.037832 1.081207 8.730237 6.690935 9.462712 7.619567 8.972417 5.893331 5.818226 7.113950 7.295268 6.166283 6.251075 7.416240 8.114663 4.294239 4.299331 8.095230 9.071797 7.800670 0.000000 8.027761 9.996132 4.124712 4.496000 4.740552 6.176789 6.777559 7.147430 6.561267 4.486828 3.886912 2.693741 3.038435 7.780591 6.699658 2.150818 7.626942 8.580804 3.198319 8.543642 1.084841 3.393836 2.151731 3.866726 3.398030 7.181694 8.142647 7.147762 6.351136 6.255326 7.652891 5.496339 3.968871 8.116985 6.144112 2.995355 3.101064 4.292265 9.353950 0.000000 4.925282 6.553349 4.756083 2.623621 4.214028 5.016160 4.556995 6.339891 5.633902 5.057416 2.966780 2.730892 3.727131 5.108330 4.224265 2.152381 4.489805 5.319826 4.331584 5.057868 3.393068 1.082681 3.871141 2.149732 3.399791 6.343493 6.979537 6.961753 6.165609 5.066792 6.483297 6.000996 5.380241 5.706279 4.219373 3.869391 5.243028 4.820087 5.619499 4.289018 0.000000 9.381015 11.204727 6.437684 5.967785 6.877979 8.216642 8.574096 9.364100 8.475171 6.864939 5.761205 4.649084 5.191798 9.374752 8.446426 3.410650 9.122994 9.979323 5.018035 9.887604 2.150351 3.873262 1.084810 3.397354 2.154556 9.425716 10.293280 9.459470 8.373179 7.935606 9.538752 7.907938 6.395169 9.697246 8.020586 4.333704 4.993383 6.028125 10.542816 2.473964 4.955935 0.000000 6.908765 8.269022 6.857304 4.710954 6.520347 7.376658 6.944598 8.757161 7.771276 7.247154 5.178232 4.666460 5.620815 7.300421 6.648402 3.407118 6.716188 7.355315 5.807171 7.086220 3.866713 2.147628 3.396039 1.084833 2.154385 8.798576 9.393279 9.314311 8.226300 7.027669 8.620100 8.263212 7.351831 7.781415 6.656225 4.979404 6.544658 6.415532 7.422089 4.951547 2.470732 4.296340 0.000000 8.931275 10.480187 7.523876 6.055592 7.580100 8.705250 8.647626 10.033296 8.978854 7.967505 6.256132 5.382142 6.185598 9.185067 8.433675 3.896185 8.764163 9.482041 6.087495 9.298814 3.400130 3.402537 2.154892 2.155984 1.084686 10.097373 10.821283 10.368604 9.160223 8.257895 9.949106 9.042000 7.758840 9.563652 8.231013 5.176393 6.456339 6.917748 9.748264 4.295435 4.295193 2.485836 2.484258 0.000000 C20H19Cl2NO2 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 0 357.1254999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;5;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9535,-1.3544,3.1561;4.8356,-1.8593,-1.4196;-1.6403,2.3784,1.3302;-.4764,-.1835,-1.5271;-.2222,1.8391,-.4845;1.2258,1.9616,-.8422;1.9575,.7212,-.298;1.8555,3.1867,-.1522;1.3547,2.1387,-2.364;-.9973,2.8784,.1459;-.9242,.6919,-.7817;-2.1958,.5259,-.0339;-2.4055,1.2818,1.0781;2.9397,.0603,-1.0352;1.6675,.2841,.9992;-3.0938,-.6061,-.3817;2.3463,-.8044,1.5245;3.6023,-1.0247,-.4701;-3.3903,1.036,2.1688;3.3268,-1.4858,.8104;-4.4414,-.3624,-.6791;-2.6302,-1.9296,-.4026;-5.3079,-1.4119,-.9834;-3.4949,-2.9781,-.7089;-4.8363,-2.7239,-1.0006;1.7297,3.1563,.9323;2.9259,3.1826,-.3659;1.4418,4.1214,-.5386;.7485,2.9952,-2.6686;1.0057,1.2563,-2.8985;2.3891,2.3444,-2.6481;-.3806,3.7094,.4609;-1.7915,3.2313,-.5227;3.1857,.3638,-2.0424;.9037,.7792,1.5849;-3.8419,.0488,2.0962;-4.1798,1.7942,2.1435;-2.8789,1.1309,3.1319;3.8455,-2.336,1.2311;-4.8095,.6581,-.6724;-1.5921,-2.1338,-.1725;-6.3479,-1.2031,-1.2105;-3.1214,-3.9966,-.7163;-5.507,-3.5422,-1.2396; 0.2613723 0.1231649 0.1139189 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= 691 691 691 691 691 MxSgAt= 44 MxSgA2= 44. 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= 680 RedAO= T EigKep= 1.60D-06 NBF= 680 NBsUse= 675 1.00D-06 EigRej= 9.90D-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= 690 690 690 690 690 MxSgAt= 44 MxSgA2= 44. 1 -1.03672806e+00 2.67008516e+00 3.19213952e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002183352 -0.003564505 0.014697928 0.010466809 -0.007306424 -0.007989681 0.000419096 0.010464356 0.011304879 0.008198520 -0.013741084 -0.009645791 0.000536271 0.002171072 0.000333115 0.005802574 0.001975239 -0.001481146 0.000914580 -0.000475584 0.000119261 0.002451316 0.006044120 0.002232548 -0.000550108 0.000622723 -0.006387723 0.003409229 0.011085164 -0.006648182 -0.008583938 0.003412726 0.004091627 -0.000466668 -0.001477956 -0.001844602 -0.008183659 -0.008023017 0.001346212 0.000922492 0.001992632 -0.005139368 -0.003243966 0.002463518 0.002686722 0.000580389 0.000940446 0.000384152 0.000925176 0.002014402 -0.007499424 -0.005630476 0.004124893 0.003578843 -0.002438474 -0.001088497 0.003556792 0.002958536 -0.003961925 0.002443746 -0.002611315 0.004100869 -0.001471179 0.004772836 -0.001339766 0.002532810 -0.004550782 0.000858846 -0.001839608 0.001723547 -0.004484814 0.000769842 -0.002965592 -0.004194321 -0.000654399 -0.000599307 -0.000810971 0.001033106 0.001357405 -0.000686613 -0.000408275 -0.001237333 0.000594755 -0.000829834 -0.001318613 0.001140771 0.000218741 -0.001110724 -0.002000587 0.001221372 0.001513109 0.000322824 0.000288512 -0.000152532 -0.000608482 0.000789376 -0.001715493 -0.000870957 -0.000137857 0.000235938 -0.000533186 0.000137592 -0.000192119 -0.000044381 -0.000389809 -0.000123272 -0.001584633 -0.000622157 -0.000823640 0.001823989 -0.001000302 0.001847198 0.001268790 0.000982288 0.000186821 -0.000254333 0.000150803 -0.000061045 0.001044544 0.000169756 0.001321180 0.001160762 -0.000471012 -0.001507202 0.000146619 -0.000526656 0.000601600 -0.001453462 0.000199318 -0.000895014 -0.001268563 -0.000282335 0.014697928 0.003905807 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1899.55541588676 -1899.55543245799 -0.000016571231 -1899.55543240474 0.000000053248 -1899.55543265942 -0.000000254674 -1899.55543266656 -0.000000007141 -1899.55543266840 -0.000000001841 -1899.55543266879 -0.000000000391 -1899.55543266852 0.000000000274 -1899.55543266852 -0.000000000002 -1899.55543267 9 1.893084217795e+03 -9.442636382465e+03 3.161697863309e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773860578 LenY= 3773362848 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) PT244379S Thu Jun 1 05:45:44 2023 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 Cl Cl O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.383383 0.387842 0.006953 -0.301893 0.329557 0.155656 -0.474264 -0.716258 -0.484435 0.025702 -1.097302 1.862652 -0.603201 -0.518449 -0.686460 0.930736 0.568945 0.541094 -0.751036 -0.722832 -0.836189 -0.517103 -0.206623 -0.285243 -0.325835 0.180827 0.175900 0.184233 0.167980 0.176734 0.161890 0.222055 0.187749 0.169335 0.171218 0.186485 0.198523 0.180446 0.189926 0.145844 0.170980 0.154665 0.154294 0.155520 -0.00000 -101.56102 -101.56071 -19.17469 -19.09590 -14.34708 -10.28147 -10.26491 -10.25831 -10.24878 -10.24865 -10.24086 -10.20343 -10.19630 -10.18909 -10.18856 -10.18790 -10.18362 -10.17407 -10.17359 -10.17317 -10.17269 -10.17193 -10.17162 -10.16737 -10.15720 -9.47568 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0.58254 0.58356 0.58985 0.59629 0.59862 0.60461 0.61076 0.61381 0.61878 0.62753 0.63190 0.63742 0.64175 0.65350 0.65867 0.66159 0.66524 0.66773 0.67247 0.68360 0.68532 0.68823 0.69311 0.69630 0.69932 0.71000 0.71379 0.71683 0.71913 0.72176 0.72896 0.73077 0.73598 0.73919 0.74038 0.74485 0.74771 0.75284 0.75900 0.76186 0.76588 0.76990 0.77627 0.78220 0.78643 0.79197 0.80382 0.80977 0.81518 0.82806 0.83280 0.83694 0.84548 0.84894 0.85079 0.85525 0.86005 0.86631 0.86871 0.87059 0.87288 0.87758 0.88738 0.89095 0.90066 0.90291 0.91184 0.91888 0.92253 0.93240 0.93857 0.94175 0.94633 0.95547 0.95569 0.96090 0.97308 0.98182 0.98747 0.98895 0.99335 0.99900 1.01130 1.02701 1.02987 1.04223 1.05115 1.05601 1.06486 1.06693 1.07067 1.08127 1.08726 1.09557 1.10495 1.10778 1.12360 1.13824 1.14076 1.15059 1.15503 1.17045 1.18373 1.19809 1.20412 1.21453 1.22007 1.23914 1.24728 1.24933 1.25756 1.26674 1.27622 1.28793 1.29735 1.30422 1.31599 1.32830 1.33769 1.34044 1.34768 1.36036 1.36875 1.37970 1.39142 1.42329 1.44170 1.45378 1.46385 1.47125 1.47452 1.48874 1.50079 1.50753 1.51344 1.51870 1.52317 1.52444 1.53741 1.54432 1.54862 1.55428 1.56527 1.56783 1.57288 1.57546 1.58177 1.59076 1.59367 1.60652 1.61282 1.61630 1.62571 1.62741 1.62997 1.64228 1.65050 1.65186 1.66592 1.66848 1.67376 1.68418 1.69854 1.70448 1.70873 1.71805 1.72411 1.72595 1.74085 1.74421 1.75605 1.76271 1.77736 1.78101 1.78919 1.79936 1.80633 1.81245 1.81747 1.81944 1.83032 1.83419 1.84610 1.84808 1.86208 1.87153 1.88378 1.88925 1.90823 1.92218 1.92452 1.93400 1.93741 1.94127 1.94821 1.95391 1.95526 1.96285 1.97131 1.98051 1.99233 1.99829 1.99934 2.00800 2.01118 2.02406 2.03051 2.05128 2.05472 2.06029 2.07095 2.07157 2.08179 2.10241 2.11573 2.12699 2.14830 2.16316 2.16525 2.19533 2.19788 2.20938 2.22263 2.22608 2.24045 2.24942 2.27128 2.27468 2.28580 2.30747 2.30793 2.32173 2.33351 2.33821 2.34843 2.36569 2.38454 2.39691 2.41301 2.41604 2.42111 2.43479 2.44142 2.45333 2.46695 2.48275 2.48623 2.49583 2.51444 2.51650 2.52961 2.54575 2.54655 2.55236 2.55938 2.56949 2.57425 2.58058 2.59887 2.60704 2.61351 2.62707 2.63677 2.64044 2.64622 2.65865 2.66954 2.67114 2.68975 2.70291 2.71017 2.71168 2.72144 2.72711 2.74182 2.74553 2.74740 2.75864 2.76977 2.77186 2.77607 2.78385 2.79393 2.81173 2.81644 2.81916 2.82098 2.84180 2.85635 2.85889 2.86829 2.87317 2.87922 2.88919 2.90596 2.91719 2.93077 2.94356 2.94696 2.95183 2.96454 2.97227 2.98367 2.99242 3.00487 3.01474 3.02767 3.04843 3.06019 3.09689 3.10306 3.11913 3.13616 3.15616 3.18374 3.18998 3.20352 3.21766 3.23246 3.24086 3.25450 3.26069 3.29704 3.32776 3.36102 3.37270 3.38123 3.38624 3.40080 3.41535 3.44645 3.46470 3.51034 3.52013 3.55005 3.57602 3.62462 3.63508 3.67375 3.71401 3.73702 3.75999 3.79999 3.80484 3.81276 3.82607 3.83619 3.84695 3.85252 3.87088 3.88577 3.93784 3.99942 4.01166 4.04251 4.06180 4.11767 4.13063 4.15585 4.16535 4.18352 4.23481 4.24823 4.32667 4.41771 4.42740 4.84744 4.85334 4.91566 4.98827 5.11476 5.18251 5.34681 5.43159 5.74967 5.85275 9.77396 9.79835 23.53894 23.61884 23.74719 23.79303 23.85696 23.88496 23.91227 23.95442 23.96467 23.96947 23.97746 23.99572 24.01052 24.05661 24.07066 24.07531 24.10180 24.15787 24.16389 24.20375 25.83355 25.89124 26.11187 26.23412 26.61537 26.69703 35.59401 49.95246 50.06419 215.76517 215.79449 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 Cl Cl O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.386610 0.397472 -0.019053 -0.342342 0.293627 0.167899 -0.478292 -0.719918 -0.498384 -0.038190 -0.315955 1.122747 -0.538013 -0.555606 -0.462777 0.764576 0.289738 0.665204 -0.711864 -0.779779 -0.275653 -0.710954 -0.336014 -0.427785 -0.254753 0.181266 0.176623 0.185560 0.167308 0.177755 0.160075 0.227097 0.194794 0.172583 0.177781 0.188246 0.199096 0.182598 0.194320 0.147042 0.174739 0.156801 0.156358 0.157416 -0.00000 -9.22717273e-01 2.62519679e+00 5.73126356e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3453 6.6726 1.4567 7.2212 -154.2379 -142.8005 -170.3209 3.7944 -4.7477 -5.3777 1.5485 12.9859 -14.5345 3.7944 -4.7477 -5.3777 -104.9452 37.1772 12.6900 -7.0449 22.6974 3.6223 4.5084 19.2597 -12.5387 -16.5276 -8478.2118 -2906.2738 -2200.0985 17.4000 81.3228 25.3843 -13.7756 -131.9187 -16.8208 -1875.5589 -1844.7200 -914.4460 9.7902 46.3704 -23.7813 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1899.5554327 6.145E-9 6.602E-6 0.9259585,9.0144729,-9.9404313,2.0482986,-3.344574,-6.0175533 C01 [X(C20H19Cl2N1O2)] -1.0840788 2.6064531 0.3204909 0.000007139 -0.000001905 -0.000006465 -0.000002313 0.000011833 -0.000003712 0.000004425 0.000000851 0.000004169 0.000007653 -0.000004365 0.000002457 0.000005200 -0.000003275 -0.000003360 0.000002489 0.000007801 0.000003842 -0.000002942 -0.000003611 0.000006047 0.000000406 0.000010558 -0.000000666 -0.000002522 0.000003485 -0.000010459 -0.000015273 0.000007395 0.000010573 -0.000025631 0.000005494 -0.000020013 0.000004293 0.000011142 0.000022754 0.000011796 -0.000013383 0.000000184 -0.000006774 0.000009740 -0.000005875 0.000001373 0.000001914 -0.000009921 -0.000014195 -0.000014431 -0.000008906 -0.000000087 0.000000933 -0.000007161 0.000008662 -0.000003027 -0.000005026 -0.000001749 -0.000008485 0.000006189 -0.000001335 0.000012481 -0.000003610 0.000009218 -0.000001998 0.000000996 0.000003867 0.000001729 0.000007593 0.000004022 -0.000007216 0.000002274 0.000005967 -0.000004052 -0.000001721 0.000004345 -0.000000998 0.000000505 -0.000003700 -0.000001517 0.000004753 -0.000004925 0.000003797 -0.000000685 -0.000004931 0.000000956 0.000001256 -0.000005398 0.000003682 0.000003312 -0.000003604 0.000005388 0.000003394 -0.000006745 0.000008452 0.000000618 -0.000005277 -0.000004021 0.000003972 -0.000002104 -0.000006238 0.000003289 -0.000000058 0.000004976 -0.000002448 0.000003400 0.000001129 0.000001888 0.000004882 -0.000007686 0.000000847 -0.000001553 -0.000008095 -0.000000625 -0.000001914 -0.000001522 0.000000889 0.000005338 0.000002538 -0.000004780 0.000000127 -0.000005001 0.000005286 0.000006171 -0.000000542 -0.000001603 0.000002141 -0.000007703 0.000002172 0.000005217 -0.000002398 -0.000002051 0.000004896 -0.000004805 -0.000000173 357.1254999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;5;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9071,-.8814,3.2558;4.8704,-1.6318,-1.2336;-1.8794,2.4433,1.0667;-.5301,-.2966,-1.5324;-.4094,1.8253,-.6804;1.0331,2.0014,-1.0381;1.8304,.8629,-.3761;1.5803,3.3207,-.4607;1.1699,2.0447,-2.569;-1.2527,2.8697,-.1546;-1.0383,.6153,-.8746;-2.3069,.4427,-.1232;-2.5748,1.284,.9123;2.8591,.1971,-1.0421;1.5509,.5307,.9541;-3.1317,-.7687,-.3704;2.2867,-.4617,1.5828;3.578,-.7891,-.3742;-3.5567,1.081,2.0145;3.3147,-1.1457,.9417;-4.4876,-.6352,-.6983;-2.59,-2.0581,-.2651;-5.2864,-1.7586,-.9096;-3.3871,-3.1807,-.4785;-4.7375,-3.0358,-.8017;1.4432,3.383,.621;2.6516,3.3614,-.6659;1.1166,4.189,-.9351;.5177,2.8312,-2.9559;.8806,1.0973,-3.0215;2.1938,2.2852,-2.8639;-.6903,3.7619,.086;-2.0581,3.1109,-.8585;3.0991,.4206,-2.0715;.7519,1.0308,1.4861;-3.9479,.0659,2.0308;-4.3895,1.7847,1.9135;-3.0638,1.2951,2.9681;3.8777,-1.9207,1.4432;-4.9157,.3575,-.7889;-1.5446,-2.1772,-.01;-6.3341,-1.6348,-1.1622;-2.9536,-4.1711,-.3887;-5.3554,-3.9116,-.9682; Gaussian 16 GINC-BELVIS19 APULGAR Optimization oxaziclomefone CONF3 octanol EM64L-G16RevC.01 126 C1[X(C20H19Cl2NO2)] 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 0 357.1254999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;5;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9071,-.8814,3.2558;4.8704,-1.6318,-1.2336;-1.8794,2.4433,1.0667;-.5301,-.2966,-1.5324;-.4094,1.8253,-.6804;1.0331,2.0014,-1.0381;1.8304,.8629,-.3761;1.5803,3.3207,-.4607;1.1699,2.0447,-2.569;-1.2527,2.8697,-.1546;-1.0383,.6153,-.8746;-2.3069,.4427,-.1232;-2.5748,1.284,.9123;2.8591,.1971,-1.0421;1.5509,.5307,.9541;-3.1317,-.7687,-.3704;2.2867,-.4617,1.5828;3.578,-.7891,-.3742;-3.5567,1.081,2.0145;3.3147,-1.1457,.9417;-4.4876,-.6352,-.6983;-2.59,-2.0581,-.2651;-5.2864,-1.7586,-.9096;-3.3871,-3.1807,-.4785;-4.7375,-3.0358,-.8017;1.4432,3.383,.621;2.6516,3.3614,-.6659;1.1166,4.189,-.9351;.5177,2.8312,-2.9559;.8806,1.0973,-3.0215;2.1938,2.2852,-2.8639;-.6903,3.7619,.086;-2.0581,3.1109,-.8585;3.0991,.4206,-2.0715;.7519,1.0308,1.4861;-3.9479,.0659,2.0308;-4.3895,1.7847,1.9135;-3.0638,1.2951,2.9681;3.8777,-1.9207,1.4432;-4.9157,.3575,-.7889;-1.5446,-2.1772,-.01;-6.3341,-1.6348,-1.1622;-2.9536,-4.1711,-.3887;-5.3554,-3.9116,-.9682; Optimization oxaziclomefone CONF3 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/unknown_herbicides/oxaziclomefone/gaussian/octanol/CONF3/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 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 18 19 19 19 20 21 21 22 22 23 23 24 24 25 17 18 10 13 11 6 10 11 7 8 9 14 15 26 27 28 29 30 31 32 33 12 13 16 19 18 34 17 35 21 22 20 20 36 37 38 39 23 40 24 41 25 42 25 43 44 1.7661 1.7661 1.4374 1.3608 1.2339 1.4966 1.4416 1.3774 1.5395 1.5406 1.5376 1.3946 1.3993 1.0922 1.0916 1.0927 1.0926 1.0891 1.0923 1.0817 1.0965 1.4845 1.3608 1.4862 1.4899 1.3912 1.0804 1.3862 1.0824 1.4014 1.4025 1.3913 1.3886 1.088 1.0949 1.0946 1.0812 1.3946 1.0848 1.3932 1.0827 1.3944 1.0848 1.396 1.0848 1.0847 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 10 6 6 10 5 5 5 7 7 8 6 6 14 6 6 6 26 26 27 6 6 6 29 29 30 3 3 3 5 5 32 4 4 5 11 11 13 3 3 12 7 7 18 7 7 17 12 12 21 1 1 15 2 2 14 13 13 13 36 36 37 17 17 18 16 16 23 16 16 24 21 21 25 22 22 25 23 23 24 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 10 11 11 7 8 9 8 9 9 14 15 15 26 27 28 27 28 28 29 30 31 30 31 31 5 32 33 32 33 33 5 12 12 13 16 16 12 19 19 18 34 34 17 35 35 21 22 22 15 20 20 14 20 20 36 37 38 37 38 38 18 39 39 23 40 40 24 41 41 25 42 42 25 43 43 24 44 44 112.2844 124.4525 120.6446 114.8837 108.022 110.7013 109.0907 106.7509 113.7561 108.5097 121.9855 118.7445 119.2059 112.0539 108.064 111.5359 107.8923 109.3559 107.7714 108.6446 111.4411 111.0065 108.6964 107.7826 109.17 110.4871 106.3996 106.8823 111.998 110.7823 110.0775 122.4335 122.4032 114.8941 118.7868 119.0005 121.4126 120.8243 111.6508 127.4762 119.3622 121.3362 119.2944 119.6765 120.3297 119.9827 119.8839 121.5006 118.6092 119.0575 118.5842 122.3579 118.8668 118.5159 122.6158 112.0338 110.2102 108.7252 109.113 109.3517 107.2873 116.7777 121.5661 121.6557 120.8591 119.2429 119.8979 120.5507 119.4565 119.9918 120.0443 119.7706 120.1846 120.3484 119.6269 120.0243 119.5875 120.2259 120.1865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 13 13 13 10 10 10 10 10 11 11 11 6 6 6 11 11 11 6 6 10 10 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 6 6 15 15 6 6 14 14 4 4 5 5 11 11 16 16 11 11 13 13 3 3 3 12 12 12 7 7 34 34 7 7 35 35 12 12 22 22 12 12 21 21 1 1 15 15 2 2 14 14 16 16 40 40 16 16 41 41 21 21 42 42 22 22 43 43 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 10 10 10 13 13 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 19 19 19 19 19 19 18 18 18 18 17 17 17 17 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 5 32 33 12 19 7 8 9 7 8 9 3 32 33 3 32 33 4 12 4 12 14 15 14 15 14 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 18 34 18 34 17 35 17 35 13 16 13 16 3 19 3 19 21 22 21 22 36 37 38 36 37 38 2 20 2 20 1 20 1 20 23 40 23 40 24 41 24 41 18 39 18 39 17 39 17 39 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 44 -55.3845 -177.173 65.2278 20.7021 -161.6546 130.266 13.7181 -105.617 -51.4109 -167.9588 72.7061 -126.5695 -8.1448 115.1762 55.0209 173.4456 -63.2335 -11.7922 162.3765 166.6836 -19.1477 138.6071 -44.3288 -102.3063 74.7578 17.3435 -165.5924 56.0863 174.824 -66.8914 -61.2447 57.493 175.7775 175.771 -65.4913 52.7932 55.2307 -64.5029 173.579 175.8964 56.1628 -65.7553 -65.456 174.8104 52.8923 177.5494 -3.438 0.4984 179.511 -177.9116 3.2974 -0.7644 -179.5553 157.8992 -12.0061 -16.2714 173.8233 15.5256 -161.714 -174.8223 7.9381 -126.9438 53.9827 63.4257 -115.6478 -166.7377 71.5676 -45.7643 10.7121 -110.9827 131.6855 179.5672 0.0164 0.5342 -179.0166 -179.2606 0.5323 -0.4654 179.3275 -178.7821 1.306 0.3181 -179.5939 178.881 -0.7586 -0.204 -179.8436 179.7726 0.0537 -0.0212 -179.7402 -179.8086 -0.09 -0.2563 179.4624 -0.2898 179.9683 179.6216 -0.1204 0.0622 -179.7189 179.6999 -0.0812 0.1412 -179.8313 179.882 -0.0904 -0.0288 179.9437 179.7515 -0.2761 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00096 0.00133 0.00189 0.00306 0.00506 0.00694 0.00836 0.01389 0.01491 0.01545 0.01592 0.01646 0.01680 0.01719 0.01777 0.01825 0.01869 0.02143 0.02184 0.02300 0.02351 0.02357 0.02448 0.02506 0.02519 0.02617 0.02855 0.02915 0.02947 0.03023 0.04471 0.04546 0.04656 0.04804 0.05110 0.05272 0.05350 0.05600 0.05851 0.06204 0.07216 0.08476 0.09815 0.10789 0.11335 0.11396 0.11784 0.11815 0.12007 0.12141 0.12168 0.12331 0.12376 0.12536 0.12596 0.13809 0.14239 0.14386 0.14598 0.14830 0.15095 0.15149 0.15259 0.17470 0.17625 0.17902 0.18351 0.18735 0.19154 0.19347 0.19371 0.19638 0.20463 0.20579 0.20797 0.21439 0.22439 0.24665 0.25116 0.25212 0.25744 0.26945 0.27279 0.27586 0.28066 0.28692 0.28776 0.30738 0.31696 0.32622 0.32868 0.33081 0.33441 0.33497 0.33588 0.33667 0.33966 0.34074 0.34369 0.34712 0.34832 0.34998 0.35341 0.35533 0.35588 0.35667 0.36313 0.36336 0.36474 0.36556 0.37340 0.39188 0.40711 0.40923 0.41402 0.42181 0.43097 0.45630 0.45691 0.46030 0.46734 0.46788 0.50005 0.50572 0.52731 0.73260 Angle between quadratic step and forces= 66.82 degrees. 1 2 3 0.00363795 0.00000470 0.00000000 0.00000222 0.00000004 0.00000004 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 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.33747 3.33741 2.71631 2.57147 2.33173 2.82817 2.72430 2.60296 2.90927 2.91125 2.90556 2.63546 2.64424 2.06392 2.06277 2.06494 2.06462 2.05801 2.06416 2.04419 2.07208 2.80535 2.57147 2.80855 2.81557 2.62908 2.04159 2.61948 2.04543 2.64819 2.65039 2.62912 2.62400 2.05607 2.06914 2.06850 2.04319 2.63537 2.05005 2.63283 2.04597 2.63496 2.04999 2.63813 2.05004 2.04976 1.95973 2.17211 2.10565 2.00510 1.88534 1.93210 1.90399 1.86315 1.98542 1.89385 2.12905 2.07248 2.08054 1.95571 1.88607 1.94667 1.88308 1.90862 1.88097 1.89621 1.94501 1.93743 1.89711 1.88116 1.90538 1.92836 1.85702 1.86545 1.95473 1.93352 1.92121 2.13687 2.13634 2.00528 2.07322 2.07695 2.11905 2.10878 1.94867 2.22488 2.08326 2.11772 2.08208 2.08875 2.10015 2.09409 2.09237 2.12059 2.07012 2.07795 2.06969 2.13555 2.07462 2.06849 2.14005 1.95536 1.92353 1.89761 1.90438 1.90855 1.87252 2.03815 2.12173 2.12329 2.10939 2.08118 2.09261 2.10401 2.08491 2.09425 2.09517 2.09039 2.09762 2.10048 2.08788 2.09482 2.08720 2.09834 2.09765 -0.96664 -3.09225 1.13844 0.36132 -2.82141 2.27357 0.23943 -1.84336 -0.89729 -2.93143 1.26896 -2.20905 -0.14215 2.01020 0.96030 3.02720 -1.10363 -0.20581 2.83400 2.90918 -0.33419 2.41915 -0.77368 -1.78558 1.30477 0.30270 -2.89013 0.97889 3.05126 -1.16748 -1.06892 1.00344 3.06790 3.06778 -1.14304 0.92141 0.96396 -1.12579 3.02953 3.06997 0.98023 -1.14765 -1.14242 3.05102 0.92314 3.09882 -0.06000 0.00870 3.13306 -3.10514 0.05755 -0.01334 -3.13383 2.75586 -0.20955 -0.28399 3.03379 0.27097 -2.82244 -3.05123 0.13855 -2.21559 0.94218 1.10699 -2.01844 -2.91012 1.24909 -0.79874 0.18696 -1.93701 2.29834 3.13404 0.00029 0.00932 -3.12443 -3.12869 0.00929 -0.00812 3.12985 -3.12034 0.02279 0.00555 -3.13450 3.12206 -0.01324 -0.00356 -3.13886 3.13762 0.00094 -0.00037 -3.13706 -3.13825 -0.00157 -0.00447 3.13221 -0.00506 3.14104 3.13499 -0.00210 0.00109 -3.13669 3.13635 -0.00142 0.00246 -3.13865 3.13953 -0.00158 -0.00050 3.14061 3.13726 -0.00482 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00002 0.00003 -0.00001 -0.00005 0.00000 0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00007 0.00002 0.00002 0.00001 0.00003 0.00020 -0.00001 -0.00008 0.00000 -0.00013 0.00002 0.00009 0.00002 -0.00013 0.00032 -0.00035 -0.00010 0.00011 0.00018 -0.00026 0.00001 0.00002 -0.00002 0.00001 0.00004 -0.00005 0.00037 -0.00054 0.00017 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00009 -0.00016 0.00022 -0.00012 0.00013 0.00004 0.00001 -0.00002 0.00001 -0.00012 0.00004 0.00008 -0.00004 -0.00001 0.00005 0.00000 0.00003 -0.00003 -0.00008 0.00007 0.00001 0.00006 -0.00004 -0.00003 0.00054 0.00044 0.00046 -0.00042 0.00009 -0.00010 -0.00009 -0.00019 0.00107 0.00109 0.00098 0.00148 0.00160 0.00153 0.00036 0.00048 0.00042 -0.00195 -0.00225 -0.00088 -0.00118 0.00038 0.00050 0.00035 0.00047 0.00044 0.00056 -0.00008 -0.00009 -0.00010 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00004 -0.00013 -0.00011 -0.00011 -0.00023 -0.00020 -0.00021 -0.00018 -0.00016 -0.00016 0.00011 0.00019 -0.00001 0.00007 -0.00024 -0.00025 -0.00012 -0.00013 0.00106 0.00190 0.00135 0.00219 -0.00051 -0.00112 -0.00139 -0.00200 0.00315 0.00327 0.00396 0.00409 0.00201 0.00234 0.00226 0.00257 0.00291 0.00282 0.00010 0.00010 0.00002 0.00002 0.00016 0.00016 0.00017 0.00018 -0.00008 -0.00008 -0.00020 -0.00021 0.00003 -0.00017 0.00016 -0.00005 -0.00007 -0.00004 -0.00008 -0.00004 -0.00006 -0.00009 -0.00006 -0.00009 0.00012 0.00009 0.00013 0.00010 -0.00003 -0.00008 0.00018 0.00012 0.00001 0.00002 0.00004 0.00005 -0.00006 -0.00007 -0.00000 -0.00001 -0.00001 -0.00003 0.00006 -0.00005 0.00003 0.00001 -0.00001 0.00011 0.00004 0.00001 -0.00000 0.00000 -0.00002 0.00003 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00013 -0.00009 0.00007 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00014 -0.00007 -0.00002 -0.00000 0.00002 0.00002 -0.00005 0.00001 0.00005 0.00000 -0.00001 0.00006 -0.00001 -0.00000 0.00003 -0.00000 0.00000 -0.00000 0.00008 0.00004 -0.00009 -0.00005 -0.00001 0.00001 0.00001 -0.00005 0.00009 -0.00002 0.00003 -0.00001 -0.00005 0.00000 0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00007 0.00002 0.00002 0.00001 0.00003 0.00020 -0.00001 -0.00008 0.00000 -0.00013 0.00002 0.00009 0.00002 -0.00013 0.00032 -0.00035 -0.00010 0.00011 0.00018 -0.00026 0.00001 0.00002 -0.00002 0.00001 0.00004 -0.00005 0.00037 -0.00054 0.00017 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00009 -0.00016 0.00022 -0.00012 0.00013 0.00004 0.00001 -0.00002 0.00001 -0.00012 0.00004 0.00008 -0.00004 -0.00001 0.00005 0.00000 0.00003 -0.00003 -0.00008 0.00007 0.00001 0.00006 -0.00004 -0.00003 0.00054 0.00044 0.00046 -0.00042 0.00009 -0.00010 -0.00009 -0.00019 0.00107 0.00109 0.00098 0.00148 0.00160 0.00153 0.00036 0.00048 0.00042 -0.00195 -0.00225 -0.00088 -0.00118 0.00038 0.00050 0.00035 0.00047 0.00044 0.00056 -0.00008 -0.00009 -0.00010 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00004 -0.00013 -0.00011 -0.00011 -0.00023 -0.00020 -0.00021 -0.00018 -0.00016 -0.00016 0.00011 0.00019 -0.00001 0.00007 -0.00024 -0.00025 -0.00012 -0.00013 0.00106 0.00190 0.00135 0.00219 -0.00051 -0.00112 -0.00139 -0.00200 0.00315 0.00327 0.00396 0.00409 0.00201 0.00234 0.00226 0.00257 0.00291 0.00282 0.00010 0.00010 0.00002 0.00002 0.00016 0.00016 0.00017 0.00018 -0.00008 -0.00008 -0.00020 -0.00021 0.00003 -0.00017 0.00016 -0.00005 -0.00007 -0.00004 -0.00008 -0.00004 -0.00006 -0.00009 -0.00006 -0.00009 0.00012 0.00009 0.00013 0.00010 -0.00003 -0.00008 0.00018 0.00012 0.00001 0.00002 0.00004 0.00005 -0.00006 -0.00007 -0.00000 -0.00001 3.33745 3.33738 2.71637 2.57141 2.33176 2.82818 2.72429 2.60307 2.90931 2.91126 2.90556 2.63546 2.64423 2.06395 2.06277 2.06494 2.06462 2.05801 2.06416 2.04418 2.07206 2.80522 2.57137 2.80862 2.81558 2.62910 2.04159 2.61947 2.04544 2.64805 2.65031 2.62910 2.62400 2.05610 2.06917 2.06845 2.04319 2.63542 2.05005 2.63282 2.04604 2.63495 2.04999 2.63816 2.05003 2.04976 1.95973 2.17218 2.10569 2.00501 1.88529 1.93209 1.90400 1.86317 1.98537 1.89394 2.12903 2.07252 2.08053 1.95566 1.88607 1.94669 1.88309 1.90865 1.88095 1.89620 1.94494 1.93745 1.89713 1.88118 1.90541 1.92856 1.85702 1.86537 1.95473 1.93339 1.92123 2.13695 2.13635 2.00515 2.07354 2.07660 2.11895 2.10889 1.94885 2.22461 2.08327 2.11774 2.08206 2.08876 2.10019 2.09405 2.09274 2.12004 2.07029 2.07796 2.06966 2.13555 2.07462 2.06850 2.14003 1.95527 1.92337 1.89784 1.90426 1.90868 1.87255 2.03816 2.12171 2.12330 2.10927 2.08123 2.09269 2.10397 2.08490 2.09430 2.09517 2.09042 2.09759 2.10040 2.08795 2.09483 2.08726 2.09830 2.09762 -0.96610 -3.09182 1.13890 0.36090 -2.82131 2.27347 0.23934 -1.84356 -0.89622 -2.93034 1.26994 -2.20757 -0.14055 2.01174 0.96066 3.02768 -1.10322 -0.20777 2.83175 2.90830 -0.33537 2.41953 -0.77319 -1.78523 1.30524 0.30314 -2.88957 0.97881 3.05116 -1.16758 -1.06895 1.00340 3.06785 3.06776 -1.14308 0.92137 0.96382 -1.12590 3.02941 3.06975 0.98002 -1.14785 -1.14261 3.05086 0.92298 3.09894 -0.05981 0.00869 3.13313 -3.10538 0.05730 -0.01346 -3.13396 2.75692 -0.20765 -0.28263 3.03598 0.27046 -2.82357 -3.05262 0.13654 -2.21244 0.94545 1.11095 -2.01435 -2.90811 1.25143 -0.79648 0.18953 -1.93411 2.30117 3.13414 0.00039 0.00935 -3.12441 -3.12853 0.00945 -0.00795 3.13003 -3.12041 0.02271 0.00535 -3.13471 3.12210 -0.01341 -0.00340 -3.13891 3.13755 0.00090 -0.00045 -3.13710 -3.13831 -0.00166 -0.00453 3.13212 -0.00494 3.14113 3.13512 -0.00200 0.00106 -3.13677 3.13653 -0.00130 0.00248 -3.13863 3.13958 -0.00152 -0.00056 3.14054 3.13725 -0.00483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.017421 0.003639 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.239963e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 705 A 680 A 680 1086 705 98 98 2488.3562061596 44 44 44 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 -0.0545551769 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.431292 0.000000 5.493935 8.213247 0.000000 5.404478 5.571125 4.010320 0.000000 5.309085 6.335171 2.365376 2.289734 0.000000 5.245197 5.288038 3.620491 2.822865 1.496604 0.000000 4.029791 4.024985 4.282722 2.872814 2.456747 1.539519 0.000000 5.619316 5.995817 3.882224 4.322818 2.498645 1.540567 2.471959 0.000000 6.559958 5.384525 4.761842 3.073456 2.471664 1.537554 2.577079 2.498275 0.000000 5.973774 7.675941 1.437412 3.527875 1.441636 2.599864 3.685332 2.884867 3.518357 0.000000 5.289174 6.331752 2.795980 1.233899 1.377428 2.497726 2.922154 3.787766 3.128950 2.376287 0.000000 5.561335 7.553181 2.366635 2.385269 2.413014 3.797676 4.166257 4.848383 4.542773 2.646301 1.484527 0.000000 5.501676 8.278787 1.360761 3.557465 2.742070 4.163678 4.609053 4.826840 5.169281 2.324059 2.449704 1.360762 0.000000 4.532230 2.725257 5.652025 3.459910 3.669490 2.567042 1.394626 3.424914 2.932254 4.983680 3.923359 5.252867 5.876116 0.000000 2.723724 4.525666 3.929072 3.346303 2.861934 2.529827 1.399273 3.128328 3.853474 3.815801 3.171015 4.006399 4.194176 2.409850 0.000000 6.208972 8.094675 3.735025 2.888156 3.773032 5.046261 5.223430 6.239684 5.590425 4.100660 2.559688 1.486219 2.483677 6.105240 5.036846 0.000000 1.766112 3.997113 5.105039 4.203062 4.197803 3.808868 2.408333 4.356756 4.976549 5.161776 4.272473 4.982902 5.208765 2.766154 1.386171 5.767843 0.000000 3.997135 1.766082 6.504441 4.296603 4.777948 3.834624 2.404848 4.570434 4.318129 6.063894 4.851108 6.017724 6.618949 1.391248 2.759603 6.709777 2.367375 0.000000 5.936730 9.429998 2.359583 4.861880 4.209706 5.588514 5.897700 6.126241 6.654129 3.634973 3.860783 2.557090 1.489937 7.161425 5.245454 3.047833 6.058965 7.752864 0.000000 2.721402 2.718204 6.314659 4.650215 5.032632 4.362306 2.823885 4.992373 5.206091 6.179514 5.034732 5.937962 6.371079 2.438484 2.433401 6.589361 1.391272 1.388561 7.302367 0.000000 7.522469 9.426137 4.404008 4.058604 4.762991 6.127423 6.501148 7.247379 6.533686 4.800525 3.673233 2.499616 3.152108 7.401718 6.368184 1.401361 7.150132 8.073626 3.342280 7.989117 0.000000 5.831406 7.535058 4.747767 2.991979 4.473049 5.495785 5.299431 6.808848 6.023067 5.107253 3.150589 2.520757 3.543405 5.948323 5.033466 1.402525 5.453921 6.298170 3.998084 6.095421 2.411042 0.000000 8.358625 10.162736 5.759352 5.014745 6.056576 7.354607 7.602977 8.552891 7.674808 6.185702 4.866536 3.787051 4.464228 8.378062 7.447398 2.431768 8.077479 8.933356 4.427836 8.819390 1.394577 2.788471 0.000000 6.874586 8.435338 6.024131 4.194154 5.828141 6.834103 6.601710 8.181840 7.241592 6.424030 4.481425 3.797624 4.746259 7.123359 6.341206 2.427892 6.620677 7.365016 4.940182 7.146448 2.781894 1.393233 2.411523 0.000000 8.078047 9.719487 6.456066 5.073386 6.509801 7.663479 7.649670 8.968572 7.989502 6.887556 5.198080 4.297474 5.125947 8.259412 7.439563 2.811500 7.851781 8.624274 5.125745 8.452748 2.415832 2.419811 1.394363 1.396040 0.000000 5.034066 6.350880 3.481489 4.697877 2.748120 2.197669 2.737723 1.092182 3.470144 2.851765 4.006799 4.823075 4.542593 3.862678 2.873626 6.256875 4.051885 4.791036 5.677957 4.910623 7.284255 6.830565 8.606162 8.223237 9.023601 0.000000 5.825391 5.493430 4.937032 4.924930 3.424855 2.146569 2.645949 1.091572 2.747885 3.968168 4.604336 5.779291 5.841427 3.193301 3.442176 7.112771 4.450368 4.262625 7.136334 4.830963 8.181822 7.550216 9.449124 8.905032 9.774527 1.765487 0.000000 6.625528 6.932708 4.003786 4.815491 2.824999 2.191641 3.447491 1.092721 2.696410 2.821875 4.173555 5.139498 5.047678 4.356945 4.140151 6.553290 5.416458 5.581658 6.340282 6.067410 7.398389 7.294781 8.739185 8.648923 9.299797 1.782695 1.764565 0.000000 7.368725 6.467629 4.698645 3.592651 2.654987 2.152169 3.500320 2.755791 1.092550 3.314015 3.415112 4.659136 5.188513 4.010346 4.652680 5.741251 5.879753 5.397864 6.660929 6.231351 6.493519 6.387704 7.677312 7.584663 8.165736 3.735663 3.174675 2.507155 0.000000 6.661261 5.153864 5.112964 2.479988 2.770344 2.185017 2.820397 3.462743 1.089052 3.988917 2.919533 4.357645 5.239256 2.939821 4.071286 5.158374 5.060267 4.224018 6.711968 5.163544 6.100547 5.440476 7.116749 6.555964 7.319343 4.336903 3.716374 3.737323 1.772714 0.000000 6.896411 5.016496 5.662624 3.982247 3.428695 2.182044 2.888637 2.687777 1.092308 4.422680 4.146380 5.582383 6.164614 2.849886 4.250752 6.626080 5.227558 4.191216 7.636541 5.245050 7.606575 6.964377 8.724967 8.167756 8.978227 3.730089 2.489823 2.916379 1.765148 1.777757 0.000000 6.193099 7.858454 2.028376 4.372225 2.101604 2.708001 3.869354 2.376765 3.668570 1.081736 3.308328 3.697892 3.220975 5.155448 4.027075 5.166731 5.379751 6.256371 4.372928 6.391952 5.862541 6.132259 7.252035 7.469340 7.960981 2.231948 3.448774 2.118940 3.402732 4.384600 4.381878 0.000000 6.970527 8.404613 2.045457 3.794667 2.098185 3.289157 4.517324 3.666029 3.805597 1.096499 2.695923 2.778794 2.596243 5.718594 4.792454 4.054841 6.131886 6.870953 3.823629 7.087018 4.467801 5.230004 5.842655 6.441589 6.705541 3.810761 4.720271 3.353623 3.333446 4.167620 4.773034 1.785170 0.000000 5.612097 2.837630 6.222865 3.738434 4.027121 2.799079 2.163170 3.648520 2.570321 5.348830 4.311405 5.746394 6.468506 1.080361 3.400437 6.567396 3.846040 2.138604 7.837718 3.402821 7.781911 6.463152 8.741564 7.587952 8.658555 4.332090 3.289997 4.407078 3.640912 2.506335 2.219047 5.493478 5.941784 0.000000 2.850111 5.607915 3.015687 3.537853 2.583304 2.718940 2.158515 3.117628 4.200709 3.176713 2.991643 3.505936 3.385296 3.395147 1.082397 4.665478 2.143049 3.841853 4.341110 3.406128 5.915999 4.876069 7.069725 6.223114 7.204461 2.599742 3.697494 3.996150 4.798617 4.509847 4.751323 3.390997 4.209431 4.305547 0.000000 6.056362 9.555176 3.295563 4.950654 4.792422 6.162395 6.310097 6.882023 7.160023 4.461177 4.148368 2.733929 2.149426 7.469647 5.622533 2.669871 6.272920 7.947015 1.088027 7.443095 2.868871 3.409736 3.710297 4.141391 4.273974 6.484941 7.854068 7.172596 7.242617 7.064270 8.161153 5.296709 4.603417 8.161772 4.828663 0.000000 6.968261 10.359634 2.729784 5.576770 4.750895 6.177666 6.691698 6.605621 7.146146 3.910788 4.513446 3.207155 2.132134 7.987358 6.146654 3.649311 7.051716 8.679805 1.094943 8.299737 3.561814 4.769798 4.618363 5.601856 5.543496 6.184261 7.662662 6.649246 6.991896 7.252623 8.149480 4.575307 3.857248 8.591798 5.213872 1.778444 0.000000 5.434079 9.443058 2.517228 5.404309 4.542900 5.773430 5.943300 6.117699 7.010321 3.938355 4.396627 3.294678 2.113102 7.236496 5.092684 3.925405 5.799335 7.721883 1.094604 7.123752 4.381245 4.682043 5.413118 5.658242 5.980737 5.493631 7.080986 6.409732 7.090785 7.174366 7.914170 4.474902 4.353274 8.008850 4.101826 1.780799 1.763342 0.000000 2.872122 2.869475 7.233968 5.560604 6.076323 5.443459 3.905068 6.031160 6.257244 7.198731 5.997525 6.803579 7.224062 3.420377 3.415043 7.331312 2.163225 2.161698 8.037832 1.081207 8.730237 6.690935 9.462712 7.619567 8.972417 5.893331 5.818226 7.113950 7.295268 6.166283 6.251075 7.416240 8.114663 4.294239 4.299331 8.095230 9.071797 7.800670 0.000000 8.027761 9.996132 4.124712 4.496000 4.740552 6.176789 6.777559 7.147430 6.561267 4.486828 3.886912 2.693741 3.038435 7.780591 6.699658 2.150818 7.626942 8.580804 3.198319 8.543642 1.084841 3.393836 2.151731 3.866726 3.398030 7.181694 8.142647 7.147762 6.351136 6.255326 7.652891 5.496339 3.968871 8.116985 6.144112 2.995355 3.101064 4.292265 9.353950 0.000000 4.925282 6.553349 4.756083 2.623621 4.214028 5.016160 4.556995 6.339891 5.633902 5.057416 2.966780 2.730892 3.727131 5.108330 4.224265 2.152381 4.489805 5.319826 4.331584 5.057868 3.393068 1.082681 3.871141 2.149732 3.399791 6.343493 6.979537 6.961753 6.165609 5.066792 6.483297 6.000996 5.380241 5.706279 4.219373 3.869391 5.243028 4.820087 5.619499 4.289018 0.000000 9.381015 11.204727 6.437684 5.967785 6.877979 8.216642 8.574096 9.364100 8.475171 6.864939 5.761205 4.649084 5.191798 9.374752 8.446426 3.410650 9.122994 9.979323 5.018035 9.887604 2.150351 3.873262 1.084810 3.397354 2.154556 9.425716 10.293280 9.459470 8.373179 7.935606 9.538752 7.907938 6.395169 9.697246 8.020586 4.333704 4.993383 6.028125 10.542816 2.473964 4.955935 0.000000 6.908765 8.269022 6.857304 4.710954 6.520347 7.376658 6.944598 8.757161 7.771276 7.247154 5.178232 4.666460 5.620815 7.300421 6.648402 3.407118 6.716188 7.355315 5.807171 7.086220 3.866713 2.147628 3.396039 1.084833 2.154385 8.798576 9.393279 9.314311 8.226300 7.027669 8.620100 8.263212 7.351831 7.781415 6.656225 4.979404 6.544658 6.415532 7.422089 4.951547 2.470732 4.296340 0.000000 8.931275 10.480187 7.523876 6.055592 7.580100 8.705250 8.647626 10.033296 8.978854 7.967505 6.256132 5.382142 6.185598 9.185067 8.433675 3.896185 8.764163 9.482041 6.087495 9.298814 3.400130 3.402537 2.154892 2.155984 1.084686 10.097373 10.821283 10.368604 9.160223 8.257895 9.949106 9.042000 7.758840 9.563652 8.231013 5.176393 6.456339 6.917748 9.748264 4.295435 4.295193 2.485836 2.484258 0.000000 C20H19Cl2NO2 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 0 357.1254999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;5;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9535,-1.3544,3.1561;4.8356,-1.8593,-1.4196;-1.6403,2.3784,1.3302;-.4764,-.1835,-1.5271;-.2222,1.8391,-.4845;1.2258,1.9616,-.8422;1.9575,.7212,-.298;1.8555,3.1867,-.1522;1.3547,2.1387,-2.364;-.9973,2.8784,.1459;-.9242,.6919,-.7817;-2.1958,.5259,-.0339;-2.4055,1.2818,1.0781;2.9397,.0603,-1.0352;1.6675,.2841,.9992;-3.0938,-.6061,-.3817;2.3463,-.8044,1.5245;3.6023,-1.0247,-.4701;-3.3903,1.036,2.1688;3.3268,-1.4858,.8104;-4.4414,-.3624,-.6791;-2.6302,-1.9296,-.4026;-5.3079,-1.4119,-.9834;-3.4949,-2.9781,-.7089;-4.8363,-2.7239,-1.0006;1.7297,3.1563,.9323;2.9259,3.1826,-.3659;1.4418,4.1214,-.5386;.7485,2.9952,-2.6686;1.0057,1.2563,-2.8985;2.3891,2.3444,-2.6481;-.3806,3.7094,.4609;-1.7915,3.2313,-.5227;3.1857,.3638,-2.0424;.9037,.7792,1.5849;-3.8419,.0488,2.0962;-4.1798,1.7942,2.1435;-2.8789,1.1309,3.1319;3.8455,-2.336,1.2311;-4.8095,.6581,-.6724;-1.5921,-2.1338,-.1725;-6.3479,-1.2031,-1.2105;-3.1214,-3.9966,-.7163;-5.507,-3.5422,-1.2396; 0.2613723 0.1231649 0.1139189 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= 680 RedAO= T EigKep= 1.60D-06 NBF= 680 NBsUse= 675 1.00D-06 EigRej= 9.90D-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= 690 690 690 690 690 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1899.55543266850 -1899.55543267 1 1.893084215578e+03 -9.442636385060e+03 3.161697868121e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773860578 LenY= 3773362848 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= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13582 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 5.65D-14 1.00D-09 XBig12= 2.93D+02 5.08D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 5.65D-14 1.00D-09 XBig12= 5.16D+01 1.00D+00. 132 vectors produced by pass 2 Test12= 5.65D-14 1.00D-09 XBig12= 4.10D-01 5.19D-02. 132 vectors produced by pass 3 Test12= 5.65D-14 1.00D-09 XBig12= 1.81D-03 3.26D-03. 132 vectors produced by pass 4 Test12= 5.65D-14 1.00D-09 XBig12= 5.67D-06 1.88D-04. 122 vectors produced by pass 5 Test12= 5.65D-14 1.00D-09 XBig12= 1.19D-08 8.22D-06. 57 vectors produced by pass 6 Test12= 5.65D-14 1.00D-09 XBig12= 1.82D-11 3.13D-07. 3 vectors produced by pass 7 Test12= 5.65D-14 1.00D-09 XBig12= 2.66D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 842 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 369.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.003 -18.864 384.000 -29.542 13.019 342.560 409.559 -33.711 432.585 -34.120 21.247 398.883 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT146261.700S Thu Jun 1 08:18:17 2023 -101.56102 -101.56071 -19.17469 -19.09591 -14.34708 -10.28147 -10.26491 -10.25831 -10.24878 -10.24865 -10.24086 -10.20343 -10.19630 -10.18909 -10.18856 -10.18790 -10.18362 -10.17407 -10.17359 -10.17317 -10.17269 -10.17193 -10.17162 -10.16737 -10.15720 -9.47568 -9.47528 -7.24017 -7.23979 -7.23058 -7.23021 -7.23019 -7.22982 -1.10006 -1.04476 -0.94614 -0.91231 -0.87770 -0.86427 -0.84335 -0.81779 -0.80307 -0.75868 -0.75139 -0.74705 -0.74211 -0.71689 -0.70771 -0.68771 -0.64307 -0.62074 -0.61114 -0.60582 -0.60515 -0.57517 -0.54599 -0.53606 -0.52963 -0.51960 -0.50904 -0.49735 -0.47780 -0.46734 -0.45925 -0.45602 -0.45365 -0.44278 -0.44104 -0.44049 -0.42929 -0.42318 -0.42058 -0.41356 -0.40913 -0.40440 -0.40167 -0.39824 -0.39121 -0.38747 -0.37756 -0.37589 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.386610 0.397472 -0.019053 -0.342342 0.293628 0.167899 -0.478291 -0.719918 -0.498384 -0.038190 -0.315955 1.122747 -0.538013 -0.555606 -0.462777 0.764576 0.289738 0.665204 -0.711864 -0.779779 -0.275652 -0.710954 -0.336014 -0.427785 -0.254753 0.181266 0.176623 0.185560 0.167308 0.177755 0.160075 0.227097 0.194794 0.172583 0.177781 0.188246 0.199096 0.182598 0.194320 0.147042 0.174739 0.156801 0.156358 0.157416 -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 Cl O O N C C C C C C C C C C C C C C C C C C C C 0.386610 0.397472 -0.019053 -0.342342 0.293628 0.167899 -0.478291 -0.176469 0.006754 0.383701 -0.315955 1.122747 -0.538013 -0.383023 -0.284996 0.764576 0.289738 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Gaussian 16 1-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C20H19Cl2NO2)] 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 0 357.1254999999997 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oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/oxaziclomefone/gauss #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 oxaziclomefone CONF3 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 705 A 680 A 680 1086 705 98 98 2488.3562061596 44 44 44 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 -0.0545551769 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.431292 0.000000 5.493935 8.213247 0.000000 5.404478 5.571125 4.010320 0.000000 5.309085 6.335171 2.365376 2.289734 0.000000 5.245197 5.288038 3.620491 2.822865 1.496604 0.000000 4.029791 4.024985 4.282722 2.872814 2.456747 1.539519 0.000000 5.619316 5.995817 3.882224 4.322818 2.498645 1.540567 2.471959 0.000000 6.559958 5.384525 4.761842 3.073456 2.471664 1.537554 2.577079 2.498275 0.000000 5.973774 7.675941 1.437412 3.527875 1.441636 2.599864 3.685332 2.884867 3.518357 0.000000 5.289174 6.331752 2.795980 1.233899 1.377428 2.497726 2.922154 3.787766 3.128950 2.376287 0.000000 5.561335 7.553181 2.366635 2.385269 2.413014 3.797676 4.166257 4.848383 4.542773 2.646301 1.484527 0.000000 5.501676 8.278787 1.360761 3.557465 2.742070 4.163678 4.609053 4.826840 5.169281 2.324059 2.449704 1.360762 0.000000 4.532230 2.725257 5.652025 3.459910 3.669490 2.567042 1.394626 3.424914 2.932254 4.983680 3.923359 5.252867 5.876116 0.000000 2.723724 4.525666 3.929072 3.346303 2.861934 2.529827 1.399273 3.128328 3.853474 3.815801 3.171015 4.006399 4.194176 2.409850 0.000000 6.208972 8.094675 3.735025 2.888156 3.773032 5.046261 5.223430 6.239684 5.590425 4.100660 2.559688 1.486219 2.483677 6.105240 5.036846 0.000000 1.766112 3.997113 5.105039 4.203062 4.197803 3.808868 2.408333 4.356756 4.976549 5.161776 4.272473 4.982902 5.208765 2.766154 1.386171 5.767843 0.000000 3.997135 1.766082 6.504441 4.296603 4.777948 3.834624 2.404848 4.570434 4.318129 6.063894 4.851108 6.017724 6.618949 1.391248 2.759603 6.709777 2.367375 0.000000 5.936730 9.429998 2.359583 4.861880 4.209706 5.588514 5.897700 6.126241 6.654129 3.634973 3.860783 2.557090 1.489937 7.161425 5.245454 3.047833 6.058965 7.752864 0.000000 2.721402 2.718204 6.314659 4.650215 5.032632 4.362306 2.823885 4.992373 5.206091 6.179514 5.034732 5.937962 6.371079 2.438484 2.433401 6.589361 1.391272 1.388561 7.302367 0.000000 7.522469 9.426137 4.404008 4.058604 4.762991 6.127423 6.501148 7.247379 6.533686 4.800525 3.673233 2.499616 3.152108 7.401718 6.368184 1.401361 7.150132 8.073626 3.342280 7.989117 0.000000 5.831406 7.535058 4.747767 2.991979 4.473049 5.495785 5.299431 6.808848 6.023067 5.107253 3.150589 2.520757 3.543405 5.948323 5.033466 1.402525 5.453921 6.298170 3.998084 6.095421 2.411042 0.000000 8.358625 10.162736 5.759352 5.014745 6.056576 7.354607 7.602977 8.552891 7.674808 6.185702 4.866536 3.787051 4.464228 8.378062 7.447398 2.431768 8.077479 8.933356 4.427836 8.819390 1.394577 2.788471 0.000000 6.874586 8.435338 6.024131 4.194154 5.828141 6.834103 6.601710 8.181840 7.241592 6.424030 4.481425 3.797624 4.746259 7.123359 6.341206 2.427892 6.620677 7.365016 4.940182 7.146448 2.781894 1.393233 2.411523 0.000000 8.078047 9.719487 6.456066 5.073386 6.509801 7.663479 7.649670 8.968572 7.989502 6.887556 5.198080 4.297474 5.125947 8.259412 7.439563 2.811500 7.851781 8.624274 5.125745 8.452748 2.415832 2.419811 1.394363 1.396040 0.000000 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C20H19Cl2NO2 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 0 357.1254999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;5;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9535,-1.3544,3.1561;4.8356,-1.8593,-1.4196;-1.6403,2.3784,1.3302;-.4764,-.1835,-1.5271;-.2222,1.8391,-.4845;1.2258,1.9616,-.8422;1.9575,.7212,-.298;1.8555,3.1867,-.1522;1.3547,2.1387,-2.364;-.9973,2.8784,.1459;-.9242,.6919,-.7817;-2.1958,.5259,-.0339;-2.4055,1.2818,1.0781;2.9397,.0603,-1.0352;1.6675,.2841,.9992;-3.0938,-.6061,-.3817;2.3463,-.8044,1.5245;3.6023,-1.0247,-.4701;-3.3903,1.036,2.1688;3.3268,-1.4858,.8104;-4.4414,-.3624,-.6791;-2.6302,-1.9296,-.4026;-5.3079,-1.4119,-.9834;-3.4949,-2.9781,-.7089;-4.8363,-2.7239,-1.0006;1.7297,3.1563,.9323;2.9259,3.1826,-.3659;1.4418,4.1214,-.5386;.7485,2.9952,-2.6686;1.0057,1.2563,-2.8985;2.3891,2.3444,-2.6481;-.3806,3.7094,.4609;-1.7915,3.2313,-.5227;3.1857,.3638,-2.0424;.9037,.7792,1.5849;-3.8419,.0488,2.0962;-4.1798,1.7942,2.1435;-2.8789,1.1309,3.1319;3.8455,-2.336,1.2311;-4.8095,.6581,-.6724;-1.5921,-2.1338,-.1725;-6.3479,-1.2031,-1.2105;-3.1214,-3.9966,-.7163;-5.507,-3.5422,-1.2396; 0.2613723 0.1231649 0.1139189 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= 680 RedAO= T EigKep= 1.60D-06 NBF= 680 NBsUse= 675 1.00D-06 EigRej= 9.90D-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= 691 690 690 690 691 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1899.55543266857 -1899.55543267 1 1.893084216845e+03 -9.442636377955e+03 3.161697859748e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773860578 LenY= 3773362848 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. PT1184.300S Thu Jun 1 08:19:36 2023 -101.56102 -101.56071 -19.17470 -19.09590 -14.34708 -10.28147 -10.26491 -10.25831 -10.24878 -10.24865 -10.24086 -10.20343 -10.19630 -10.18909 -10.18856 -10.18790 -10.18362 -10.17407 -10.17359 -10.17317 -10.17269 -10.17193 -10.17162 -10.16737 -10.15720 -9.47568 -9.47528 -7.24017 -7.23979 -7.23058 -7.23021 -7.23019 -7.22982 -1.10006 -1.04476 -0.94614 -0.91231 -0.87770 -0.86427 -0.84335 -0.81779 -0.80307 -0.75868 -0.75139 -0.74705 -0.74211 -0.71689 -0.70771 -0.68771 -0.64307 -0.62074 -0.61114 -0.60582 -0.60515 -0.57517 -0.54599 -0.53606 -0.52963 -0.51960 -0.50904 -0.49735 -0.47780 -0.46734 -0.45925 -0.45602 -0.45365 -0.44278 -0.44104 -0.44049 -0.42929 -0.42318 -0.42058 -0.41356 -0.40913 -0.40440 -0.40167 -0.39824 -0.39121 -0.38747 -0.37756 -0.37589 -0.36899 -0.36417 -0.35787 -0.35416 -0.34807 -0.34683 -0.34140 -0.32724 -0.32406 -0.32135 -0.27893 -0.27022 -0.26369 -0.25821 -0.25502 -0.25173 -0.23359 -0.04229 -0.03271 -0.03014 -0.01709 -0.01288 -0.00749 0.00103 0.01115 0.01515 0.01607 0.02118 0.02769 0.03078 0.03286 0.04064 0.04295 0.04455 0.04886 0.05121 0.05450 0.05853 0.06096 0.06516 0.06656 0.06782 0.07346 0.07847 0.08303 0.08703 0.08823 0.09085 0.09274 0.09566 0.09742 0.10239 0.10543 0.10918 0.11114 0.11559 0.11970 0.12089 0.12381 0.12505 0.12541 0.12843 0.13121 0.13457 0.13703 0.13942 0.13991 0.14291 0.14798 0.15266 0.15500 0.15555 0.16095 0.16287 0.16616 0.16926 0.17295 0.17471 0.17801 0.18029 0.18228 0.18316 0.18488 0.18707 0.19224 0.19405 0.19488 0.20031 0.20164 0.20407 0.20646 0.20729 0.21052 0.21216 0.21576 0.21703 0.21784 0.21894 0.22308 0.22715 0.22934 0.23504 0.23652 0.23740 0.24020 0.24359 0.24678 0.24713 0.25277 0.25535 0.25606 0.25788 0.26446 0.26697 0.26923 0.27073 0.27194 0.27681 0.28093 0.28414 0.28579 0.28826 0.29165 0.29260 0.29489 0.29565 0.30063 0.30232 0.30846 0.30955 0.31352 0.31677 0.31898 0.32242 0.32455 0.33194 0.33505 0.33889 0.33984 0.34459 0.34862 0.35282 0.35464 0.36153 0.36879 0.37269 0.37900 0.38566 0.38919 0.38955 0.40027 0.41080 0.41330 0.41622 0.42200 0.42651 0.43807 0.44857 0.44956 0.45901 0.46667 0.46995 0.47129 0.48314 0.48537 0.48640 0.48938 0.49823 0.50586 0.50776 0.51960 0.52275 0.52980 0.53493 0.53784 0.54176 0.54773 0.55485 0.55566 0.56282 0.56540 0.56938 0.57279 0.57450 0.58087 0.58254 0.58356 0.58985 0.59629 0.59862 0.60461 0.61076 0.61381 0.61878 0.62753 0.63190 0.63742 0.64175 0.65350 0.65867 0.66159 0.66524 0.66773 0.67247 0.68360 0.68532 0.68823 0.69311 0.69630 0.69932 0.71000 0.71379 0.71683 0.71913 0.72176 0.72896 0.73077 0.73598 0.73919 0.74038 0.74485 0.74771 0.75284 0.75900 0.76186 0.76588 0.76990 0.77627 0.78220 0.78643 0.79197 0.80382 0.80977 0.81518 0.82806 0.83280 0.83694 0.84548 0.84894 0.85079 0.85525 0.86005 0.86631 0.86871 0.87059 0.87288 0.87758 0.88738 0.89095 0.90066 0.90291 0.91184 0.91888 0.92253 0.93240 0.93857 0.94175 0.94633 0.95547 0.95569 0.96090 0.97308 0.98182 0.98747 0.98895 0.99335 0.99900 1.01130 1.02701 1.02987 1.04223 1.05115 1.05601 1.06486 1.06693 1.07067 1.08127 1.08726 1.09557 1.10495 1.10778 1.12360 1.13824 1.14076 1.15059 1.15503 1.17045 1.18373 1.19809 1.20412 1.21453 1.22007 1.23914 1.24728 1.24933 1.25756 1.26674 1.27622 1.28793 1.29735 1.30422 1.31599 1.32830 1.33769 1.34044 1.34768 1.36036 1.36875 1.37970 1.39142 1.42329 1.44170 1.45378 1.46385 1.47125 1.47452 1.48874 1.50079 1.50753 1.51344 1.51870 1.52317 1.52444 1.53741 1.54432 1.54862 1.55428 1.56527 1.56783 1.57288 1.57546 1.58177 1.59076 1.59367 1.60652 1.61282 1.61630 1.62571 1.62741 1.62997 1.64228 1.65050 1.65186 1.66592 1.66848 1.67376 1.68418 1.69854 1.70448 1.70873 1.71805 1.72411 1.72595 1.74085 1.74421 1.75605 1.76271 1.77736 1.78101 1.78919 1.79936 1.80633 1.81245 1.81747 1.81944 1.83032 1.83419 1.84610 1.84808 1.86208 1.87153 1.88378 1.88925 1.90823 1.92218 1.92452 1.93400 1.93741 1.94127 1.94821 1.95391 1.95526 1.96285 1.97131 1.98051 1.99233 1.99829 1.99934 2.00800 2.01118 2.02406 2.03051 2.05128 2.05472 2.06029 2.07095 2.07157 2.08179 2.10241 2.11573 2.12699 2.14830 2.16316 2.16525 2.19533 2.19788 2.20938 2.22263 2.22608 2.24045 2.24942 2.27128 2.27468 2.28580 2.30747 2.30793 2.32173 2.33351 2.33821 2.34843 2.36569 2.38454 2.39691 2.41301 2.41604 2.42111 2.43479 2.44142 2.45333 2.46695 2.48275 2.48623 2.49583 2.51444 2.51650 2.52961 2.54575 2.54655 2.55236 2.55938 2.56949 2.57425 2.58058 2.59887 2.60704 2.61351 2.62707 2.63677 2.64044 2.64622 2.65865 2.66954 2.67114 2.68975 2.70291 2.71017 2.71168 2.72144 2.72711 2.74182 2.74553 2.74740 2.75864 2.76977 2.77186 2.77607 2.78385 2.79393 2.81173 2.81644 2.81916 2.82098 2.84180 2.85635 2.85889 2.86829 2.87317 2.87922 2.88919 2.90596 2.91719 2.93077 2.94356 2.94696 2.95183 2.96454 2.97227 2.98367 2.99242 3.00487 3.01474 3.02767 3.04843 3.06019 3.09689 3.10306 3.11913 3.13616 3.15616 3.18374 3.18998 3.20352 3.21766 3.23246 3.24086 3.25450 3.26069 3.29704 3.32776 3.36102 3.37270 3.38123 3.38624 3.40080 3.41535 3.44645 3.46470 3.51034 3.52013 3.55005 3.57602 3.62462 3.63508 3.67375 3.71401 3.73702 3.75999 3.79999 3.80484 3.81276 3.82607 3.83619 3.84695 3.85252 3.87088 3.88577 3.93784 3.99942 4.01166 4.04251 4.06180 4.11767 4.13063 4.15585 4.16535 4.18352 4.23481 4.24823 4.32667 4.41771 4.42740 4.84744 4.85334 4.91566 4.98827 5.11476 5.18251 5.34681 5.43159 5.74967 5.85275 9.77396 9.79835 23.53894 23.61884 23.74719 23.79303 23.85696 23.88496 23.91227 23.95442 23.96467 23.96947 23.97746 23.99572 24.01052 24.05661 24.07066 24.07531 24.10180 24.15787 24.16389 24.20375 25.83355 25.89124 26.11187 26.23412 26.61537 26.69703 35.59401 49.95246 50.06420 215.76517 215.79449 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 Cl Cl O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.386610 0.397472 -0.019053 -0.342341 0.293627 0.167899 -0.478292 -0.719918 -0.498384 -0.038189 -0.315955 1.122747 -0.538013 -0.555606 -0.462777 0.764576 0.289738 0.665204 -0.711864 -0.779779 -0.275653 -0.710954 -0.336014 -0.427785 -0.254753 0.181266 0.176623 0.185560 0.167308 0.177755 0.160075 0.227097 0.194794 0.172583 0.177781 0.188246 0.199096 0.182598 0.194320 0.147042 0.174739 0.156801 0.156358 0.157416 -0.00000 -2.3453 6.6726 1.4567 7.2212 -154.2379 -142.8005 -170.3209 3.7944 -4.7477 -5.3777 1.5485 12.9859 -14.5345 3.7944 -4.7477 -5.3777 -104.9452 37.1772 12.6900 -7.0449 22.6974 3.6223 4.5084 19.2597 -12.5387 -16.5276 -8478.2117 -2906.2737 -2200.0985 17.4001 81.3228 25.3844 -13.7756 -131.9187 -16.8208 -1875.5589 -1844.7200 -914.4460 9.7902 46.3704 -23.7813 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 APULGAR 2023-06-01T00:00:00.000 0 Wavefunction oxaziclomefone CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1899.5554327 RMSD=9.905e-09 Dipole=-1.0840782,2.6064508,0.32049 Quadrupole=0.925962,9.0144702,-9.9404323,2.0483023,-3.3445707,-6.017552 PG=C01 [X(C20H19Cl2N1O2)] 0 1.9070951435 -0.8813881928 3.2557927851 0 4.8703859534 -1.6318273709 -1.2336038364 0 -1.8793663305 2.4433380644 1.0666779765 0 -0.5301029323 -0.2965778379 -1.5323639971 0 -0.4094254578 1.825333893 -0.680419649 0 1.0330966364 2.0013999883 -1.0381271678 0 1.8303725018 0.8628793308 -0.3761299534 0 1.580257797 3.320697754 -0.4607062603 0 1.1699414478 2.0446683564 -2.5689683471 0 -1.2526582639 2.869749278 -0.1546174615 0 -1.0382949564 0.6153194166 -0.8745715038 0 -2.306917222 0.4427224358 -0.1231537745 0 -2.5748479442 1.283963692 0.9123167513 0 2.8591178435 0.1971448376 -1.0420588017 0 1.550927471 0.5307434268 0.9541190321 0 -3.1317097295 -0.7686606274 -0.3703714205 0 2.2866763428 -0.4616810283 1.5827972842 0 3.5780348837 -0.7890785377 -0.3741564279 0 -3.5566826722 1.0810050113 2.0144598197 0 3.3146765094 -1.1457045569 0.9417319095 0 -4.4876145251 -0.6351819296 -0.6982706537 0 -2.5900064056 -2.0580618717 -0.2651178147 0 -5.2863933827 -1.7586236857 -0.9096362316 0 -3.3870860233 -3.1806619736 -0.4784963622 0 -4.7374571064 -3.0358334974 -0.8016858694 0 1.4431741635 3.3829665049 0.6210477042 0 2.6516002829 3.3614138177 -0.6658806351 0 1.1165874895 4.189025959 -0.9351049734 0 0.5177263063 2.8311785835 -2.9558580306 0 0.8806428201 1.0972509077 -3.0214506393 0 2.1937963916 2.285205191 -2.863926911 0 -0.6902977817 3.7619393911 0.0860078482 0 -2.0580786512 3.1108719408 -0.8585117097 0 3.0990682601 0.4206295521 -2.0714561375 0 0.7518576461 1.0308443284 1.4860681903 0 -3.9479457611 0.0658940936 2.0307716302 0 -4.3894990147 1.7846543504 1.9134887537 0 -3.0637508733 1.2951010111 2.968052268 0 3.8777215003 -1.9206606979 1.4431628017 0 -4.9157007041 0.3574948254 -0.7889037894 0 -1.5445771573 -2.1771633124 -0.0099885627 0 -6.3341131877 -1.6348114877 -1.1621573308 0 -2.953623638 -4.1710718781 -0.3887139684 0 -5.3553869561 -3.9116156082 -0.9681567419 Gaussian 16 1-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C20H19Cl2NO2)] 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 0 357.1254999999997 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oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/oxaziclomefone/gauss #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 oxaziclomefone CONF3 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 705 A 680 A 680 1086 705 98 98 2488.3562061596 44 44 44 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 -0.0545551769 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.431292 0.000000 5.493935 8.213247 0.000000 5.404478 5.571125 4.010320 0.000000 5.309085 6.335171 2.365376 2.289734 0.000000 5.245197 5.288038 3.620491 2.822865 1.496604 0.000000 4.029791 4.024985 4.282722 2.872814 2.456747 1.539519 0.000000 5.619316 5.995817 3.882224 4.322818 2.498645 1.540567 2.471959 0.000000 6.559958 5.384525 4.761842 3.073456 2.471664 1.537554 2.577079 2.498275 0.000000 5.973774 7.675941 1.437412 3.527875 1.441636 2.599864 3.685332 2.884867 3.518357 0.000000 5.289174 6.331752 2.795980 1.233899 1.377428 2.497726 2.922154 3.787766 3.128950 2.376287 0.000000 5.561335 7.553181 2.366635 2.385269 2.413014 3.797676 4.166257 4.848383 4.542773 2.646301 1.484527 0.000000 5.501676 8.278787 1.360761 3.557465 2.742070 4.163678 4.609053 4.826840 5.169281 2.324059 2.449704 1.360762 0.000000 4.532230 2.725257 5.652025 3.459910 3.669490 2.567042 1.394626 3.424914 2.932254 4.983680 3.923359 5.252867 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C20H19Cl2NO2 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 0 357.1254999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;5;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9535,-1.3544,3.1561;4.8356,-1.8593,-1.4196;-1.6403,2.3784,1.3302;-.4764,-.1835,-1.5271;-.2222,1.8391,-.4845;1.2258,1.9616,-.8422;1.9575,.7212,-.298;1.8555,3.1867,-.1522;1.3547,2.1387,-2.364;-.9973,2.8784,.1459;-.9242,.6919,-.7817;-2.1958,.5259,-.0339;-2.4055,1.2818,1.0781;2.9397,.0603,-1.0352;1.6675,.2841,.9992;-3.0938,-.6061,-.3817;2.3463,-.8044,1.5245;3.6023,-1.0247,-.4701;-3.3903,1.036,2.1688;3.3268,-1.4858,.8104;-4.4414,-.3624,-.6791;-2.6302,-1.9296,-.4026;-5.3079,-1.4119,-.9834;-3.4949,-2.9781,-.7089;-4.8363,-2.7239,-1.0006;1.7297,3.1563,.9323;2.9259,3.1826,-.3659;1.4418,4.1214,-.5386;.7485,2.9952,-2.6686;1.0057,1.2563,-2.8985;2.3891,2.3444,-2.6481;-.3806,3.7094,.4609;-1.7915,3.2313,-.5227;3.1857,.3638,-2.0424;.9037,.7792,1.5849;-3.8419,.0488,2.0962;-4.1798,1.7942,2.1435;-2.8789,1.1309,3.1319;3.8455,-2.336,1.2311;-4.8095,.6581,-.6724;-1.5921,-2.1338,-.1725;-6.3479,-1.2031,-1.2105;-3.1214,-3.9966,-.7163;-5.507,-3.5422,-1.2396; 0.2613723 0.1231649 0.1139189 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= 680 RedAO= T EigKep= 1.60D-06 NBF= 680 NBsUse= 675 1.00D-06 EigRej= 9.90D-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= 691 690 690 690 691 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1899.55543266857 -1899.55543266859 -0.000000000020 -1899.55543267 2 1.893084217050e+03 -9.442636388986e+03 3.161697870574e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773860578 LenY= 3773362848 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 4.5868 270.31 0.1274 0.000 97 99 -0.15313 98 99 0.67219 -1899.38687073 2 Singlet-A 4.7324 261.99 0.0083 0.000 92 99 0.27850 94 99 -0.19274 96 99 0.17499 97 99 0.53670 98 99 0.12215 3 Singlet-A 4.8939 253.35 0.0426 0.000 96 100 -0.10814 97 101 0.10267 98 100 0.64454 98 101 -0.13111 98 103 -0.10421 4 Singlet-A 4.9461 250.67 0.0102 0.000 95 100 -0.14696 96 99 -0.18846 96 100 0.29666 96 101 0.14633 97 101 -0.27562 98 100 0.24145 98 101 0.38750 5 Singlet-A 5.0076 247.59 0.0020 0.000 95 99 0.35359 95 100 0.12251 96 99 0.22377 97 102 0.14090 98 102 0.38188 98 103 0.28654 6 Singlet-A 5.0404 245.98 0.0093 0.000 94 101 -0.12671 95 100 0.10358 96 99 0.14347 96 100 -0.19684 97 101 0.22869 98 101 0.57052 7 Singlet-A 5.0809 244.02 0.0941 0.000 92 99 -0.11215 93 99 -0.12948 94 99 0.43885 95 99 -0.17556 96 99 -0.22447 97 99 0.27645 98 99 0.11914 98 102 0.20868 98 103 0.12895 8 Singlet-A 5.1863 239.06 0.1085 0.000 93 99 0.12453 93 102 0.10519 94 99 -0.13235 95 99 -0.15767 98 102 0.48740 98 103 -0.38720 9 Singlet-A 5.2736 235.10 0.0118 0.000 94 99 0.23531 95 99 -0.32010 95 100 -0.10946 96 99 0.49814 96 100 0.18638 97 100 0.10699 10 Singlet-A 5.2908 234.34 0.0037 0.000 92 99 -0.10828 94 99 0.27899 95 99 0.38659 95 102 -0.12204 96 99 0.19932 97 99 0.14338 97 100 -0.19523 98 103 -0.33329 PT60038.700S Thu Jun 1 09:22:18 2023 -101.56102 -101.56071 -19.17469 -19.09590 -14.34708 -10.28147 -10.26491 -10.25831 -10.24878 -10.24865 -10.24086 -10.20343 -10.19630 -10.18909 -10.18856 -10.18790 -10.18362 -10.17407 -10.17359 -10.17317 -10.17269 -10.17193 -10.17162 -10.16737 -10.15720 -9.47568 -9.47528 -7.24017 -7.23979 -7.23058 -7.23021 -7.23019 -7.22982 -1.10006 -1.04476 -0.94614 -0.91231 -0.87770 -0.86427 -0.84335 -0.81779 -0.80307 -0.75868 -0.75139 -0.74705 -0.74211 -0.71689 -0.70771 -0.68771 -0.64307 -0.62074 -0.61114 -0.60582 -0.60515 -0.57517 -0.54599 -0.53606 -0.52963 -0.51960 -0.50904 -0.49735 -0.47780 -0.46734 -0.45925 -0.45602 -0.45365 -0.44278 -0.44104 -0.44049 -0.42929 -0.42318 -0.42058 -0.41356 -0.40913 -0.40440 -0.40167 -0.39824 -0.39121 -0.38747 -0.37756 -0.37589 -0.36899 -0.36417 -0.35787 -0.35416 -0.34807 -0.34683 -0.34140 -0.32724 -0.32406 -0.32135 -0.27893 -0.27022 -0.26369 -0.25821 -0.25502 -0.25173 -0.23359 -0.04229 -0.03271 -0.03014 -0.01709 -0.01288 -0.00749 0.00103 0.01115 0.01515 0.01607 0.02118 0.02769 0.03078 0.03286 0.04064 0.04295 0.04455 0.04886 0.05121 0.05450 0.05853 0.06096 0.06516 0.06656 0.06782 0.07346 0.07847 0.08303 0.08703 0.08823 0.09085 0.09274 0.09566 0.09742 0.10239 0.10543 0.10918 0.11114 0.11559 0.11970 0.12089 0.12381 0.12505 0.12541 0.12843 0.13121 0.13457 0.13703 0.13942 0.13991 0.14291 0.14798 0.15266 0.15500 0.15555 0.16095 0.16287 0.16616 0.16926 0.17295 0.17471 0.17801 0.18029 0.18228 0.18316 0.18488 0.18707 0.19224 0.19405 0.19488 0.20031 0.20164 0.20407 0.20646 0.20729 0.21052 0.21216 0.21576 0.21703 0.21784 0.21894 0.22308 0.22715 0.22934 0.23504 0.23652 0.23740 0.24020 0.24359 0.24678 0.24713 0.25277 0.25535 0.25606 0.25788 0.26446 0.26697 0.26923 0.27073 0.27194 0.27681 0.28093 0.28414 0.28579 0.28826 0.29165 0.29260 0.29489 0.29565 0.30063 0.30232 0.30846 0.30955 0.31352 0.31677 0.31898 0.32242 0.32455 0.33194 0.33505 0.33889 0.33984 0.34459 0.34862 0.35282 0.35464 0.36153 0.36879 0.37269 0.37900 0.38566 0.38919 0.38955 0.40027 0.41080 0.41330 0.41622 0.42200 0.42651 0.43807 0.44857 0.44956 0.45901 0.46667 0.46995 0.47129 0.48314 0.48537 0.48640 0.48938 0.49823 0.50586 0.50776 0.51960 0.52275 0.52980 0.53493 0.53784 0.54176 0.54773 0.55485 0.55566 0.56282 0.56540 0.56938 0.57279 0.57450 0.58087 0.58254 0.58356 0.58985 0.59629 0.59862 0.60461 0.61076 0.61381 0.61878 0.62753 0.63190 0.63742 0.64175 0.65350 0.65867 0.66159 0.66524 0.66773 0.67247 0.68360 0.68532 0.68823 0.69311 0.69630 0.69932 0.71000 0.71379 0.71683 0.71913 0.72176 0.72896 0.73077 0.73598 0.73919 0.74038 0.74485 0.74771 0.75284 0.75900 0.76186 0.76588 0.76990 0.77627 0.78220 0.78643 0.79197 0.80382 0.80977 0.81518 0.82806 0.83280 0.83694 0.84548 0.84894 0.85079 0.85525 0.86005 0.86631 0.86871 0.87059 0.87288 0.87758 0.88738 0.89095 0.90066 0.90291 0.91184 0.91888 0.92253 0.93240 0.93857 0.94175 0.94633 0.95547 0.95569 0.96090 0.97308 0.98182 0.98747 0.98895 0.99335 0.99900 1.01130 1.02701 1.02987 1.04223 1.05115 1.05601 1.06486 1.06693 1.07067 1.08127 1.08726 1.09557 1.10495 1.10778 1.12360 1.13824 1.14076 1.15059 1.15503 1.17045 1.18373 1.19809 1.20412 1.21453 1.22007 1.23914 1.24728 1.24933 1.25756 1.26674 1.27622 1.28793 1.29735 1.30422 1.31599 1.32830 1.33769 1.34044 1.34768 1.36036 1.36875 1.37970 1.39142 1.42329 1.44170 1.45378 1.46385 1.47125 1.47452 1.48874 1.50079 1.50753 1.51344 1.51870 1.52317 1.52444 1.53741 1.54432 1.54862 1.55428 1.56527 1.56783 1.57288 1.57546 1.58177 1.59076 1.59367 1.60652 1.61282 1.61630 1.62571 1.62741 1.62997 1.64228 1.65050 1.65186 1.66592 1.66848 1.67376 1.68418 1.69854 1.70448 1.70873 1.71805 1.72411 1.72595 1.74085 1.74421 1.75605 1.76271 1.77736 1.78101 1.78919 1.79936 1.80633 1.81245 1.81747 1.81944 1.83032 1.83419 1.84610 1.84808 1.86208 1.87153 1.88378 1.88925 1.90823 1.92218 1.92452 1.93400 1.93741 1.94127 1.94821 1.95391 1.95526 1.96285 1.97131 1.98051 1.99233 1.99829 1.99934 2.00800 2.01118 2.02406 2.03051 2.05128 2.05472 2.06029 2.07095 2.07157 2.08179 2.10241 2.11573 2.12699 2.14830 2.16316 2.16525 2.19533 2.19788 2.20938 2.22263 2.22608 2.24045 2.24942 2.27128 2.27468 2.28580 2.30747 2.30793 2.32173 2.33351 2.33821 2.34843 2.36569 2.38454 2.39691 2.41301 2.41604 2.42111 2.43479 2.44142 2.45333 2.46695 2.48275 2.48623 2.49583 2.51444 2.51650 2.52961 2.54575 2.54655 2.55236 2.55938 2.56949 2.57425 2.58058 2.59887 2.60704 2.61351 2.62707 2.63677 2.64044 2.64622 2.65865 2.66954 2.67114 2.68975 2.70291 2.71017 2.71168 2.72144 2.72711 2.74182 2.74553 2.74740 2.75864 2.76977 2.77186 2.77607 2.78385 2.79393 2.81173 2.81644 2.81916 2.82098 2.84180 2.85635 2.85889 2.86829 2.87317 2.87922 2.88919 2.90596 2.91719 2.93077 2.94356 2.94696 2.95183 2.96454 2.97227 2.98367 2.99242 3.00487 3.01474 3.02767 3.04843 3.06019 3.09689 3.10306 3.11913 3.13616 3.15616 3.18374 3.18998 3.20352 3.21766 3.23246 3.24086 3.25450 3.26069 3.29704 3.32776 3.36102 3.37270 3.38123 3.38624 3.40080 3.41535 3.44645 3.46470 3.51034 3.52013 3.55005 3.57602 3.62462 3.63508 3.67375 3.71401 3.73702 3.75999 3.79999 3.80484 3.81276 3.82607 3.83619 3.84695 3.85252 3.87088 3.88577 3.93784 3.99942 4.01166 4.04251 4.06180 4.11767 4.13063 4.15585 4.16535 4.18352 4.23481 4.24823 4.32667 4.41771 4.42740 4.84744 4.85334 4.91566 4.98827 5.11476 5.18251 5.34681 5.43159 5.74967 5.85275 9.77396 9.79835 23.53894 23.61884 23.74719 23.79303 23.85696 23.88496 23.91227 23.95442 23.96467 23.96947 23.97746 23.99572 24.01052 24.05661 24.07066 24.07531 24.10180 24.15787 24.16389 24.20375 25.83355 25.89124 26.11187 26.23412 26.61537 26.69703 35.59401 49.95246 50.06419 215.76517 215.79449 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 Cl Cl O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.386610 0.397472 -0.019053 -0.342342 0.293628 0.167899 -0.478291 -0.719918 -0.498384 -0.038190 -0.315955 1.122747 -0.538013 -0.555606 -0.462777 0.764576 0.289738 0.665204 -0.711864 -0.779779 -0.275652 -0.710954 -0.336014 -0.427785 -0.254753 0.181266 0.176623 0.185560 0.167308 0.177755 0.160075 0.227097 0.194794 0.172583 0.177781 0.188246 0.199096 0.182598 0.194320 0.147042 0.174739 0.156801 0.156358 0.157416 -0.00000 -2.3453 6.6726 1.4567 7.2212 -154.2379 -142.8005 -170.3209 3.7944 -4.7477 -5.3777 1.5485 12.9859 -14.5345 3.7944 -4.7477 -5.3777 -104.9452 37.1772 12.6900 -7.0449 22.6974 3.6223 4.5084 19.2597 -12.5387 -16.5276 -8478.2119 -2906.2738 -2200.0985 17.4000 81.3228 25.3843 -13.7756 -131.9187 -16.8208 -1875.5590 -1844.7201 -914.4460 9.7902 46.3703 -23.7813 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 APULGAR 2023-06-01T00:00:00.000 0 Electronic spectrum oxaziclomefone CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1899.5554327 RMSD=6.254e-09 PG=C01 [X(C20H19Cl2N1O2)] 0 1.9070951435 -0.8813881928 3.2557927851 0 4.8703859534 -1.6318273709 -1.2336038364 0 -1.8793663305 2.4433380644 1.0666779765 0 -0.5301029323 -0.2965778379 -1.5323639971 0 -0.4094254578 1.825333893 -0.680419649 0 1.0330966364 2.0013999883 -1.0381271678 0 1.8303725018 0.8628793308 -0.3761299534 0 1.580257797 3.320697754 -0.4607062603 0 1.1699414478 2.0446683564 -2.5689683471 0 -1.2526582639 2.869749278 -0.1546174615 0 -1.0382949564 0.6153194166 -0.8745715038 0 -2.306917222 0.4427224358 -0.1231537745 0 -2.5748479442 1.283963692 0.9123167513 0 2.8591178435 0.1971448376 -1.0420588017 0 1.550927471 0.5307434268 0.9541190321 0 -3.1317097295 -0.7686606274 -0.3703714205 0 2.2866763428 -0.4616810283 1.5827972842 0 3.5780348837 -0.7890785377 -0.3741564279 0 -3.5566826722 1.0810050113 2.0144598197 0 3.3146765094 -1.1457045569 0.9417319095 0 -4.4876145251 -0.6351819296 -0.6982706537 0 -2.5900064056 -2.0580618717 -0.2651178147 0 -5.2863933827 -1.7586236857 -0.9096362316 0 -3.3870860233 -3.1806619736 -0.4784963622 0 -4.7374571064 -3.0358334974 -0.8016858694 0 1.4431741635 3.3829665049 0.6210477042 0 2.6516002829 3.3614138177 -0.6658806351 0 1.1165874895 4.189025959 -0.9351049734 0 0.5177263063 2.8311785835 -2.9558580306 0 0.8806428201 1.0972509077 -3.0214506393 0 2.1937963916 2.285205191 -2.863926911 0 -0.6902977817 3.7619393911 0.0860078482 0 -2.0580786512 3.1108719408 -0.8585117097 0 3.0990682601 0.4206295521 -2.0714561375 0 0.7518576461 1.0308443284 1.4860681903 0 -3.9479457611 0.0658940936 2.0307716302 0 -4.3894990147 1.7846543504 1.9134887537 0 -3.0637508733 1.2951010111 2.968052268 0 3.8777215003 -1.9206606979 1.4431628017 0 -4.9157007041 0.3574948254 -0.7889037894 0 -1.5445771573 -2.1771633124 -0.0099885627 0 -6.3341131877 -1.6348114877 -1.1621573308 0 -2.953623638 -4.1710718781 -0.3887139684 0 -5.3553869561 -3.9116156082 -0.9681567419 Gaussian 16 1-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C20H19Cl2NO2)] 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 0 357.1254999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;5;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9071,-.8814,3.2558;4.8704,-1.6318,-1.2336;-1.8794,2.4433,1.0667;-.5301,-.2966,-1.5324;-.4094,1.8253,-.6804;1.0331,2.0014,-1.0381;1.8304,.8629,-.3761;1.5803,3.3207,-.4607;1.1699,2.0447,-2.569;-1.2527,2.8697,-.1546;-1.0383,.6153,-.8746;-2.3069,.4427,-.1232;-2.5748,1.284,.9123;2.8591,.1971,-1.0421;1.5509,.5307,.9541;-3.1317,-.7687,-.3704;2.2867,-.4617,1.5828;3.578,-.7891,-.3742;-3.5567,1.081,2.0145;3.3147,-1.1457,.9417;-4.4876,-.6352,-.6983;-2.59,-2.0581,-.2651;-5.2864,-1.7586,-.9096;-3.3871,-3.1807,-.4785;-4.7375,-3.0358,-.8017;1.4432,3.383,.621;2.6516,3.3614,-.6659;1.1166,4.189,-.9351;.5177,2.8312,-2.9559;.8806,1.0973,-3.0215;2.1938,2.2852,-2.8639;-.6903,3.7619,.086;-2.0581,3.1109,-.8585;3.0991,.4206,-2.0715;.7519,1.0308,1.4861;-3.9479,.0659,2.0308;-4.3895,1.7847,1.9135;-3.0638,1.2951,2.9681;3.8777,-1.9207,1.4432;-4.9157,.3575,-.7889;-1.5446,-2.1772,-.01;-6.3341,-1.6348,-1.1622;-2.9536,-4.1711,-.3887;-5.3554,-3.9116,-.9682; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/oxaziclomefone/gauss #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 oxaziclomefone CONF3 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1312 A 1162 A 1162 1693 1312 98 98 2488.3562061596 44 44 44 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 -0.0545551769 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.431292 0.000000 5.493935 8.213247 0.000000 5.404478 5.571125 4.010320 0.000000 5.309085 6.335171 2.365376 2.289734 0.000000 5.245197 5.288038 3.620491 2.822865 1.496604 0.000000 4.029791 4.024985 4.282722 2.872814 2.456747 1.539519 0.000000 5.619316 5.995817 3.882224 4.322818 2.498645 1.540567 2.471959 0.000000 6.559958 5.384525 4.761842 3.073456 2.471664 1.537554 2.577079 2.498275 0.000000 5.973774 7.675941 1.437412 3.527875 1.441636 2.599864 3.685332 2.884867 3.518357 0.000000 5.289174 6.331752 2.795980 1.233899 1.377428 2.497726 2.922154 3.787766 3.128950 2.376287 0.000000 5.561335 7.553181 2.366635 2.385269 2.413014 3.797676 4.166257 4.848383 4.542773 2.646301 1.484527 0.000000 5.501676 8.278787 1.360761 3.557465 2.742070 4.163678 4.609053 4.826840 5.169281 2.324059 2.449704 1.360762 0.000000 4.532230 2.725257 5.652025 3.459910 3.669490 2.567042 1.394626 3.424914 2.932254 4.983680 3.923359 5.252867 5.876116 0.000000 2.723724 4.525666 3.929072 3.346303 2.861934 2.529827 1.399273 3.128328 3.853474 3.815801 3.171015 4.006399 4.194176 2.409850 0.000000 6.208972 8.094675 3.735025 2.888156 3.773032 5.046261 5.223430 6.239684 5.590425 4.100660 2.559688 1.486219 2.483677 6.105240 5.036846 0.000000 1.766112 3.997113 5.105039 4.203062 4.197803 3.808868 2.408333 4.356756 4.976549 5.161776 4.272473 4.982902 5.208765 2.766154 1.386171 5.767843 0.000000 3.997135 1.766082 6.504441 4.296603 4.777948 3.834624 2.404848 4.570434 4.318129 6.063894 4.851108 6.017724 6.618949 1.391248 2.759603 6.709777 2.367375 0.000000 5.936730 9.429998 2.359583 4.861880 4.209706 5.588514 5.897700 6.126241 6.654129 3.634973 3.860783 2.557090 1.489937 7.161425 5.245454 3.047833 6.058965 7.752864 0.000000 2.721402 2.718204 6.314659 4.650215 5.032632 4.362306 2.823885 4.992373 5.206091 6.179514 5.034732 5.937962 6.371079 2.438484 2.433401 6.589361 1.391272 1.388561 7.302367 0.000000 7.522469 9.426137 4.404008 4.058604 4.762991 6.127423 6.501148 7.247379 6.533686 4.800525 3.673233 2.499616 3.152108 7.401718 6.368184 1.401361 7.150132 8.073626 3.342280 7.989117 0.000000 5.831406 7.535058 4.747767 2.991979 4.473049 5.495785 5.299431 6.808848 6.023067 5.107253 3.150589 2.520757 3.543405 5.948323 5.033466 1.402525 5.453921 6.298170 3.998084 6.095421 2.411042 0.000000 8.358625 10.162736 5.759352 5.014745 6.056576 7.354607 7.602977 8.552891 7.674808 6.185702 4.866536 3.787051 4.464228 8.378062 7.447398 2.431768 8.077479 8.933356 4.427836 8.819390 1.394577 2.788471 0.000000 6.874586 8.435338 6.024131 4.194154 5.828141 6.834103 6.601710 8.181840 7.241592 6.424030 4.481425 3.797624 4.746259 7.123359 6.341206 2.427892 6.620677 7.365016 4.940182 7.146448 2.781894 1.393233 2.411523 0.000000 8.078047 9.719487 6.456066 5.073386 6.509801 7.663479 7.649670 8.968572 7.989502 6.887556 5.198080 4.297474 5.125947 8.259412 7.439563 2.811500 7.851781 8.624274 5.125745 8.452748 2.415832 2.419811 1.394363 1.396040 0.000000 5.034066 6.350880 3.481489 4.697877 2.748120 2.197669 2.737723 1.092182 3.470144 2.851765 4.006799 4.823075 4.542593 3.862678 2.873626 6.256875 4.051885 4.791036 5.677957 4.910623 7.284255 6.830565 8.606162 8.223237 9.023601 0.000000 5.825391 5.493430 4.937032 4.924930 3.424855 2.146569 2.645949 1.091572 2.747885 3.968168 4.604336 5.779291 5.841427 3.193301 3.442176 7.112771 4.450368 4.262625 7.136334 4.830963 8.181822 7.550216 9.449124 8.905032 9.774527 1.765487 0.000000 6.625528 6.932708 4.003786 4.815491 2.824999 2.191641 3.447491 1.092721 2.696410 2.821875 4.173555 5.139498 5.047678 4.356945 4.140151 6.553290 5.416458 5.581658 6.340282 6.067410 7.398389 7.294781 8.739185 8.648923 9.299797 1.782695 1.764565 0.000000 7.368725 6.467629 4.698645 3.592651 2.654987 2.152169 3.500320 2.755791 1.092550 3.314015 3.415112 4.659136 5.188513 4.010346 4.652680 5.741251 5.879753 5.397864 6.660929 6.231351 6.493519 6.387704 7.677312 7.584663 8.165736 3.735663 3.174675 2.507155 0.000000 6.661261 5.153864 5.112964 2.479988 2.770344 2.185017 2.820397 3.462743 1.089052 3.988917 2.919533 4.357645 5.239256 2.939821 4.071286 5.158374 5.060267 4.224018 6.711968 5.163544 6.100547 5.440476 7.116749 6.555964 7.319343 4.336903 3.716374 3.737323 1.772714 0.000000 6.896411 5.016496 5.662624 3.982247 3.428695 2.182044 2.888637 2.687777 1.092308 4.422680 4.146380 5.582383 6.164614 2.849886 4.250752 6.626080 5.227558 4.191216 7.636541 5.245050 7.606575 6.964377 8.724967 8.167756 8.978227 3.730089 2.489823 2.916379 1.765148 1.777757 0.000000 6.193099 7.858454 2.028376 4.372225 2.101604 2.708001 3.869354 2.376765 3.668570 1.081736 3.308328 3.697892 3.220975 5.155448 4.027075 5.166731 5.379751 6.256371 4.372928 6.391952 5.862541 6.132259 7.252035 7.469340 7.960981 2.231948 3.448774 2.118940 3.402732 4.384600 4.381878 0.000000 6.970527 8.404613 2.045457 3.794667 2.098185 3.289157 4.517324 3.666029 3.805597 1.096499 2.695923 2.778794 2.596243 5.718594 4.792454 4.054841 6.131886 6.870953 3.823629 7.087018 4.467801 5.230004 5.842655 6.441589 6.705541 3.810761 4.720271 3.353623 3.333446 4.167620 4.773034 1.785170 0.000000 5.612097 2.837630 6.222865 3.738434 4.027121 2.799079 2.163170 3.648520 2.570321 5.348830 4.311405 5.746394 6.468506 1.080361 3.400437 6.567396 3.846040 2.138604 7.837718 3.402821 7.781911 6.463152 8.741564 7.587952 8.658555 4.332090 3.289997 4.407078 3.640912 2.506335 2.219047 5.493478 5.941784 0.000000 2.850111 5.607915 3.015687 3.537853 2.583304 2.718940 2.158515 3.117628 4.200709 3.176713 2.991643 3.505936 3.385296 3.395147 1.082397 4.665478 2.143049 3.841853 4.341110 3.406128 5.915999 4.876069 7.069725 6.223114 7.204461 2.599742 3.697494 3.996150 4.798617 4.509847 4.751323 3.390997 4.209431 4.305547 0.000000 6.056362 9.555176 3.295563 4.950654 4.792422 6.162395 6.310097 6.882023 7.160023 4.461177 4.148368 2.733929 2.149426 7.469647 5.622533 2.669871 6.272920 7.947015 1.088027 7.443095 2.868871 3.409736 3.710297 4.141391 4.273974 6.484941 7.854068 7.172596 7.242617 7.064270 8.161153 5.296709 4.603417 8.161772 4.828663 0.000000 6.968261 10.359634 2.729784 5.576770 4.750895 6.177666 6.691698 6.605621 7.146146 3.910788 4.513446 3.207155 2.132134 7.987358 6.146654 3.649311 7.051716 8.679805 1.094943 8.299737 3.561814 4.769798 4.618363 5.601856 5.543496 6.184261 7.662662 6.649246 6.991896 7.252623 8.149480 4.575307 3.857248 8.591798 5.213872 1.778444 0.000000 5.434079 9.443058 2.517228 5.404309 4.542900 5.773430 5.943300 6.117699 7.010321 3.938355 4.396627 3.294678 2.113102 7.236496 5.092684 3.925405 5.799335 7.721883 1.094604 7.123752 4.381245 4.682043 5.413118 5.658242 5.980737 5.493631 7.080986 6.409732 7.090785 7.174366 7.914170 4.474902 4.353274 8.008850 4.101826 1.780799 1.763342 0.000000 2.872122 2.869475 7.233968 5.560604 6.076323 5.443459 3.905068 6.031160 6.257244 7.198731 5.997525 6.803579 7.224062 3.420377 3.415043 7.331312 2.163225 2.161698 8.037832 1.081207 8.730237 6.690935 9.462712 7.619567 8.972417 5.893331 5.818226 7.113950 7.295268 6.166283 6.251075 7.416240 8.114663 4.294239 4.299331 8.095230 9.071797 7.800670 0.000000 8.027761 9.996132 4.124712 4.496000 4.740552 6.176789 6.777559 7.147430 6.561267 4.486828 3.886912 2.693741 3.038435 7.780591 6.699658 2.150818 7.626942 8.580804 3.198319 8.543642 1.084841 3.393836 2.151731 3.866726 3.398030 7.181694 8.142647 7.147762 6.351136 6.255326 7.652891 5.496339 3.968871 8.116985 6.144112 2.995355 3.101064 4.292265 9.353950 0.000000 4.925282 6.553349 4.756083 2.623621 4.214028 5.016160 4.556995 6.339891 5.633902 5.057416 2.966780 2.730892 3.727131 5.108330 4.224265 2.152381 4.489805 5.319826 4.331584 5.057868 3.393068 1.082681 3.871141 2.149732 3.399791 6.343493 6.979537 6.961753 6.165609 5.066792 6.483297 6.000996 5.380241 5.706279 4.219373 3.869391 5.243028 4.820087 5.619499 4.289018 0.000000 9.381015 11.204727 6.437684 5.967785 6.877979 8.216642 8.574096 9.364100 8.475171 6.864939 5.761205 4.649084 5.191798 9.374752 8.446426 3.410650 9.122994 9.979323 5.018035 9.887604 2.150351 3.873262 1.084810 3.397354 2.154556 9.425716 10.293280 9.459470 8.373179 7.935606 9.538752 7.907938 6.395169 9.697246 8.020586 4.333704 4.993383 6.028125 10.542816 2.473964 4.955935 0.000000 6.908765 8.269022 6.857304 4.710954 6.520347 7.376658 6.944598 8.757161 7.771276 7.247154 5.178232 4.666460 5.620815 7.300421 6.648402 3.407118 6.716188 7.355315 5.807171 7.086220 3.866713 2.147628 3.396039 1.084833 2.154385 8.798576 9.393279 9.314311 8.226300 7.027669 8.620100 8.263212 7.351831 7.781415 6.656225 4.979404 6.544658 6.415532 7.422089 4.951547 2.470732 4.296340 0.000000 8.931275 10.480187 7.523876 6.055592 7.580100 8.705250 8.647626 10.033296 8.978854 7.967505 6.256132 5.382142 6.185598 9.185067 8.433675 3.896185 8.764163 9.482041 6.087495 9.298814 3.400130 3.402537 2.154892 2.155984 1.084686 10.097373 10.821283 10.368604 9.160223 8.257895 9.949106 9.042000 7.758840 9.563652 8.231013 5.176393 6.456339 6.917748 9.748264 4.295435 4.295193 2.485836 2.484258 0.000000 C20H19Cl2NO2 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 0 357.1254999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;5;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9535,-1.3544,3.1561;4.8356,-1.8593,-1.4196;-1.6403,2.3784,1.3302;-.4764,-.1835,-1.5271;-.2222,1.8391,-.4845;1.2258,1.9616,-.8422;1.9575,.7212,-.298;1.8555,3.1867,-.1522;1.3547,2.1387,-2.364;-.9973,2.8784,.1459;-.9242,.6919,-.7817;-2.1958,.5259,-.0339;-2.4055,1.2818,1.0781;2.9397,.0603,-1.0352;1.6675,.2841,.9992;-3.0938,-.6061,-.3817;2.3463,-.8044,1.5245;3.6023,-1.0247,-.4701;-3.3903,1.036,2.1688;3.3268,-1.4858,.8104;-4.4414,-.3624,-.6791;-2.6302,-1.9296,-.4026;-5.3079,-1.4119,-.9834;-3.4949,-2.9781,-.7089;-4.8363,-2.7239,-1.0006;1.7297,3.1563,.9323;2.9259,3.1826,-.3659;1.4418,4.1214,-.5386;.7485,2.9952,-2.6686;1.0057,1.2563,-2.8985;2.3891,2.3444,-2.6481;-.3806,3.7094,.4609;-1.7915,3.2313,-.5227;3.1857,.3638,-2.0424;.9037,.7792,1.5849;-3.8419,.0488,2.0962;-4.1798,1.7942,2.1435;-2.8789,1.1309,3.1319;3.8455,-2.336,1.2311;-4.8095,.6581,-.6724;-1.5921,-2.1338,-.1725;-6.3479,-1.2031,-1.2105;-3.1214,-3.9966,-.7163;-5.507,-3.5422,-1.2396; 0.2613723 0.1231649 0.1139189 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= 1162 RedAO= T EigKep= 1.12D-06 NBF= 1162 NBsUse= 1155 1.00D-06 EigRej= 9.92D-07 NBFU= 1155 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= 1280 1280 1280 1280 1280 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1899.56074335194 -1899.63139977026 -0.070656418320 -1899.63133814608 0.000061624177 -1899.63178027249 -0.000442126410 -1899.63182143225 -0.000041159759 -1899.63182596314 -0.000004530882 -1899.63182660717 -0.000000644035 -1899.63182662888 -0.000000021708 -1899.63182663785 -0.000000008975 -1899.63182663813 -0.000000000280 -1899.63182663805 0.000000000087 -1899.63182664 11 1.892764588537e+03 -9.442737926486e+03 3.162042642618e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771398010 LenY= 3769675354 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.35102 1.35549 1.36101 1.36325 1.36812 1.37059 1.37175 1.38272 1.38590 1.39050 1.39615 1.39796 1.40356 1.40568 1.41084 1.41337 1.41875 1.42452 1.42599 1.42987 1.43236 1.43986 1.44262 1.44366 1.44860 1.45715 1.45902 1.46421 1.47218 1.47255 1.47892 1.48857 1.49374 1.50176 1.50436 1.50966 1.51527 1.52327 1.53175 1.53315 1.54250 1.54550 1.54966 1.55510 1.55979 1.56282 1.57058 1.57343 1.57779 1.58253 1.58896 1.58926 1.59682 1.60462 1.61864 1.62534 1.63373 1.63767 1.63964 1.64246 1.64863 1.66147 1.66332 1.66909 1.67981 1.68048 1.68834 1.69154 1.70022 1.70444 1.70882 1.72324 1.73299 1.73808 1.75168 1.75921 1.76736 1.76978 1.77094 1.77903 1.78302 1.79189 1.80068 1.81678 1.82038 1.82665 1.83112 1.84380 1.85473 1.86400 1.87269 1.88267 1.88284 1.89623 1.90287 1.91570 1.92348 1.92727 1.93161 1.94259 1.94697 1.95227 1.96368 1.96974 1.97052 1.97474 1.98725 1.99518 1.99708 2.00230 2.02331 2.02758 2.03199 2.04221 2.04393 2.05494 2.05888 2.06626 2.06996 2.07575 2.08980 2.09542 2.09912 2.11229 2.11405 2.11726 2.12028 2.12307 2.13375 2.13603 2.14196 2.14794 2.15617 2.16002 2.16272 2.16585 2.17826 2.18874 2.19179 2.19912 2.20723 2.21552 2.21857 2.22467 2.23553 2.24125 2.24499 2.25061 2.26842 2.27259 2.27849 2.29161 2.29481 2.30381 2.32077 2.32786 2.33553 2.34382 2.35793 2.35952 2.37193 2.37935 2.39216 2.40144 2.41119 2.42145 2.43189 2.43655 2.44172 2.45253 2.46383 2.47585 2.47960 2.48697 2.49507 2.51300 2.54348 2.54865 2.56379 2.56818 2.57331 2.59077 2.59909 2.60852 2.61404 2.63244 2.64244 2.65586 2.65856 2.67230 2.68865 2.70220 2.71428 2.72928 2.74141 2.76158 2.77708 2.79124 2.79503 2.79892 2.80202 2.80456 2.80910 2.81965 2.82502 2.82949 2.83730 2.83870 2.84719 2.85127 2.85851 2.86226 2.86934 2.88720 2.88850 2.89439 2.89901 2.90244 2.90942 2.91331 2.91643 2.92018 2.92514 2.93358 2.93451 2.94259 2.94615 2.95293 2.95707 2.96059 2.96644 2.97635 2.97716 2.98740 2.99567 3.00414 3.01351 3.01780 3.02164 3.02634 3.03372 3.04176 3.05014 3.05866 3.06657 3.08500 3.09301 3.09827 3.10177 3.10873 3.11353 3.12257 3.13294 3.14070 3.14936 3.15396 3.16363 3.16868 3.17055 3.18967 3.19176 3.19483 3.20486 3.21150 3.22548 3.22929 3.23585 3.24215 3.24953 3.25694 3.25827 3.26478 3.26830 3.27329 3.28311 3.28720 3.29004 3.29819 3.30525 3.31425 3.31539 3.32193 3.32735 3.32948 3.34381 3.34629 3.35304 3.35524 3.36709 3.37232 3.37339 3.37551 3.39012 3.39710 3.39927 3.40329 3.41222 3.42374 3.43510 3.43744 3.44342 3.45324 3.46877 3.47299 3.47851 3.49331 3.49544 3.50058 3.50638 3.51397 3.52496 3.53106 3.54322 3.55513 3.56435 3.57104 3.57677 3.58598 3.58826 3.60266 3.61422 3.62243 3.63920 3.64264 3.65442 3.66479 3.66857 3.67674 3.68951 3.69551 3.69979 3.70771 3.71391 3.72044 3.73870 3.74393 3.75341 3.76218 3.77843 3.78411 3.78741 3.79359 3.80671 3.80755 3.81222 3.82186 3.82755 3.83284 3.84725 3.85648 3.87002 3.87891 3.88200 3.89478 3.90820 3.92453 3.92847 3.93507 3.94743 3.96559 3.97689 3.99440 4.00403 4.01171 4.02521 4.03963 4.04441 4.05504 4.07450 4.08720 4.11348 4.12613 4.14181 4.15542 4.17315 4.17850 4.18345 4.19887 4.20984 4.21932 4.22914 4.23486 4.24725 4.25195 4.26834 4.27662 4.28743 4.28831 4.30774 4.30967 4.32015 4.32631 4.33444 4.34556 4.35132 4.35277 4.36271 4.37091 4.37535 4.38095 4.38386 4.38884 4.39577 4.40496 4.40918 4.41614 4.42184 4.43010 4.43550 4.44535 4.44755 4.45360 4.46416 4.47194 4.48532 4.49106 4.49967 4.51026 4.51504 4.52819 4.53599 4.53741 4.54617 4.56306 4.57478 4.57874 4.58404 4.58924 4.60377 4.61318 4.61758 4.62449 4.62876 4.64207 4.65644 4.66154 4.68046 4.68328 4.69044 4.70143 4.73056 4.73182 4.74117 4.74973 4.76198 4.77116 4.77811 4.79164 4.80061 4.84070 4.84772 4.85511 4.89336 4.91172 4.92166 4.92521 4.94950 4.95955 4.99427 5.00928 5.02876 5.04151 5.06531 5.12313 5.16102 5.16444 5.18068 5.20223 5.21033 5.21390 5.22267 5.23679 5.25294 5.26515 5.27575 5.28128 5.30804 5.34750 5.36502 5.37031 5.41212 5.45355 5.48068 5.48701 5.49935 5.50802 5.53711 5.54151 5.58418 5.60589 5.62181 5.62990 5.68554 5.74986 5.76136 5.77920 5.79601 5.80734 5.81812 5.82603 5.84196 5.85614 5.86866 5.89052 5.89188 5.91050 5.93756 5.94100 5.95035 5.95693 5.95973 5.97194 5.99285 6.00005 6.00357 6.02373 6.05798 6.09513 6.16472 6.25748 6.32009 6.40292 6.53340 6.54506 6.63514 6.80097 6.82078 6.97630 7.10002 7.10656 7.11901 7.14224 7.15714 7.16678 7.18020 7.18493 7.20212 7.22074 7.24300 7.25001 7.27737 7.28291 7.28714 7.30314 7.31223 7.31834 7.32476 7.32589 7.33214 7.34139 7.35817 7.37190 7.38966 7.39466 7.40186 7.42770 7.42994 7.44993 7.45213 7.45815 7.46179 7.46598 7.47141 7.47954 7.49935 7.50408 7.52294 7.55577 7.56733 7.59708 7.61360 7.63271 7.64441 7.64721 7.65199 7.67864 7.68809 7.71418 7.72414 7.74260 7.75529 7.78410 7.80293 7.82720 7.84747 7.86508 7.87377 7.87611 7.89454 7.91123 7.91948 7.93626 7.95277 7.98148 7.98359 7.99543 8.00100 8.01900 8.05938 8.06610 8.09521 8.09894 8.10749 8.12564 8.16406 8.22529 8.24528 8.26256 8.28576 8.29036 8.29415 8.30058 8.31949 8.37281 8.42306 8.42569 8.43164 8.44990 8.50003 8.50260 8.53630 8.59624 8.71210 8.72655 8.89053 8.92822 9.36561 9.39056 10.03016 10.05023 10.64054 10.69221 10.98528 11.38432 11.39967 14.46063 14.51422 14.51951 14.54608 14.59085 14.71270 14.87753 14.97334 15.14024 15.15965 24.01939 24.03612 24.36115 24.39394 24.43852 24.45682 24.51651 24.62163 24.92790 24.94823 24.97701 24.99788 25.21108 25.36610 25.36694 25.40615 25.40846 25.58629 25.79289 25.79575 26.04428 26.13156 26.92320 27.20627 28.19478 28.27197 36.18046 50.29094 50.49059 216.04604 216.06131 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 Cl Cl O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.499381 -0.394571 -0.742314 -0.824870 -0.269405 0.096669 0.993337 -0.547497 -0.227898 0.308841 0.399787 0.624280 0.071672 -0.545081 -0.423868 0.909084 0.592304 0.803631 -0.411371 -1.165644 -0.366226 -0.343274 -0.315037 -0.464128 -0.470574 0.192783 0.166056 0.182833 0.153591 0.179399 0.172079 0.201266 0.161083 0.162637 0.170250 0.180986 0.176797 0.160461 0.175035 0.148636 0.178391 0.150619 0.147821 0.150812 -0.00000 -2.3018 6.6878 1.5076 7.2317 -154.4459 -142.7716 -169.8537 3.7166 -4.6526 -5.0934 1.2445 12.9188 -14.1633 3.7166 -4.6526 -5.0934 -101.1088 37.7129 12.6971 -6.4826 24.0316 5.2467 4.1650 19.4520 -11.6267 -16.3390 -8488.4400 -2908.3326 -2197.8467 15.9850 82.1625 20.5249 -12.2587 -129.1685 -14.5036 -1878.3971 -1841.8040 -912.4880 7.7570 44.8574 -23.8077 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS19 APULGAR 2023-06-01T00:00:00.000 0 Single Point oxaziclomefoneCONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1899.6318266 RMSD=9.230e-09 Dipole=-1.0675923,2.6152671,0.3399725 Quadrupole=0.7060344,8.9993356,-9.70537,1.9828909,-3.2863998,-5.7760897 PG=C01 [X(C20H19Cl2N1O2)] 0 1.9070951435 -0.8813881928 3.2557927851 0 4.8703859534 -1.6318273709 -1.2336038364 0 -1.8793663305 2.4433380644 1.0666779765 0 -0.5301029323 -0.2965778379 -1.5323639971 0 -0.4094254578 1.825333893 -0.680419649 0 1.0330966364 2.0013999883 -1.0381271678 0 1.8303725018 0.8628793308 -0.3761299534 0 1.580257797 3.320697754 -0.4607062603 0 1.1699414478 2.0446683564 -2.5689683471 0 -1.2526582639 2.869749278 -0.1546174615 0 -1.0382949564 0.6153194166 -0.8745715038 0 -2.306917222 0.4427224358 -0.1231537745 0 -2.5748479442 1.283963692 0.9123167513 0 2.8591178435 0.1971448376 -1.0420588017 0 1.550927471 0.5307434268 0.9541190321 0 -3.1317097295 -0.7686606274 -0.3703714205 0 2.2866763428 -0.4616810283 1.5827972842 0 3.5780348837 -0.7890785377 -0.3741564279 0 -3.5566826722 1.0810050113 2.0144598197 0 3.3146765094 -1.1457045569 0.9417319095 0 -4.4876145251 -0.6351819296 -0.6982706537 0 -2.5900064056 -2.0580618717 -0.2651178147 0 -5.2863933827 -1.7586236857 -0.9096362316 0 -3.3870860233 -3.1806619736 -0.4784963622 0 -4.7374571064 -3.0358334974 -0.8016858694 0 1.4431741635 3.3829665049 0.6210477042 0 2.6516002829 3.3614138177 -0.6658806351 0 1.1165874895 4.189025959 -0.9351049734 0 0.5177263063 2.8311785835 -2.9558580306 0 0.8806428201 1.0972509077 -3.0214506393 0 2.1937963916 2.285205191 -2.863926911 0 -0.6902977817 3.7619393911 0.0860078482 0 -2.0580786512 3.1108719408 -0.8585117097 0 3.0990682601 0.4206295521 -2.0714561375 0 0.7518576461 1.0308443284 1.4860681903 0 -3.9479457611 0.0658940936 2.0307716302 0 -4.3894990147 1.7846543504 1.9134887537 0 -3.0637508733 1.2951010111 2.968052268 0 3.8777215003 -1.9206606979 1.4431628017 0 -4.9157007041 0.3574948254 -0.7889037894 0 -1.5445771573 -2.1771633124 -0.0099885627 0 -6.3341131877 -1.6348114877 -1.1621573308 0 -2.953623638 -4.1710718781 -0.3887139684 0 -5.3553869561 -3.9116156082 -0.9681567419