Gaussian 16 GINC-VELLON APULGAR Optimization cinidon-ethyl CONF40 octanol EM64L-G16RevC.01 9-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 102 102 690 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C19H17Cl2NO4)] C1[X(C19H17Cl2NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 377.11359999999974 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8083,3.2622,.5604;-1.8904,-1.6694,1.5168;3.389,1.8135,-1.5854;2.0086,-1.249,1.4814;-4.957,-.8359,-.6889;-4.5465,-2.4837,.7651;2.3471,.4652,-.0281;6.7938,-.9813,-.4476;6.1348,-2.3199,-.1165;5.8522,-.0616,-1.2273;4.9043,-2.1447,.7751;4.5066,-.0961,-.6041;4.0954,-1.0035,.2817;3.4035,.8675,-.8421;2.7078,-.6742,.6893;1.1153,1.1362,.0964;-.0675,.4393,-.0919;1.0882,2.4869,.4198;-1.2989,1.072,.0608;-.1253,3.1402,.538;-1.3032,2.4344,.3622;-2.5583,.3518,-.1343;-2.9001,-.8161,.4118;-4.2158,-1.4797,.1896;-6.2896,-1.3264,-.9319;-6.9305,-.4262,-1.9554;5.7769,-.3794,-2.2722;6.2347,.9616,-1.251;5.1998,-1.9549,1.8121;4.3028,-3.0566,.7969;7.0933,-.4853,.4802;7.7058,-1.1443,-1.0235;5.8382,-2.8154,-1.0453;6.851,-2.9801,.3747;-.0373,-.5998,-.3888;2.0062,3.0326,.5911;-.1502,4.1924,.7855;-3.2935,.8281,-.7723;-6.2394,-2.3559,-1.291;-6.8513,-1.318,.0042;-6.986,.6062,-1.6089;-6.3966,-.4487,-2.9056;-7.9489,-.7695,-2.1382; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4890260/Gau-33330.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4890260/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/cinidon-ethyl/gaussian/octan #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 cinidon-ethyl CONF40 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 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 16 16 17 17 18 18 19 19 20 20 22 22 23 25 25 25 26 26 26 21 23 14 15 24 25 24 14 15 16 9 10 31 32 11 33 34 12 27 28 13 29 30 13 14 15 17 18 19 35 20 36 21 22 21 37 23 38 24 26 39 40 41 42 43 1.7291 1.7229 1.2031 1.2028 1.3175 1.4406 1.2035 1.393 1.3939 1.4082 1.5282 1.5298 1.0939 1.0909 1.5297 1.0938 1.0909 1.4834 1.0948 1.0926 1.4832 1.0949 1.0926 1.3331 1.4839 1.4833 1.3857 1.3891 1.3928 1.0811 1.3833 1.0816 1.3953 1.4639 1.3843 1.0813 1.3339 1.0837 1.4902 1.5063 1.0914 1.0917 1.0903 1.0902 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 14 14 15 9 9 9 10 10 31 8 8 8 11 11 33 8 8 8 12 12 27 9 9 9 13 13 29 10 10 13 11 11 12 3 3 7 4 4 7 7 7 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 19 19 23 2 2 22 5 5 6 5 5 5 26 26 39 25 25 25 41 41 42 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 15 16 16 10 31 32 31 32 32 11 33 34 33 34 34 12 27 28 27 28 28 13 29 30 29 30 30 13 14 14 12 15 15 7 12 12 7 13 13 17 18 18 19 35 35 20 36 36 21 22 22 21 37 37 19 20 20 23 38 38 22 24 24 6 23 23 26 39 40 39 40 40 41 42 43 42 43 43 117.8067 109.9137 125.2659 124.7752 111.8166 109.3599 110.12 109.1613 109.5881 106.6538 111.8906 109.2592 110.1542 109.188 109.573 106.6296 109.2793 110.75 111.0171 109.3798 110.3941 105.9752 109.4453 110.7778 111.0311 109.2064 110.4004 105.9229 125.0869 126.2865 108.6235 125.208 126.1269 108.6644 125.3772 128.2175 106.4047 125.3935 128.2183 106.3871 119.6703 120.0653 120.2611 120.75 119.7937 119.4319 119.7521 120.7197 119.5249 118.0339 121.4991 120.4306 119.6596 119.9533 120.3763 119.6633 118.8177 121.5027 126.6334 116.482 116.8725 123.0944 113.11 123.7193 124.8784 112.2431 122.8765 107.74 109.5196 109.1892 111.0788 111.0411 108.2498 111.8124 111.8083 108.8552 108.7512 107.7006 107.7489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 25 25 24 24 24 15 15 16 16 14 14 16 16 14 14 15 15 10 10 10 31 31 31 32 32 32 9 9 9 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 8 8 27 27 28 28 9 9 29 29 30 30 10 10 14 14 10 10 13 13 11 11 12 12 7 7 18 18 7 7 17 17 16 16 35 35 16 16 36 36 17 17 22 22 17 17 21 21 18 18 37 37 19 19 38 38 2 2 22 22 5 5 5 39 39 39 40 40 40 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 25 25 25 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26 6 23 26 39 40 3 12 3 12 4 13 4 13 17 18 17 18 11 33 34 11 33 34 11 33 34 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 13 14 13 14 13 14 12 15 12 15 12 15 11 15 11 15 3 7 3 7 4 7 4 7 19 35 19 35 20 36 20 36 21 22 21 22 21 37 21 37 1 20 1 20 23 38 23 38 1 19 1 19 2 24 2 24 5 6 5 6 41 42 43 41 42 43 41 42 43 3.3684 -176.1357 179.5688 -59.4978 58.8732 179.4507 -0.282 -2.9052 177.3621 179.4419 -0.2048 1.7837 -177.863 127.0444 -53.6127 -55.6526 123.6904 -61.9244 59.113 175.9309 59.0996 -179.8631 -63.0451 175.9863 -62.9764 53.8416 44.4799 -76.0808 166.4773 -76.6592 162.7802 45.3383 166.8737 46.3131 -71.1288 43.4773 -76.9931 165.6036 -77.6012 161.9284 44.5251 165.954 45.4836 -71.9196 -14.478 164.8067 106.9163 -73.799 -136.8497 42.4351 -13.4239 166.9259 108.0 -71.6503 -135.9273 44.4225 -1.1538 178.548 179.4546 -0.8436 1.6143 -178.6631 -179.0033 0.7193 0.7377 -179.6289 -178.9607 0.6728 178.2748 -3.53 -1.0669 177.1283 179.8817 -0.7824 -0.7793 178.5567 2.1727 179.9855 -176.0289 1.7838 1.4458 -179.7445 -177.8981 0.9115 179.9829 -1.5035 2.1457 -179.3407 50.188 -131.1249 -132.051 46.6361 178.2338 -0.292 -0.5707 -179.0965 2.0831 178.685 -176.5995 0.0024 -178.0233 2.4611 5.0716 -174.444 -59.997 62.2171 -178.8612 -179.949 -57.7349 61.1868 59.529 -178.2569 -59.3352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 716 A 690 A 1106 716 2535.8695151401 43 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= 690 RedAO= T EigKep= 1.23D-06 NBF= 690 NBsUse= 686 1.00D-06 EigRej= 6.59D-07 NBFU= 686 Berny optimization. local minimum Step number 16 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00531 0.00651 0.00662 0.00739 0.01027 0.01220 0.01272 0.01369 0.01398 0.01442 0.01576 0.01921 0.02037 0.02088 0.02146 0.02214 0.02262 0.02275 0.02277 0.02309 0.02400 0.02507 0.02712 0.02837 0.02999 0.03290 0.03676 0.04230 0.04346 0.04472 0.04919 0.05307 0.05505 0.05528 0.05691 0.05843 0.05942 0.05960 0.07048 0.07561 0.08204 0.08233 0.09181 0.09191 0.09205 0.11258 0.11320 0.12216 0.13556 0.15541 0.15832 0.15981 0.16004 0.16006 0.16080 0.16147 0.18630 0.19744 0.20082 0.22098 0.22254 0.23030 0.23430 0.24362 0.24491 0.24759 0.24920 0.24947 0.24999 0.25001 0.25011 0.25034 0.25129 0.25288 0.27900 0.28400 0.28698 0.28764 0.29328 0.29818 0.32254 0.32503 0.32672 0.33216 0.33307 0.33690 0.33910 0.34264 0.34304 0.34372 0.34474 0.34514 0.34539 0.34590 0.34639 0.34707 0.34710 0.34785 0.34817 0.34965 0.35559 0.35734 0.35809 0.35862 0.36436 0.38509 0.41866 0.42722 0.44034 0.44077 0.45389 0.46627 0.47241 0.48235 0.50621 0.52299 0.54607 0.61775 0.63003 1.01305 1.03139 1.03575 -2.06729426e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 D112 D113 3.33251 3.31289 2.29197 2.29052 2.52158 2.76215 2.29356 2.66104 2.66331 2.68317 2.90665 2.91155 2.07160 2.06540 2.91126 2.07161 2.06541 2.81637 2.07401 2.06830 2.81592 2.07401 2.06826 2.53319 2.81624 2.81626 2.62786 2.63658 2.64886 2.04179 2.62609 2.04488 2.65604 2.77019 2.62580 2.04548 2.53405 2.04914 2.82959 2.85434 2.06354 2.06355 2.06552 2.06554 2.06653 2.04208 1.90869 2.18782 2.18668 1.95300 1.90382 1.92335 1.90120 1.91244 1.86790 1.95249 1.90392 1.92340 1.90103 1.91278 1.86813 1.91345 1.93269 1.94313 1.90078 1.92109 1.85157 1.91301 1.93277 1.94372 1.90104 1.92087 1.85129 2.18360 2.20159 1.89800 2.18408 2.20081 1.89830 2.18436 2.23854 1.86027 2.18447 2.23922 1.85948 2.08596 2.09416 2.10306 2.11035 2.08493 2.08750 2.08684 2.10001 2.09634 2.05074 2.12138 2.10914 2.08845 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-0.00004 -0.00004 -0.00006 -0.00005 -0.00009 -0.00003 -0.00006 -0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00004 -0.00005 -0.00004 -0.00005 -0.00004 -0.00005 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 3.33251 3.31289 2.29198 2.29053 2.52157 2.76215 2.29357 2.66103 2.66331 2.68318 2.90665 2.91155 2.07161 2.06540 2.91126 2.07162 2.06541 2.81637 2.07401 2.06831 2.81592 2.07401 2.06827 2.53320 2.81626 2.81627 2.62785 2.63659 2.64887 2.04179 2.62608 2.04488 2.65605 2.77017 2.62582 2.04548 2.53405 2.04914 2.82962 2.85433 2.06354 2.06356 2.06552 2.06554 2.06654 2.04208 1.90870 2.18782 2.18666 1.95300 1.90383 1.92336 1.90120 1.91244 1.86790 1.95248 1.90392 1.92340 1.90103 1.91278 1.86813 1.91344 1.93270 1.94313 1.90079 1.92108 1.85157 1.91301 1.93278 1.94373 1.90103 1.92087 1.85129 2.18360 2.20159 1.89800 2.18408 2.20080 1.89830 2.18437 2.23854 1.86026 2.18446 2.23924 1.85947 2.08595 2.09417 2.10307 2.11035 2.08494 2.08749 2.08683 2.10001 2.09634 2.05074 2.12139 2.10913 2.08846 2.09817 2.09646 2.09606 2.06029 2.12660 2.24888 2.02532 2.00887 2.15130 1.98591 2.14520 2.16562 1.95518 2.16238 1.86819 1.88725 1.88779 1.95940 1.95943 1.89898 1.93748 1.93772 1.90526 1.90019 1.89108 1.89096 0.01790 -3.12314 3.13168 -1.03695 1.01678 3.13340 -0.00307 -0.00804 3.13868 3.13321 -0.00248 -0.00854 3.13895 2.26261 -0.87637 -0.87880 2.26541 -1.06786 1.03651 3.08268 1.03699 3.14137 -1.09565 3.08280 -1.09601 0.95015 0.76129 -1.33646 2.89123 -1.34509 2.84035 0.78486 2.90005 0.80230 -1.25319 0.76398 -1.33386 2.89375 -1.34208 2.84327 0.78770 2.90269 0.80485 -1.25072 -0.24661 2.89611 1.87048 -1.26998 -2.38968 0.75305 -0.24963 2.89000 1.86745 -1.27610 -2.39301 0.74662 -0.01034 3.13293 3.13029 -0.00963 0.01248 -3.13445 -3.12814 0.00812 0.01560 -3.13214 -3.12768 0.00776 3.13922 -0.03308 -0.00500 3.10588 3.12429 -0.01525 -0.01466 3.12898 0.02290 3.09849 -3.08794 -0.01235 0.01547 -3.14055 -3.12816 -0.00100 -3.13964 -0.02216 0.06746 -3.09825 0.77946 -2.37961 -2.43032 0.69380 3.12116 0.00321 -0.00602 -3.12397 0.06244 -3.12410 -3.06181 0.03484 -3.12046 0.02169 0.06220 -3.07884 -1.05939 1.05687 3.14033 -3.12765 -1.01139 1.07207 1.00954 3.12580 -1.07392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000581 0.000134 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.780598e-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 1 2 3 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 16 16 17 17 18 18 19 19 20 20 22 22 23 25 25 25 26 26 26 21 23 14 15 24 25 24 14 15 16 9 10 31 32 11 33 34 12 27 28 13 29 30 13 14 15 17 18 19 35 20 36 21 22 21 37 23 38 24 26 39 40 41 42 43 1.7635 1.7531 1.2129 1.2121 1.3344 1.4617 1.2137 1.4082 1.4094 1.4199 1.5381 1.5407 1.0962 1.093 1.5406 1.0962 1.093 1.4904 1.0975 1.0945 1.4901 1.0975 1.0945 1.3405 1.4903 1.4903 1.3906 1.3952 1.4017 1.0805 1.3897 1.0821 1.4055 1.4659 1.3895 1.0824 1.341 1.0844 1.4974 1.5104 1.092 1.092 1.093 1.093 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 14 14 15 9 9 9 10 10 31 8 8 8 11 11 33 8 8 8 12 12 27 9 9 9 13 13 29 10 10 13 11 11 12 3 3 7 4 4 7 7 7 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 19 19 23 2 2 22 5 5 6 5 5 5 26 26 39 25 25 25 41 41 42 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 15 16 16 10 31 32 31 32 32 11 33 34 33 34 34 12 27 28 27 28 28 13 29 30 29 30 30 13 14 14 12 15 15 7 12 12 7 13 13 17 18 18 19 35 35 20 36 36 21 22 22 21 37 37 19 20 20 23 38 38 22 24 24 6 23 23 26 39 40 39 40 40 41 42 43 42 43 43 117.0027 109.3598 125.3529 125.2873 111.8989 109.081 110.1999 108.9308 109.5746 107.0229 111.8692 109.0867 110.2026 108.921 109.5943 107.036 109.6323 110.7353 111.333 108.9066 110.0702 106.0873 109.6076 110.7397 111.3672 108.9213 110.0578 106.0714 125.1109 126.142 108.7471 125.1386 126.0968 108.7645 125.1549 128.259 106.5854 125.1607 128.2979 106.5404 119.5167 119.9866 120.4966 120.9142 119.4578 119.6047 119.567 120.3216 120.1113 117.499 121.5462 120.8449 119.6593 120.2166 120.1189 120.0945 118.0462 121.8454 128.851 116.0417 115.1006 123.2596 113.7849 122.9111 124.0804 112.0229 123.8966 107.0395 108.1318 108.1628 112.2652 112.2666 108.8037 111.0087 111.023 109.1635 108.8729 108.351 108.3441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D111 D112 25 25 24 24 24 15 15 16 16 14 14 16 16 14 14 15 15 10 10 10 31 31 31 32 32 32 9 9 9 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 8 8 27 27 28 28 9 9 29 29 30 30 10 10 14 14 10 10 13 13 11 11 12 12 7 7 18 18 7 7 17 17 16 16 35 35 16 16 36 36 17 17 22 22 17 17 21 21 18 18 37 37 19 19 38 38 2 2 22 22 5 5 5 39 39 39 40 40 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 24 24 25 25 25 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 6 23 26 39 40 3 12 3 12 4 13 4 13 17 18 17 18 11 33 34 11 33 34 11 33 34 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 13 14 13 14 13 14 12 15 12 15 12 15 11 15 11 15 3 7 3 7 4 7 4 7 19 35 19 35 20 36 20 36 21 22 21 22 21 37 21 37 1 20 1 20 23 38 23 38 1 19 1 19 2 24 2 24 5 6 5 6 41 42 43 41 42 43 41 42 1.026 -178.9427 179.4322 -59.4124 58.258 179.5307 -0.1786 -0.4515 179.8392 179.5227 -0.14 -0.495 179.8422 129.6337 -50.2154 -50.3457 129.8052 -61.1833 59.3886 176.6254 59.4161 179.988 -62.7753 176.632 -62.7961 54.4406 43.6177 -76.5742 165.6548 -77.069 162.7392 44.9681 166.1594 45.9675 -71.8035 43.773 -76.424 165.8004 -76.8953 162.9077 45.1321 166.3118 46.1148 -71.6608 -14.1291 165.9371 107.1708 -72.7629 -136.9178 43.1484 -14.3036 165.5846 106.9958 -73.1161 -137.1106 42.7776 -0.5921 179.5034 179.3514 -0.5531 0.7131 -179.5896 -179.2297 0.4676 0.892 -179.4593 -179.2047 0.444 179.8647 -1.8958 -0.287 177.9525 179.0091 -0.8742 -0.8385 179.2782 1.3106 177.5277 -176.9263 -0.7092 0.8857 -179.9414 -179.2307 -0.0578 -179.8872 -1.2679 3.8677 -177.513 44.6631 -136.3366 -139.2453 39.7549 178.8293 0.1829 -0.3444 -178.9908 3.5769 -178.9983 -175.4311 1.9936 -178.7864 1.2448 3.5668 -176.402 -60.6956 60.5568 179.9308 -179.1981 -57.9458 61.4282 57.8457 179.098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0471188769 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 0 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8083,3.2622,.5604;-1.8904,-1.6694,1.5168;3.389,1.8135,-1.5854;2.0087,-1.249,1.4814;-4.957,-.8359,-.6889;-4.5465,-2.4837,.7651;2.3471,.4652,-.0281;6.7938,-.9814,-.4476;6.1348,-2.3198,-.1165;5.8522,-.0616,-1.2273;4.9042,-2.1447,.7751;4.5066,-.0961,-.6041;4.0954,-1.0035,.2817;3.4035,.8675,-.8421;2.7078,-.6742,.6893;1.1153,1.1362,.0964;-.0675,.4393,-.0919;1.0882,2.4869,.4198;-1.2989,1.072,.0608;-.1253,3.1402,.538;-1.3032,2.4344,.3622;-2.5583,.3518,-.1344;-2.9001,-.8161,.4118;-4.2158,-1.4797,.1896;-6.2896,-1.3265,-.9319;-6.9305,-.4262,-1.9554;5.7769,-.3794,-2.2722;6.2347,.9616,-1.251;5.1998,-1.9549,1.8121;4.3028,-3.0566,.7969;7.0933,-.4853,.4802;7.7058,-1.1444,-1.0235;5.8382,-2.8155,-1.0453;6.851,-2.9801,.3747;-.0373,-.5998,-.3888;2.0062,3.0326,.5911;-.1502,4.1924,.7855;-3.2935,.8281,-.7723;-6.2394,-2.3559,-1.291;-6.8513,-1.318,.0042;-6.986,.6062,-1.6089;-6.3966,-.4487,-2.9056;-7.9489,-.7695,-2.1382; 0.000000 5.106635 0.000000 6.716431 7.044573 0.000000 6.663551 3.921828 4.548558 0.000000 4.792940 3.868293 8.802202 7.307617 0.000000 6.006506 2.878043 9.325385 6.708804 2.235518 0.000000 5.894743 4.989952 2.308357 2.309056 7.448445 7.539699 0.000000 10.546283 8.930115 4.549484 5.166219 11.754118 11.503458 4.694819 0.000000 10.563987 8.215555 5.175065 4.552508 11.205267 10.718932 4.702268 1.528187 0.000000 9.447171 8.370400 3.116321 4.849765 10.850280 10.861409 3.741875 1.529840 2.532479 0.000000 9.421491 6.851534 4.851250 3.112156 10.054861 9.456870 3.741079 2.533475 1.529706 3.040979 0.000000 8.132801 6.920622 2.420399 3.452272 9.492834 9.462246 2.304401 2.457495 2.798919 1.483358 2.501387 0.000000 8.120090 6.148073 3.452594 2.419520 9.105818 8.781084 2.304292 2.795256 2.459781 2.500162 1.483201 1.333086 0.000000 6.803578 6.326623 1.203065 3.438659 8.533651 8.775923 1.393044 3.881733 4.259822 2.647237 3.733784 1.483935 2.289685 0.000000 6.777878 4.776852 3.439009 1.202751 7.789348 7.476933 1.393932 4.252304 3.886140 3.733134 2.644634 2.289713 1.483269 2.281753 0.000000 4.486701 4.350114 2.908006 2.899260 6.432668 6.753327 1.408168 6.084762 6.097942 5.062108 5.057737 3.675564 3.673363 2.487709 2.482958 0.000000 3.988293 3.218286 4.008282 3.104201 5.088211 5.416628 2.415568 7.015803 6.788395 6.048406 5.669815 4.633709 4.421652 3.576891 3.090662 1.385713 0.000000 3.975405 5.229728 3.125354 3.991413 6.986737 7.521677 2.423337 6.733088 6.990055 5.648334 6.011649 4.405170 4.609275 3.094416 3.562078 1.389119 2.406231 0.000000 2.706466 3.159937 5.023526 4.283129 4.193365 4.866859 3.697182 8.364529 8.172890 7.354078 7.023967 5.959020 5.784021 4.792645 4.415602 2.415321 1.392816 2.797976 0.000000 2.685868 5.215870 4.315010 4.970821 6.376474 7.157228 3.686285 8.113699 8.332456 7.007050 7.299489 5.764757 5.920353 4.418403 4.753852 2.397945 2.773926 1.383256 2.425281 0.000000 1.729131 4.303357 5.118186 5.078270 5.014991 5.904979 4.165922 8.825209 8.840634 7.743202 7.724714 6.410240 6.400867 5.104796 5.085146 2.757803 2.390335 2.392677 1.395333 1.384328 0.000000 3.002613 2.693974 6.293843 5.102002 2.733493 3.577967 4.907853 9.451785 9.094417 8.491310 7.921433 7.094638 6.803066 6.025784 5.427935 3.763529 2.492703 4.261748 1.463898 3.761152 2.481755 0.000000 4.082088 1.722948 7.103304 5.042589 2.332946 2.369818 5.419296 9.733305 9.174460 8.936431 7.924985 7.510660 6.999250 6.644023 5.616546 4.476070 3.139057 5.178491 2.500498 4.834023 3.621977 1.333875 0.000000 4.960265 2.684135 8.475162 6.361238 1.317472 1.203503 6.848450 11.039193 10.389137 10.265630 9.162945 8.867007 8.325300 8.039120 6.988103 5.939062 4.579306 6.627130 3.877677 6.180313 4.881924 2.491311 1.490161 0.000000 5.949913 5.046383 10.196128 8.642357 1.440613 2.693848 8.866717 13.096819 12.490677 12.211066 11.352738 10.870975 10.460611 9.938672 9.165435 7.871117 6.522085 8.414247 5.625401 7.752971 6.378270 4.168315 3.681581 2.362596 0.000000 6.076662 6.245369 10.566277 9.612397 2.380505 4.161459 9.517546 13.818035 13.329348 12.808678 12.266678 11.521419 11.265408 10.474045 9.997637 8.449082 7.164026 8.855917 6.166477 8.077513 6.724659 4.799788 4.690409 3.616793 1.506329 0.000000 9.746340 8.649164 3.313966 5.389389 10.859606 10.964751 4.184850 2.173866 2.922416 1.094774 3.628204 2.115803 3.120805 3.038566 4.275142 5.444009 6.291335 6.119335 7.590508 7.424331 8.061376 8.635985 9.093138 10.350079 12.177533 12.711454 0.000000 9.505313 8.977776 2.989217 5.496597 11.349053 11.496498 4.105549 2.175564 3.473456 1.092580 3.940075 2.126880 3.284449 2.862118 4.345122 5.296594 6.429165 5.621817 7.647733 6.956793 7.848075 8.884577 9.453602 10.828098 12.735546 13.256911 1.746614 0.000000 9.639289 7.102125 5.387264 3.284991 10.519887 9.816683 4.169105 2.931666 2.174161 3.639837 1.094859 3.126300 2.113536 4.270610 3.018488 5.402024 6.091143 6.210786 7.379872 7.479360 7.978598 8.324546 8.298608 9.566159 11.829208 12.793630 4.415541 4.354298 0.000000 9.515850 6.387383 5.497958 2.999822 9.637576 8.867933 4.111987 3.472759 2.175632 3.932943 1.092596 3.281570 2.126834 4.346711 2.869017 5.313205 5.666626 6.419188 6.997578 7.620707 7.859231 7.717453 7.553162 8.684546 10.871080 11.860973 4.331240 4.906307 1.746093 0.000000 10.587439 9.120545 4.824220 5.238284 12.111985 11.813598 4.867111 1.093878 2.154119 2.153029 2.762687 2.831684 3.048864 4.146535 4.394622 6.205904 7.242911 6.700721 8.545786 8.078183 8.890510 9.707347 9.999180 11.356451 13.483449 14.233938 3.052894 2.414138 2.742093 3.807695 0.000000 11.509719 9.940632 5.262969 6.224398 12.670949 12.454408 5.683069 1.090926 2.161580 2.156287 3.476267 3.392590 3.841669 4.752918 5.304248 7.063228 7.987484 7.685162 9.336594 9.062120 9.792358 10.410599 10.707636 11.987809 13.996831 14.683539 2.421779 2.578912 3.870128 4.307075 1.752336 0.000000 10.690106 8.222467 5.264677 4.848026 10.980923 10.546541 4.897465 2.152769 1.093794 2.759902 2.153191 3.059856 2.842769 4.419644 4.170501 6.262920 6.810234 7.267985 8.202028 8.575524 8.974505 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9.535613 13.826319 13.325571 12.802198 12.288902 11.530242 11.285416 10.488138 10.028524 8.447609 7.185563 8.823553 6.157721 8.021073 6.677535 4.814545 4.720012 3.637778 1.510450 0.000000 9.761507 8.655838 3.312780 5.407163 10.831219 10.957515 4.195265 2.185355 2.945333 1.097519 3.646539 2.117956 3.130737 3.034997 4.284213 5.453159 6.304806 6.113217 7.598250 7.415280 8.054169 8.632711 9.087565 10.329471 12.129020 12.662851 0.000000 9.580316 9.039986 2.998575 5.526726 11.370892 11.556651 4.130469 2.190593 3.494051 1.094499 3.952750 2.130412 3.295406 2.869579 4.365279 5.338503 6.473012 5.663766 7.700301 7.005349 7.896389 8.927806 9.500647 10.864918 12.749259 13.259709 1.751629 0.000000 9.774119 7.146510 5.407663 3.315624 10.577306 9.917007 4.197278 2.943483 2.185272 3.644573 1.097518 3.129936 2.117936 4.284433 3.036787 5.455303 6.104772 6.319081 7.427122 7.596759 8.066791 8.354267 8.343822 9.628129 11.893886 12.847896 4.426704 4.354649 0.000000 9.590866 6.353525 5.526723 2.994553 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8.984751 8.992227 9.046088 10.175328 12.163480 12.977082 2.752106 3.824848 3.063253 2.426745 3.062365 2.514934 0.000000 11.604797 8.907278 6.264232 5.287457 12.056610 11.438558 5.722863 2.172914 1.092966 3.496359 2.167322 3.864760 3.410817 5.335146 4.775309 7.115532 7.744274 8.033794 9.138387 9.374078 9.851237 10.000029 9.991747 11.174115 13.304832 14.208431 3.890289 4.331515 2.432898 2.599176 2.514751 2.477553 1.760226 0.000000 4.901055 2.801122 4.445217 2.745490 4.974617 5.035615 2.638265 6.849423 6.388360 5.996646 5.260473 4.589135 4.176678 3.813275 2.896116 2.139861 1.080468 3.392333 2.151418 3.866568 3.384558 2.720170 2.970361 4.318911 6.363607 7.137676 6.137768 6.556896 5.791040 5.055298 7.196087 7.795154 6.280536 7.293770 0.000000 4.857221 6.340557 2.758388 4.478749 8.067675 8.693307 2.667663 6.427360 6.887574 5.291700 6.036085 4.209452 4.626330 2.922910 3.849269 2.154532 3.399179 1.082105 3.900841 2.147310 3.385209 5.366038 6.314795 7.761126 9.513782 9.872594 5.814129 5.085588 6.181303 6.592677 6.326415 7.330517 7.227023 7.836433 4.284532 0.000000 2.830605 6.349899 4.843107 6.003813 7.084570 8.124434 4.583172 8.852855 9.190975 7.675357 8.211594 6.527943 6.807158 5.141222 5.725015 3.390745 3.869111 2.148683 3.418946 1.082420 2.147517 4.644077 5.810023 7.066984 8.435229 8.565519 8.075384 7.494632 8.360668 8.589655 8.785679 9.761156 9.442542 10.148907 4.948971 2.477287 0.000000 2.790907 3.689713 6.880381 6.136685 2.302608 3.838048 5.736622 10.305359 9.984889 9.247321 8.879906 7.900987 7.715838 6.755165 6.382939 4.523399 3.349250 4.838952 2.172667 4.119478 2.772575 1.084358 2.051263 2.629240 3.673488 4.006864 9.291180 9.604771 9.344812 8.672009 10.621613 11.218794 9.827579 10.917907 3.634042 5.902344 4.831869 0.000000 6.820543 5.249155 10.442563 8.784381 2.079017 2.655195 9.096241 13.064266 12.350054 12.222896 11.298580 10.943594 10.502013 10.129070 9.301555 8.221982 6.850814 8.907364 6.123289 8.376329 7.032060 4.682452 4.040704 2.651424 1.091976 2.173419 12.079928 12.835314 11.869722 10.720181 13.555689 13.899869 11.955861 13.136825 6.497270 9.982553 9.125969 4.300212 0.000000 6.241911 5.243317 10.881969 9.035682 2.079419 2.652459 9.419805 13.678997 13.015666 12.838423 11.829063 11.468498 10.984445 10.567022 9.651460 8.387757 7.046049 8.887769 6.086762 8.167560 6.780112 4.639283 4.025253 2.643876 1.091986 2.173443 12.829267 13.378408 12.266649 11.304089 14.046142 14.590790 12.756501 13.798080 6.887365 9.965643 8.798251 4.219900 1.775823 0.000000 5.351549 6.453942 10.514170 9.740656 2.651431 4.582370 9.517662 13.975452 13.559975 12.908376 12.481866 11.610550 11.406547 10.482174 10.097024 8.326636 7.133833 8.538116 5.964007 7.600054 6.269915 4.710497 4.807749 3.915363 2.158687 1.093024 12.830123 13.290856 12.984537 12.135609 14.361613 14.845661 13.282702 14.465341 7.245243 9.566036 8.032423 3.807599 3.080350 2.515762 0.000000 6.015956 6.458084 10.056677 9.506737 2.650513 4.583928 9.195868 13.372394 12.920546 12.294281 11.978663 11.090449 10.941015 10.038609 9.761564 8.158101 6.939586 8.557160 6.000066 7.822872 6.540539 4.751935 4.819926 3.920052 2.158874 1.093037 12.078574 12.741982 12.608759 11.592045 13.880511 14.165104 12.513727 13.834200 6.873880 9.582275 8.389154 3.895230 2.516565 3.080500 1.778297 0.000000 7.026658 7.204965 11.639558 10.655816 3.344665 4.801540 10.597783 14.832052 14.291997 13.824254 13.265346 12.564241 12.300042 11.546834 11.055976 9.529378 8.254860 9.917025 7.242915 9.105357 7.760679 5.882124 5.694152 4.486528 2.135831 1.093562 13.657473 14.302167 13.834283 12.805674 15.303425 15.660444 13.912433 15.157809 8.165300 10.965930 9.629322 5.096885 2.510505 2.511166 1.772913 1.772848 0.000000 C19H17Cl2NO4 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 0 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9967,3.1558,-.7253;1.8523,-1.9913,-1.3294;-3.3183,2.0951,1.4085;-2.0434,-1.313,-1.3801;4.9618,-.9224,.8098;4.5181,-2.7873,-.3709;-2.3148,.5678,-.034;-6.8135,-.7614,.6352;-6.1753,-2.1423,.4078;-5.8274,.2272,1.2864;-4.9627,-2.065,-.5393;-4.494,.1091,.6313;-4.1168,-.8939,-.1741;-3.3641,1.0726,.7578;-2.722,-.6407,-.634;-1.0446,1.1797,-.202;.109,.4256,-.0171;-.9608,2.529,-.547;1.3779,.9991,-.1781;.2869,3.1242,-.6889;1.436,2.3651,-.504;2.6029,.2317,.0653;2.9048,-1.0161,-.322;4.2001,-1.6838,.022;6.2653,-1.4608,1.194;6.9348,-.4219,2.0622;-5.717,.0169,2.3579;-6.1909,1.2571,1.2154;-5.2897,-1.9567,-1.5813;-4.3685,-2.9834,-.5021;-7.1404,-.3545,-.3288;-7.7044,-.8559,1.2613;-5.8481,-2.5491,1.3717;-6.9143,-2.8373,.0011;.0251,-.6092,.2823;-1.8603,3.1102,-.7016;.3642,4.1705,-.9554;3.3816,.7418,.6214;6.1016,-2.4007,1.7251;6.831,-1.6653,.2826;7.0758,.514,1.5154;6.3442,-.2214,2.9599;7.9165,-.7912,2.3715; 0.3114465 0.0807173 0.0697506 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= 701 701 701 701 701 MxSgAt= 43 MxSgA2= 43. 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= 690 RedAO= T EigKep= 1.22D-06 NBF= 690 NBsUse= 686 1.00D-06 EigRej= 6.77D-07 NBFU= 686 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= 701 701 701 701 701 MxSgAt= 43 MxSgA2= 43. 1 -1.54471885e+00 6.01425310e-01 1.21396898e+00 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 17 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012875809 0.008617073 0.001968714 0.009458129 -0.006712540 0.009732004 -0.000368780 0.014204787 -0.010709529 -0.009984454 -0.007969651 0.011365274 -0.001163612 0.009511092 -0.007881464 -0.008603831 -0.015196100 0.007070171 -0.005174495 0.002747236 -0.000080301 0.004974752 -0.000260092 -0.000702103 0.003078634 -0.003927866 0.000057002 0.001186541 0.002541000 -0.001923199 -0.001186970 -0.002417056 0.001853562 0.002917359 0.002896284 -0.003579677 0.000043386 -0.004266881 0.003526382 0.005629549 -0.007610102 0.003487150 0.008501054 -0.000800568 -0.004267428 -0.004027198 0.001506743 -0.000078887 0.001514617 -0.004716895 -0.001890252 0.003859683 0.003515327 0.001437725 -0.002962911 -0.002122513 -0.001444235 0.001076543 0.004898169 0.001059428 0.006344661 -0.001804584 -0.000814547 0.000945085 0.003257596 -0.003671426 -0.004962894 0.001199309 -0.004091108 0.009579656 0.005886573 0.000359680 -0.010167276 -0.003528598 -0.002254487 -0.001881817 0.001679531 -0.002208133 -0.000482459 -0.000546898 -0.001729202 -0.000302140 0.001638491 -0.000176210 0.000269704 0.000612485 0.001720187 -0.001476352 -0.000780389 0.000283108 -0.000023491 0.000717910 0.001681432 0.001408975 -0.000230375 -0.000901058 -0.000752521 -0.000376758 -0.001664893 0.001107411 -0.001035746 0.000767724 0.000682172 -0.000300877 0.000972632 0.001363499 -0.000464227 -0.000629760 -0.000609676 0.000914314 0.000360234 -0.001322551 -0.000552470 0.000581652 0.002221542 -0.001011932 0.000593884 0.001533228 -0.000040426 0.001918838 0.000887981 0.001624171 0.001436364 0.002096058 -0.000262997 -0.001166852 -0.002350979 -0.001031553 -0.000368394 0.015196100 0.004404476 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2010.75010869282 -2010.75010940175 -0.000000708933 -2010.75010940487 -0.000000003111 -2010.75010940906 -0.000000004195 -2010.75010940966 -0.000000000598 -2010.75010940986 -0.000000000206 -2010.75010940985 0.000000000015 -2010.75010940969 0.000000000157 -2010.75010941 8 2.004066424205e+03 -9.762349803872e+03 3.231343256150e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323582048 LenY= 11323068676 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) PT63641.400S Thu Mar 9 09:29:33 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 Cl Cl O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.466242 0.299985 -0.363492 -0.341733 -0.114279 -0.309436 0.480569 -0.351576 -0.367909 -0.630198 -0.610435 0.491358 0.423370 -0.080250 0.012542 -0.802925 -0.383258 0.193270 0.736790 -0.362669 -0.202496 -1.027511 1.084508 -0.731063 -0.019106 -0.556256 0.200650 0.192701 0.201330 0.195244 0.169158 0.163797 0.169291 0.164502 0.178922 0.175240 0.182147 0.225927 0.182454 0.183090 0.156630 0.158049 0.166826 -0.00000 -101.56632 -101.56457 -19.17964 -19.13919 -19.13883 -19.12826 -14.37716 -10.32535 -10.31083 -10.31044 -10.25817 -10.25414 -10.23895 -10.22974 -10.21851 -10.21509 -10.20595 -10.20513 -10.20004 -10.19821 -10.19764 -10.18009 -10.17981 -10.16861 -10.16837 -10.16269 -9.48095 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0.54890 0.55871 0.55954 0.56503 0.56740 0.57244 0.58042 0.58546 0.58822 0.59698 0.60145 0.60457 0.61015 0.61216 0.62147 0.62798 0.63223 0.63253 0.63713 0.64094 0.64759 0.65159 0.65447 0.65991 0.66186 0.66488 0.66747 0.67069 0.67851 0.68274 0.68644 0.68975 0.69499 0.69721 0.70268 0.70828 0.71190 0.71498 0.71971 0.72240 0.72682 0.73212 0.73675 0.73931 0.74554 0.74733 0.75576 0.76392 0.76482 0.76898 0.77511 0.78228 0.78574 0.78916 0.81083 0.82110 0.82528 0.83399 0.83536 0.84562 0.85368 0.86244 0.87703 0.87773 0.88087 0.88551 0.89041 0.90197 0.90624 0.91003 0.91512 0.92231 0.92611 0.92917 0.93194 0.93624 0.94176 0.95080 0.95463 0.95584 0.95923 0.96449 0.97369 0.98236 0.99841 1.01245 1.01639 1.02390 1.02990 1.03767 1.04263 1.05733 1.06130 1.06490 1.07995 1.08343 1.09804 1.10002 1.10632 1.10869 1.11334 1.11854 1.13567 1.14791 1.15122 1.16161 1.16898 1.17637 1.18216 1.18838 1.20265 1.20585 1.21500 1.22302 1.24280 1.24422 1.24854 1.26066 1.26378 1.26958 1.27226 1.27885 1.29047 1.29565 1.30043 1.30824 1.31479 1.34114 1.35064 1.36510 1.37575 1.38520 1.38966 1.40356 1.40994 1.42922 1.43648 1.46024 1.47296 1.47869 1.49470 1.50225 1.51010 1.51289 1.51839 1.52658 1.53023 1.53512 1.54620 1.55980 1.56020 1.56331 1.56990 1.57387 1.58206 1.58246 1.59021 1.59691 1.60957 1.62285 1.62851 1.63522 1.64151 1.64788 1.65631 1.66029 1.66236 1.66644 1.67597 1.68608 1.69051 1.70096 1.70804 1.71026 1.72798 1.72970 1.73657 1.74021 1.74813 1.75632 1.76853 1.77447 1.77957 1.78136 1.78751 1.79842 1.80514 1.82640 1.82929 1.83988 1.85102 1.85885 1.87177 1.87920 1.88945 1.90715 1.91162 1.91899 1.92315 1.93688 1.94076 1.95977 1.96213 1.97365 1.98300 1.98714 1.99930 2.00320 2.01520 2.03758 2.05184 2.05569 2.06414 2.06807 2.07869 2.09449 2.10341 2.10988 2.13289 2.15093 2.16782 2.17236 2.18766 2.19973 2.20270 2.21925 2.22414 2.23099 2.23841 2.24403 2.24421 2.26427 2.28258 2.28829 2.28895 2.30685 2.32781 2.33351 2.34267 2.34831 2.35470 2.38203 2.40627 2.41015 2.41465 2.45113 2.45563 2.46539 2.46928 2.47571 2.50706 2.50902 2.51267 2.54862 2.55031 2.55429 2.55903 2.56518 2.57426 2.58372 2.58882 2.59785 2.59988 2.62084 2.64122 2.64359 2.65889 2.66132 2.66439 2.67173 2.68211 2.68428 2.70096 2.71609 2.72249 2.72647 2.73872 2.74886 2.75323 2.76619 2.77118 2.77899 2.78254 2.78616 2.80002 2.80860 2.81608 2.82736 2.83201 2.83335 2.84556 2.85415 2.86194 2.87004 2.87650 2.87792 2.89360 2.90317 2.91842 2.93074 2.93465 2.94207 2.94752 2.95489 2.95927 2.98161 2.99085 2.99661 3.00662 3.01667 3.03868 3.04877 3.07548 3.09104 3.09608 3.15304 3.16915 3.17525 3.18733 3.19588 3.21075 3.21366 3.24014 3.25954 3.28311 3.30805 3.33289 3.35272 3.35680 3.36804 3.38893 3.41182 3.42097 3.44726 3.48146 3.49920 3.53449 3.55216 3.57514 3.58457 3.58904 3.61499 3.66617 3.74052 3.74588 3.77763 3.78226 3.80106 3.82158 3.82207 3.82692 3.83947 3.85888 3.89848 3.95775 3.96534 4.02911 4.04466 4.06044 4.10654 4.13811 4.14998 4.16140 4.18927 4.23799 4.27063 4.28745 4.30837 4.44608 4.48415 4.83663 4.98960 5.02868 5.04675 5.05893 5.06904 5.08003 5.20929 5.26775 5.29116 5.36143 5.65430 5.74746 5.80389 5.85616 9.79193 9.81940 23.52013 23.65669 23.68775 23.83262 23.84177 23.84957 23.86093 23.88773 23.91544 23.93162 23.94758 23.95343 23.95890 23.97768 24.01666 24.07642 24.15636 24.18235 24.20467 25.85509 25.90516 26.19692 26.30701 26.68185 26.69768 35.57308 49.90114 49.99843 50.01247 50.06641 215.78854 215.81993 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 Cl Cl O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.483486 0.328558 -0.365001 -0.346139 -0.123138 -0.312766 0.435558 -0.352538 -0.364564 -0.621643 -0.610334 0.519478 0.392049 -0.072624 -0.017293 -0.711670 -0.493403 0.178604 0.548756 -0.360090 0.054551 -1.148581 1.240991 -0.806679 -0.002463 -0.563744 0.202063 0.194687 0.202870 0.195768 0.170112 0.165823 0.170086 0.166082 0.177500 0.177085 0.186006 0.228700 0.183357 0.184303 0.158391 0.159136 0.168670 -0.00000 -1.71951355e+00 6.53264197e-01 1.25833721e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3706 1.6604 3.1984 5.6647 -110.4678 -177.9365 -169.6408 18.0344 15.3173 -16.2517 42.2139 -25.2548 -16.9591 18.0344 15.3173 -16.2517 -13.8647 37.4848 9.4155 -46.4650 -51.1211 83.9180 25.5739 -13.7357 -5.8015 -1.9275 -12670.0924 -3416.6253 -1003.5360 206.9681 421.8673 180.8920 -104.6847 32.8941 -12.0143 -3366.2617 -2664.6712 -757.9096 -201.4366 128.0895 -7.6835 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2010.7501094 4.892E-9 3.834E-6 30.5293817,-15.6180091,-14.9113726,-13.8011251,13.0183433,12.0261177 C01 [X(C19H17Cl2N1O4)] 1.7365005 0.4763008 -1.3132392 0.000000586 -0.000001697 -0.000000912 -0.000002425 -0.000001173 0.000001150 -0.000002290 0.000007492 -0.000009023 -0.000003734 0.000001481 0.000002924 0.000000413 0.000000465 0.000002372 0.000003113 -0.000008702 0.000007686 0.000001114 -0.000004567 -0.000010711 -0.000000417 0.000001413 -0.000000324 0.000000585 0.000003356 0.000000128 -0.000001082 0.000000116 -0.000000043 0.000001552 0.000002105 -0.000001326 0.000004122 -0.000003495 -0.000001179 0.000006098 0.000002245 -0.000001367 -0.000001907 0.000002413 0.000010113 -0.000000338 -0.000002889 0.000002744 -0.000012135 -0.000000916 0.000000959 0.000008787 0.000004971 -0.000000901 -0.000002959 0.000006657 0.000001776 0.000001213 -0.000008062 -0.000001167 0.000008111 -0.000003718 -0.000000247 -0.000011509 0.000001625 -0.000002163 0.000004636 0.000003126 -0.000001134 0.000010054 0.000001807 0.000004582 -0.000009589 0.000001499 -0.000011066 0.000000841 0.000000016 -0.000001902 0.000002980 -0.000004027 0.000004737 0.000000119 0.000001357 -0.000002328 -0.000000974 0.000003213 -0.000001401 0.000000665 0.000002557 0.000002205 0.000000532 0.000001158 0.000000393 0.000000674 0.000003713 0.000000824 0.000000404 0.000002878 -0.000001051 0.000000088 0.000000715 -0.000001580 0.000000745 0.000001887 0.000000511 -0.000000965 -0.000001638 0.000001021 -0.000000808 0.000001214 -0.000000693 -0.000001884 0.000001121 -0.000001256 -0.000002517 -0.000001589 0.000002133 -0.000000135 -0.000004343 0.000001185 -0.000000014 -0.000002998 0.000002932 -0.000000837 -0.000002296 0.000001086 0.000000943 -0.000003181 -0.000000088 -0.000001855 -0.000005308 0.000000398 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8653,3.3177,.4796;-1.8856,-1.7839,1.5656;3.4069,1.8581,-1.5415;2.03,-1.23,1.5545;-4.9644,-.8212,-.6663;-4.578,-2.5801,.6847;2.3584,.5063,.0377;6.8104,-1.0243,-.5012;6.1287,-2.3564,-.1453;5.855,-.07,-1.243;4.9215,-2.1514,.7897;4.5201,-.0829,-.5804;4.1128,-.9931,.3155;3.4214,.9003,-.7976;2.7281,-.653,.7489;1.109,1.1719,.1467;-.0688,.4413,.0328;1.0694,2.5497,.3632;-1.3181,1.0681,.1385;-.1581,3.1955,.4479;-1.3314,2.4598,.3344;-2.5678,.3212,-.0323;-2.9086,-.8744,.4704;-4.2256,-1.5293,.19;-6.2854,-1.3509,-.9989;-6.9234,-.3772,-1.9613;5.7352,-.3764,-2.29;6.2516,.9498,-1.2689;5.2544,-1.9562,1.8171;4.298,-3.0496,.8386;7.1526,-.5394,.4205;7.6962,-1.2059,-1.1151;5.7862,-2.8413,-1.0669;6.846,-3.0336,.3254;-.0189,-.6191,-.1679;1.9876,3.1136,.463;-.201,4.2642,.6147;-3.3311,.8016,-.6344;-6.1534,-2.3414,-1.4392;-6.8552,-1.4506,-.0727;-7.0328,.61,-1.505;-6.3289,-.2811,-2.8735;-7.9173,-.7421,-2.2351; Gaussian 16 GINC-VELLON APULGAR Optimization cinidon-ethyl CONF40 octanol EM64L-G16RevC.01 123 C1[X(C19H17Cl2NO4)] 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 0 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8653,3.3177,.4796;-1.8856,-1.7839,1.5656;3.4069,1.8581,-1.5415;2.03,-1.23,1.5545;-4.9644,-.8212,-.6663;-4.578,-2.5801,.6847;2.3584,.5063,.0377;6.8104,-1.0243,-.5012;6.1287,-2.3564,-.1453;5.855,-.07,-1.243;4.9215,-2.1514,.7897;4.5201,-.0829,-.5804;4.1128,-.9931,.3155;3.4214,.9003,-.7976;2.7281,-.653,.7489;1.109,1.1719,.1467;-.0688,.4413,.0328;1.0694,2.5497,.3632;-1.3181,1.0681,.1385;-.1581,3.1955,.4479;-1.3314,2.4598,.3344;-2.5678,.3212,-.0323;-2.9086,-.8744,.4704;-4.2256,-1.5293,.19;-6.2854,-1.3509,-.9989;-6.9234,-.3772,-1.9613;5.7352,-.3764,-2.29;6.2516,.9498,-1.2689;5.2544,-1.9562,1.8171;4.298,-3.0496,.8386;7.1526,-.5394,.4205;7.6962,-1.2059,-1.1151;5.7862,-2.8413,-1.0669;6.846,-3.0336,.3254;-.0189,-.6191,-.1679;1.9876,3.1136,.463;-.201,4.2642,.6147;-3.3311,.8016,-.6344;-6.1534,-2.3414,-1.4392;-6.8552,-1.4506,-.0727;-7.0328,.61,-1.505;-6.3289,-.2811,-2.8735;-7.9173,-.7421,-2.2351; Optimization cinidon-ethyl CONF40 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 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/14_herbicides/cinidon-ethyl/gaussian/octanol/CONF40/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 1 2 3 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 16 16 17 17 18 18 19 19 20 20 22 22 23 25 25 25 26 26 26 21 23 14 15 24 25 24 14 15 16 9 10 31 32 11 33 34 12 27 28 13 29 30 13 14 15 17 18 19 35 20 36 21 22 21 37 23 38 24 26 39 40 41 42 43 1.7635 1.7531 1.2129 1.2121 1.3344 1.4617 1.2137 1.4082 1.4094 1.4199 1.5381 1.5407 1.0962 1.093 1.5406 1.0962 1.093 1.4904 1.0975 1.0945 1.4901 1.0975 1.0945 1.3405 1.4903 1.4903 1.3906 1.3952 1.4017 1.0805 1.3897 1.0821 1.4055 1.4659 1.3895 1.0824 1.341 1.0844 1.4974 1.5104 1.092 1.092 1.093 1.093 1.0936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 14 14 15 9 9 9 10 10 31 8 8 8 11 11 33 8 8 8 12 12 27 9 9 9 13 13 29 10 10 13 11 11 12 3 3 7 4 4 7 7 7 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 19 19 23 2 2 22 5 5 6 5 5 5 26 26 39 25 25 25 41 41 42 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 15 16 16 10 31 32 31 32 32 11 33 34 33 34 34 12 27 28 27 28 28 13 29 30 29 30 30 13 14 14 12 15 15 7 12 12 7 13 13 17 18 18 19 35 35 20 36 36 21 22 22 21 37 37 19 20 20 23 38 38 22 24 24 6 23 23 26 39 40 39 40 40 41 42 43 42 43 43 117.0027 109.3598 125.3529 125.2873 111.8989 109.081 110.1999 108.9308 109.5746 107.0229 111.8692 109.0867 110.2026 108.921 109.5943 107.036 109.6323 110.7353 111.333 108.9066 110.0702 106.0873 109.6076 110.7397 111.3672 108.9213 110.0578 106.0714 125.1109 126.142 108.7471 125.1386 126.0968 108.7645 125.1549 128.259 106.5854 125.1607 128.2979 106.5404 119.5167 119.9866 120.4966 120.9142 119.4578 119.6047 119.567 120.3216 120.1113 117.499 121.5462 120.8449 119.6593 120.2166 120.1189 120.0945 118.0462 121.8454 128.851 116.0417 115.1006 123.2596 113.7849 122.9111 124.0804 112.0229 123.8966 107.0395 108.1318 108.1628 112.2652 112.2666 108.8037 111.0087 111.023 109.1635 108.8729 108.351 108.3441 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D112 D113 25 25 24 24 24 15 15 16 16 14 14 16 16 14 14 15 15 10 10 10 31 31 31 32 32 32 9 9 9 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 8 8 27 27 28 28 9 9 29 29 30 30 10 10 14 14 10 10 13 13 11 11 12 12 7 7 18 18 7 7 17 17 16 16 35 35 16 16 36 36 17 17 22 22 17 17 21 21 18 18 37 37 19 19 38 38 2 2 22 22 5 5 5 39 39 39 40 40 40 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 25 25 25 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26 6 23 26 39 40 3 12 3 12 4 13 4 13 17 18 17 18 11 33 34 11 33 34 11 33 34 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 13 14 13 14 13 14 12 15 12 15 12 15 11 15 11 15 3 7 3 7 4 7 4 7 19 35 19 35 20 36 20 36 21 22 21 22 21 37 21 37 1 20 1 20 23 38 23 38 1 19 1 19 2 24 2 24 5 6 5 6 41 42 43 41 42 43 41 42 43 1.026 -178.9427 179.4322 -59.4124 58.258 179.5307 -0.1786 -0.4515 179.8392 179.5227 -0.14 -0.495 179.8422 129.6337 -50.2154 -50.3457 129.8052 -61.1833 59.3886 176.6254 59.4161 179.988 -62.7753 176.632 -62.7961 54.4406 43.6177 -76.5742 165.6548 -77.069 162.7392 44.9681 166.1594 45.9675 -71.8035 43.773 -76.424 165.8004 -76.8953 162.9077 45.1321 166.3118 46.1148 -71.6608 -14.1291 165.9371 107.1708 -72.7629 -136.9178 43.1484 -14.3036 165.5846 106.9958 -73.1161 -137.1106 42.7776 -0.5921 179.5034 179.3514 -0.5531 0.7131 -179.5896 -179.2297 0.4676 0.892 -179.4593 -179.2047 0.444 179.8647 -1.8958 -0.287 177.9525 179.0091 -0.8742 -0.8385 179.2782 1.3106 177.5277 -176.9263 -0.7092 0.8857 -179.9414 -179.2307 -0.0578 -179.8872 -1.2679 3.8677 -177.513 44.6631 -136.3366 -139.2453 39.7549 178.8293 0.1829 -0.3444 -178.9908 3.5769 -178.9983 -175.4311 1.9936 -178.7864 1.2448 3.5668 -176.402 -60.6956 60.5568 179.9308 -179.1981 -57.9458 61.4282 57.8457 179.098 -61.528 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00174 0.00231 0.00276 0.00325 0.00429 0.00455 0.00608 0.00740 0.00814 0.00880 0.01196 0.01285 0.01589 0.01765 0.01811 0.01858 0.02145 0.02181 0.02221 0.02335 0.02375 0.02545 0.02620 0.02729 0.02919 0.03133 0.03646 0.03831 0.03879 0.04004 0.04055 0.04318 0.04332 0.04454 0.04527 0.04555 0.04609 0.05485 0.06038 0.06205 0.06988 0.07165 0.07183 0.07594 0.07962 0.08463 0.09506 0.09854 0.10309 0.11400 0.12052 0.12145 0.12452 0.12476 0.12577 0.13384 0.13972 0.14918 0.15683 0.15748 0.16544 0.17585 0.18001 0.18486 0.19083 0.19148 0.19930 0.20512 0.20981 0.21386 0.21626 0.22295 0.22491 0.22641 0.23374 0.24179 0.24534 0.24660 0.25018 0.25160 0.25306 0.26624 0.29654 0.29786 0.30171 0.30510 0.31279 0.32151 0.32259 0.32315 0.32481 0.32535 0.32609 0.33279 0.33316 0.33381 0.33454 0.33516 0.33531 0.33559 0.33659 0.33727 0.34110 0.34260 0.35073 0.35854 0.36133 0.36341 0.36352 0.37971 0.38566 0.42793 0.45192 0.45966 0.46581 0.46983 0.49901 0.50114 0.53152 0.63903 0.80227 0.82012 0.82998 Angle between quadratic step and forces= 77.02 degrees. 1 2 0.00041222 0.00000007 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 D112 D113 3.33251 3.31289 2.29197 2.29052 2.52158 2.76215 2.29356 2.66104 2.66331 2.68317 2.90665 2.91155 2.07160 2.06540 2.91126 2.07161 2.06541 2.81637 2.07401 2.06830 2.81592 2.07401 2.06826 2.53319 2.81624 2.81626 2.62786 2.63658 2.64886 2.04179 2.62609 2.04488 2.65604 2.77019 2.62580 2.04548 2.53405 2.04914 2.82959 2.85434 2.06354 2.06355 2.06552 2.06554 2.06653 2.04208 1.90869 2.18782 2.18668 1.95300 1.90382 1.92335 1.90120 1.91244 1.86790 1.95249 1.90392 1.92340 1.90103 1.91278 1.86813 1.91345 1.93269 1.94313 1.90078 1.92109 1.85157 1.91301 1.93277 1.94372 1.90104 1.92087 1.85129 2.18360 2.20159 1.89800 2.18408 2.20081 1.89830 2.18436 2.23854 1.86027 2.18447 2.23922 1.85948 2.08596 2.09416 2.10306 2.11035 2.08493 2.08750 2.08684 2.10001 2.09634 2.05074 2.12138 2.10914 2.08845 2.09818 2.09647 2.09605 2.06029 2.12660 2.24887 2.02531 2.00888 2.15129 1.98592 2.14520 2.16561 1.95517 2.16240 1.86819 1.88726 1.88780 1.95940 1.95942 1.89898 1.93747 1.93772 1.90526 1.90019 1.89108 1.89096 0.01791 -3.12314 3.13168 -1.03694 1.01679 3.13340 -0.00312 -0.00788 3.13879 3.13326 -0.00244 -0.00864 3.13884 2.26254 -0.87642 -0.87870 2.26553 -1.06785 1.03653 3.08269 1.03701 3.14138 -1.09564 3.08281 -1.09600 0.95017 0.76127 -1.33647 2.89122 -1.34511 2.84033 0.78484 2.90003 0.80228 -1.25321 0.76398 -1.33385 2.89376 -1.34208 2.84328 0.78770 2.90269 0.80486 -1.25072 -0.24660 2.89615 1.87048 -1.26995 -2.38967 0.75308 -0.24964 2.89000 1.86743 -1.27612 -2.39303 0.74661 -0.01033 3.13293 3.13027 -0.00965 0.01245 -3.13443 -3.12815 0.00816 0.01557 -3.13216 -3.12771 0.00775 3.13923 -0.03309 -0.00501 3.10586 3.12430 -0.01526 -0.01463 3.12899 0.02287 3.09844 -3.08795 -0.01238 0.01546 -3.14057 -3.12817 -0.00101 -3.13962 -0.02213 0.06750 -3.09819 0.77952 -2.37952 -2.43029 0.69385 3.12116 0.00319 -0.00601 -3.12398 0.06243 -3.12411 -3.06185 0.03479 -3.12041 0.02173 0.06225 -3.07880 -1.05934 1.05692 3.14038 -3.12760 -1.01134 1.07212 1.00960 3.12585 -1.07387 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 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-0.00001 -0.00002 -0.00002 -0.00003 -0.00005 -0.00003 -0.00005 -0.00003 -0.00005 0.00004 0.00003 0.00006 0.00005 0.00005 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00006 -0.00004 -0.00008 0.00009 0.00007 0.00008 0.00007 -0.00003 0.00001 0.00002 0.00005 0.00000 0.00001 -0.00004 -0.00003 0.00003 0.00005 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00005 -0.00005 -0.00008 -0.00008 -0.00011 -0.00005 -0.00009 0.00001 0.00003 -0.00000 0.00002 0.00002 0.00007 0.00005 0.00010 -0.00036 -0.00035 -0.00040 -0.00040 -0.00009 -0.00009 -0.00010 -0.00010 -0.00010 -0.00011 -0.00010 -0.00009 -0.00011 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00003 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00013 -0.00013 0.00015 0.00016 0.00015 0.00009 0.00012 -0.00040 -0.00036 -0.00013 -0.00012 0.00036 0.00037 0.00026 0.00022 -0.00030 -0.00034 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00004 0.00004 0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00005 -0.00003 -0.00005 -0.00003 -0.00005 0.00004 0.00003 0.00006 0.00005 0.00005 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00006 -0.00004 -0.00008 0.00009 0.00007 0.00008 0.00007 -0.00003 0.00001 0.00002 0.00005 0.00000 0.00001 -0.00004 -0.00003 0.00003 0.00005 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00005 -0.00005 -0.00008 -0.00008 -0.00011 -0.00005 -0.00009 0.00001 0.00003 -0.00000 0.00002 0.00002 0.00007 0.00005 0.00010 -0.00036 -0.00035 -0.00040 -0.00040 -0.00009 -0.00009 -0.00010 -0.00010 -0.00010 -0.00011 -0.00010 -0.00009 -0.00011 3.33249 3.31288 2.29199 2.29052 2.52156 2.76215 2.29357 2.66101 2.66333 2.68318 2.90665 2.91155 2.07161 2.06540 2.91126 2.07162 2.06541 2.81636 2.07402 2.06831 2.81592 2.07401 2.06827 2.53319 2.81626 2.81627 2.62784 2.63659 2.64887 2.04179 2.62607 2.04488 2.65605 2.77017 2.62582 2.04548 2.53405 2.04914 2.82962 2.85432 2.06354 2.06356 2.06552 2.06555 2.06654 2.04208 1.90870 2.18784 2.18665 1.95299 1.90383 1.92336 1.90120 1.91244 1.86790 1.95248 1.90392 1.92341 1.90103 1.91278 1.86813 1.91344 1.93270 1.94314 1.90079 1.92108 1.85157 1.91301 1.93279 1.94372 1.90104 1.92087 1.85129 2.18359 2.20159 1.89800 2.18409 2.20080 1.89830 2.18437 2.23854 1.86026 2.18445 2.23925 1.85947 2.08593 2.09417 2.10307 2.11035 2.08494 2.08749 2.08682 2.10002 2.09634 2.05074 2.12140 2.10913 2.08846 2.09818 2.09646 2.09606 2.06029 2.12659 2.24888 2.02533 2.00886 2.15131 1.98590 2.14520 2.16563 1.95518 2.16237 1.86819 1.88726 1.88779 1.95940 1.95943 1.89898 1.93748 1.93771 1.90526 1.90019 1.89109 1.89096 0.01778 -3.12326 3.13184 -1.03679 1.01694 3.13349 -0.00299 -0.00828 3.13842 3.13313 -0.00256 -0.00828 3.13921 2.26280 -0.87620 -0.87900 2.26518 -1.06787 1.03650 3.08267 1.03698 3.14135 -1.09566 3.08279 -1.09602 0.95015 0.76132 -1.33643 2.89126 -1.34506 2.84037 0.78488 2.90007 0.80232 -1.25317 0.76396 -1.33388 2.89373 -1.34209 2.84325 0.78768 2.90268 0.80484 -1.25074 -0.24663 2.89610 1.87046 -1.27000 -2.38970 0.75303 -0.24960 2.89003 1.86749 -1.27607 -2.39298 0.74665 -0.01035 3.13291 3.13027 -0.00965 0.01242 -3.13449 -3.12819 0.00808 0.01566 -3.13208 -3.12763 0.00782 3.13921 -0.03308 -0.00499 3.10590 3.12430 -0.01525 -0.01467 3.12897 0.02290 3.09850 -3.08795 -0.01236 0.01547 -3.14055 -3.12816 -0.00099 -3.13965 -0.02218 0.06745 -3.09826 0.77944 -2.37964 -2.43034 0.69377 3.12117 0.00322 -0.00601 -3.12396 0.06245 -3.12404 -3.06180 0.03490 -3.12077 0.02137 0.06185 -3.07920 -1.05943 1.05683 3.14028 -3.12770 -1.01144 1.07202 1.00950 3.12576 -1.07397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001842 0.000412 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.509401e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 716 A 690 A 690 1106 716 102 102 2516.2368366397 43 43 43 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 -0.0471050905 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.307178 0.000000 6.749551 7.136480 0.000000 6.767619 3.954591 4.584453 0.000000 4.780160 3.922652 8.833081 7.349837 0.000000 6.144909 2.942551 9.402803 6.800318 2.251355 0.000000 5.948689 5.058756 2.328246 2.328725 7.475346 7.619555 0.000000 10.650561 8.970435 4.579758 5.207709 11.777675 11.555156 4.738477 0.000000 10.652584 8.214803 5.207619 4.577888 11.210877 10.741080 4.737404 1.538134 0.000000 9.512485 8.410824 3.130434 4.878707 10.860704 10.902427 3.768040 1.540728 2.550973 0.000000 9.520612 6.861030 4.878993 3.129673 10.080682 9.509722 3.768042 2.550396 1.540572 3.055379 0.000000 8.199509 6.966441 2.435259 3.474735 9.513539 9.518985 2.324205 2.477500 2.818779 1.490359 2.513324 0.000000 8.203918 6.178090 3.475099 2.434989 9.131743 8.842191 2.324478 2.818685 2.476803 2.513222 1.490122 1.340509 0.000000 6.855517 6.399536 1.212861 3.465000 8.561672 8.848771 1.408160 3.908599 4.284940 2.657453 3.752676 1.490291 2.302618 0.000000 6.864752 4.819938 3.465884 1.212093 7.823332 7.556177 1.409361 4.285556 3.907066 3.753001 2.656716 2.302873 1.490298 2.298913 0.000000 4.528840 4.440481 2.932803 2.932432 6.443525 6.834371 1.419872 6.144033 6.142578 5.098810 5.098357 3.706582 3.706583 2.512511 2.512832 0.000000 4.036578 3.256081 4.070161 3.084377 5.103896 5.466908 2.428041 7.053796 6.801985 6.081097 5.674322 4.659222 4.429790 3.616846 3.087469 1.390606 0.000000 4.010699 5.381246 3.093561 4.077638 6.987802 7.636165 2.437806 6.817547 7.065656 5.687166 6.092633 4.441587 4.670703 3.098329 3.627208 1.395218 2.418609 0.000000 2.751555 3.239277 5.076628 4.300664 4.184814 4.922898 3.720535 8.417804 8.201320 7.392993 7.051370 5.993808 5.811579 4.833961 4.439141 2.429291 1.401717 2.818805 0.000000 2.710150 5.387815 4.296015 5.059367 6.362050 7.276633 3.705841 8.201682 8.408264 7.048384 7.383013 5.804378 5.983542 4.430818 4.819914 2.406502 2.786724 1.389665 2.442771 0.000000 1.763489 4.453370 5.131581 5.138297 4.996510 6.005335 4.185609 8.895308 8.892628 7.780260 7.782661 6.445342 6.446912 5.128645 5.132323 2.765781 2.399924 2.402698 1.405515 1.389515 0.000000 3.054524 2.729492 6.351152 5.105235 2.729560 3.601721 4.930167 9.485797 9.100011 8.518303 7.929617 7.120503 6.817521 6.065608 5.441065 3.778157 2.502762 4.283933 1.465919 3.781433 2.497431 0.000000 4.192341 1.753106 7.169414 5.068692 2.349682 2.396286 5.462146 9.768613 9.178671 8.965672 7.940017 7.544289 7.024144 6.695275 5.647901 4.520320 3.160284 5.249805 2.532450 4.912233 3.690952 1.340962 0.000000 5.042664 2.726319 8.528122 6.409689 1.334360 1.213702 6.893207 11.069167 10.392673 10.285982 9.187856 8.897926 8.356596 8.084289 7.030931 5.979688 4.603017 6.686243 3.899140 6.239842 4.930612 2.494428 1.497354 0.000000 5.973261 5.111025 10.224228 8.699462 1.461667 2.694615 8.901677 13.109368 12.483980 12.210247 11.376978 10.887733 10.487106 9.966541 9.207877 7.896496 6.551629 8.435894 5.640942 7.765815 6.390800 4.189402 3.713312 2.384967 0.000000 6.006559 6.308502 10.577718 9.656638 2.389941 4.165998 9.535613 13.826319 13.325571 12.802198 12.288902 11.530242 11.285416 10.488138 10.028524 8.447609 7.185563 8.823553 6.157721 8.021073 6.677535 4.814545 4.720012 3.637778 1.510450 0.000000 9.761507 8.655838 3.312780 5.407163 10.831219 10.957515 4.195265 2.185355 2.945333 1.097519 3.646539 2.117956 3.130737 3.034997 4.284213 5.453159 6.304806 6.113217 7.598250 7.415280 8.054169 8.632711 9.087565 10.329471 12.129020 12.662851 0.000000 9.580316 9.039986 2.998575 5.526726 11.370892 11.556651 4.130469 2.190593 3.494051 1.094499 3.952750 2.130412 3.295406 2.869579 4.365279 5.338503 6.473012 5.663766 7.700301 7.005349 7.896389 8.927806 9.500647 10.864918 12.749259 13.259709 1.751629 0.000000 9.774119 7.146510 5.407663 3.315624 10.577306 9.917007 4.197278 2.943483 2.185272 3.644573 1.097518 3.129936 2.117936 4.284433 3.036787 5.455303 6.104772 6.319081 7.427122 7.596759 8.066791 8.354267 8.343822 9.628129 11.893886 12.847896 4.426704 4.354649 0.000000 9.590866 6.353525 5.526723 2.994553 9.644818 8.889715 4.128876 3.494128 2.190867 3.954146 1.094478 3.296068 2.130034 4.364320 2.866439 5.335707 5.648414 6.480826 6.999012 7.681863 7.892933 7.698032 7.536767 8.682414 10.875273 11.870173 4.358887 4.924753 1.751428 0.000000 10.734993 9.195088 4.860845 5.291905 12.168913 11.909713 4.921846 1.096245 2.161028 2.161370 2.777182 2.853138 3.075295 4.180723 4.438202 6.287233 7.297993 6.822813 8.626505 8.209582 8.998992 9.768941 10.066962 11.423567 13.537183 14.277023 3.063118 2.425630 2.749771 3.824228 0.000000 11.599656 9.966499 5.288466 6.263648 12.674366 12.481311 5.722980 1.092964 2.172878 2.167206 3.495876 3.410985 3.864301 4.776060 5.335044 7.116008 8.020339 7.759109 9.380828 9.138143 9.850723 10.433303 10.727822 11.997411 13.982888 14.667472 2.431852 2.599524 3.888886 4.331751 1.760072 0.000000 10.731888 8.179489 5.288707 4.855595 10.946039 10.514374 4.916876 2.161105 1.096249 2.777713 2.161109 3.073811 2.850789 4.434421 4.175848 6.281288 6.801860 7.304452 8.197978 8.606510 8.984751 8.992227 9.046088 10.175328 12.163480 12.977082 2.752106 3.824848 3.063253 2.426745 3.062365 2.514934 0.000000 11.604797 8.907278 6.264232 5.287457 12.056610 11.438558 5.722863 2.172914 1.092966 3.496359 2.167322 3.864760 3.410817 5.335146 4.775309 7.115532 7.744274 8.033794 9.138387 9.374078 9.851237 10.000029 9.991747 11.174115 13.304832 14.208431 3.890289 4.331515 2.432898 2.599176 2.514751 2.477553 1.760226 0.000000 4.901055 2.801122 4.445217 2.745490 4.974617 5.035615 2.638265 6.849423 6.388360 5.996646 5.260473 4.589135 4.176678 3.813275 2.896116 2.139861 1.080468 3.392333 2.151418 3.866568 3.384558 2.720170 2.970361 4.318911 6.363607 7.137676 6.137768 6.556896 5.791040 5.055298 7.196087 7.795154 6.280536 7.293770 0.000000 4.857221 6.340557 2.758388 4.478749 8.067675 8.693307 2.667663 6.427360 6.887574 5.291700 6.036085 4.209452 4.626330 2.922910 3.849269 2.154532 3.399179 1.082105 3.900841 2.147310 3.385209 5.366038 6.314795 7.761126 9.513782 9.872594 5.814129 5.085588 6.181303 6.592677 6.326415 7.330517 7.227023 7.836433 4.284532 0.000000 2.830605 6.349899 4.843107 6.003813 7.084570 8.124434 4.583172 8.852855 9.190975 7.675357 8.211594 6.527943 6.807158 5.141222 5.725015 3.390745 3.869111 2.148683 3.418946 1.082420 2.147517 4.644077 5.810023 7.066984 8.435229 8.565519 8.075384 7.494632 8.360668 8.589655 8.785679 9.761156 9.442542 10.148907 4.948971 2.477287 0.000000 2.790907 3.689713 6.880381 6.136685 2.302608 3.838048 5.736622 10.305359 9.984889 9.247321 8.879906 7.900987 7.715838 6.755165 6.382939 4.523399 3.349250 4.838952 2.172667 4.119478 2.772575 1.084358 2.051263 2.629240 3.673488 4.006864 9.291180 9.604771 9.344812 8.672009 10.621613 11.218794 9.827579 10.917907 3.634042 5.902344 4.831869 0.000000 6.820543 5.249155 10.442563 8.784381 2.079017 2.655195 9.096241 13.064266 12.350054 12.222896 11.298580 10.943594 10.502013 10.129070 9.301555 8.221982 6.850814 8.907364 6.123289 8.376329 7.032060 4.682452 4.040704 2.651424 1.091976 2.173419 12.079928 12.835314 11.869722 10.720181 13.555689 13.899869 11.955861 13.136825 6.497270 9.982553 9.125969 4.300212 0.000000 6.241911 5.243317 10.881969 9.035682 2.079419 2.652459 9.419805 13.678997 13.015666 12.838423 11.829063 11.468498 10.984445 10.567022 9.651460 8.387757 7.046049 8.887769 6.086762 8.167560 6.780112 4.639283 4.025253 2.643876 1.091986 2.173443 12.829267 13.378408 12.266649 11.304089 14.046142 14.590790 12.756501 13.798080 6.887365 9.965643 8.798251 4.219900 1.775823 0.000000 5.351549 6.453942 10.514170 9.740656 2.651431 4.582370 9.517662 13.975452 13.559975 12.908376 12.481866 11.610550 11.406547 10.482174 10.097024 8.326636 7.133833 8.538116 5.964007 7.600054 6.269915 4.710497 4.807749 3.915363 2.158687 1.093024 12.830123 13.290856 12.984537 12.135609 14.361613 14.845661 13.282702 14.465341 7.245243 9.566036 8.032423 3.807599 3.080350 2.515762 0.000000 6.015956 6.458084 10.056677 9.506737 2.650513 4.583928 9.195868 13.372394 12.920546 12.294281 11.978663 11.090449 10.941015 10.038609 9.761564 8.158101 6.939586 8.557160 6.000066 7.822872 6.540539 4.751935 4.819926 3.920052 2.158874 1.093037 12.078574 12.741982 12.608759 11.592045 13.880511 14.165104 12.513727 13.834200 6.873880 9.582275 8.389154 3.895230 2.516565 3.080500 1.778297 0.000000 7.026658 7.204965 11.639558 10.655816 3.344665 4.801540 10.597783 14.832052 14.291997 13.824254 13.265346 12.564241 12.300042 11.546834 11.055976 9.529378 8.254860 9.917025 7.242915 9.105357 7.760679 5.882124 5.694152 4.486528 2.135831 1.093562 13.657473 14.302167 13.834283 12.805674 15.303425 15.660444 13.912433 15.157809 8.165300 10.965930 9.629322 5.096885 2.510505 2.511166 1.772913 1.772848 0.000000 C19H17Cl2NO4 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 0 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9967,3.1558,-.7253;1.8523,-1.9913,-1.3294;-3.3183,2.0951,1.4085;-2.0434,-1.313,-1.3801;4.9618,-.9224,.8098;4.5181,-2.7873,-.3709;-2.3148,.5678,-.034;-6.8135,-.7614,.6352;-6.1753,-2.1423,.4078;-5.8274,.2272,1.2864;-4.9627,-2.065,-.5393;-4.494,.1091,.6313;-4.1168,-.8939,-.1741;-3.3641,1.0726,.7578;-2.722,-.6407,-.634;-1.0446,1.1797,-.202;.109,.4256,-.0171;-.9608,2.529,-.547;1.3779,.9991,-.1781;.2869,3.1242,-.6889;1.436,2.3651,-.504;2.6029,.2317,.0653;2.9048,-1.0161,-.322;4.2001,-1.6838,.022;6.2653,-1.4608,1.194;6.9348,-.4219,2.0622;-5.717,.0169,2.3579;-6.1909,1.2571,1.2154;-5.2897,-1.9567,-1.5813;-4.3685,-2.9834,-.5021;-7.1404,-.3545,-.3288;-7.7044,-.8559,1.2613;-5.8481,-2.5491,1.3717;-6.9143,-2.8373,.0011;.0251,-.6092,.2823;-1.8603,3.1102,-.7016;.3642,4.1705,-.9554;3.3816,.7418,.6214;6.1016,-2.4007,1.7251;6.831,-1.6653,.2826;7.0758,.514,1.5154;6.3442,-.2214,2.9599;7.9165,-.7912,2.3715; 0.3114465 0.0807173 0.0697506 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= 690 RedAO= T EigKep= 1.22D-06 NBF= 690 NBsUse= 686 1.00D-06 EigRej= 6.77D-07 NBFU= 686 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= 701 701 701 701 701 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2010.75010940987 -2010.75010941000 -0.000000000129 -2010.75010941 2 2.004066423939e+03 -9.762349803927e+03 3.231343256472e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323582048 LenY= 11323068676 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13424 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 5.96D-14 1.00D-09 XBig12= 3.70D+02 8.24D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 5.96D-14 1.00D-09 XBig12= 8.27D+01 1.31D+00. 129 vectors produced by pass 2 Test12= 5.96D-14 1.00D-09 XBig12= 9.50D-01 7.61D-02. 129 vectors produced by pass 3 Test12= 5.96D-14 1.00D-09 XBig12= 5.31D-03 5.33D-03. 129 vectors produced by pass 4 Test12= 5.96D-14 1.00D-09 XBig12= 1.82D-05 3.13D-04. 118 vectors produced by pass 5 Test12= 5.96D-14 1.00D-09 XBig12= 4.08D-08 1.54D-05. 61 vectors produced by pass 6 Test12= 5.96D-14 1.00D-09 XBig12= 6.87D-11 5.58D-07. 3 vectors produced by pass 7 Test12= 5.96D-14 1.00D-09 XBig12= 1.20D-13 3.31D-08. 1 vectors produced by pass 8 Test12= 5.96D-14 1.00D-09 XBig12= 2.15D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 828 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 371.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 438.164 -15.592 413.065 -12.725 39.441 263.297 442.083 -24.715 481.352 -17.866 58.313 313.850 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT50891.900S Thu Mar 9 11:15:43 2023 -101.56632 -101.56457 -19.17964 -19.13919 -19.13883 -19.12826 -14.37716 -10.32535 -10.31083 -10.31044 -10.25817 -10.25414 -10.23895 -10.22974 -10.21851 -10.21509 -10.20595 -10.20513 -10.20004 -10.19821 -10.19764 -10.18009 -10.17981 -10.16861 -10.16837 -10.16269 -9.48095 -9.47929 -7.24544 -7.24397 -7.23591 -7.23542 -7.23426 -7.23349 -1.12438 -1.09345 -1.07621 -1.03740 -0.98325 -0.91551 -0.89149 -0.87570 -0.84688 -0.81128 -0.79198 -0.78693 -0.76324 -0.75523 -0.74044 -0.68414 -0.67269 -0.66654 -0.64278 -0.62378 -0.61445 -0.60634 -0.57668 -0.56481 -0.55182 -0.53643 -0.53047 -0.50465 -0.50289 -0.50210 -0.49585 -0.48682 -0.47782 -0.47338 -0.46705 -0.45688 -0.44985 -0.44110 -0.43978 -0.43623 -0.43043 -0.41913 -0.41587 -0.41298 -0.41110 -0.40663 -0.39580 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0.26953 0.27170 0.27408 0.27434 0.27714 0.28069 0.28349 0.28450 0.28545 0.28811 0.29137 0.29446 0.30149 0.30448 0.30783 0.30899 0.31075 0.31333 0.31687 0.32157 0.32630 0.32749 0.32970 0.33644 0.33949 0.34067 0.34227 0.34959 0.35151 0.35635 0.36158 0.36477 0.36864 0.37130 0.37333 0.38208 0.38854 0.39332 0.39792 0.39920 0.40330 0.41144 0.41492 0.42025 0.42732 0.43015 0.43519 0.44539 0.45267 0.45667 0.46034 0.47122 0.47272 0.47694 0.48209 0.49022 0.49753 0.50425 0.51175 0.51517 0.51915 0.52213 0.52786 0.53139 0.54371 0.54890 0.55871 0.55954 0.56503 0.56740 0.57244 0.58042 0.58546 0.58822 0.59698 0.60145 0.60457 0.61015 0.61216 0.62147 0.62798 0.63223 0.63253 0.63713 0.64094 0.64759 0.65159 0.65447 0.65991 0.66186 0.66488 0.66747 0.67069 0.67851 0.68274 0.68644 0.68975 0.69499 0.69721 0.70268 0.70828 0.71190 0.71498 0.71971 0.72240 0.72682 0.73212 0.73675 0.73931 0.74554 0.74733 0.75576 0.76392 0.76482 0.76898 0.77511 0.78228 0.78574 0.78916 0.81083 0.82110 0.82528 0.83399 0.83536 0.84562 0.85368 0.86244 0.87703 0.87773 0.88087 0.88551 0.89041 0.90197 0.90624 0.91003 0.91512 0.92231 0.92611 0.92917 0.93194 0.93624 0.94176 0.95080 0.95463 0.95584 0.95923 0.96449 0.97369 0.98236 0.99841 1.01245 1.01639 1.02390 1.02990 1.03767 1.04263 1.05733 1.06130 1.06490 1.07995 1.08343 1.09804 1.10002 1.10632 1.10869 1.11334 1.11854 1.13567 1.14791 1.15122 1.16161 1.16898 1.17637 1.18216 1.18838 1.20265 1.20585 1.21500 1.22302 1.24280 1.24422 1.24854 1.26066 1.26378 1.26958 1.27226 1.27885 1.29047 1.29565 1.30043 1.30824 1.31479 1.34114 1.35064 1.36510 1.37575 1.38520 1.38966 1.40356 1.40994 1.42922 1.43648 1.46024 1.47296 1.47869 1.49470 1.50225 1.51010 1.51289 1.51839 1.52658 1.53023 1.53512 1.54620 1.55980 1.56020 1.56331 1.56990 1.57387 1.58206 1.58246 1.59021 1.59691 1.60957 1.62285 1.62851 1.63522 1.64151 1.64788 1.65631 1.66029 1.66236 1.66644 1.67597 1.68608 1.69051 1.70096 1.70804 1.71026 1.72798 1.72970 1.73657 1.74021 1.74813 1.75632 1.76853 1.77447 1.77957 1.78136 1.78751 1.79842 1.80514 1.82640 1.82929 1.83988 1.85102 1.85885 1.87177 1.87920 1.88945 1.90715 1.91162 1.91899 1.92315 1.93688 1.94076 1.95977 1.96213 1.97365 1.98300 1.98714 1.99930 2.00320 2.01520 2.03758 2.05184 2.05569 2.06414 2.06807 2.07869 2.09449 2.10341 2.10988 2.13289 2.15093 2.16782 2.17236 2.18766 2.19973 2.20270 2.21925 2.22414 2.23099 2.23841 2.24403 2.24421 2.26427 2.28258 2.28829 2.28895 2.30685 2.32781 2.33351 2.34267 2.34831 2.35470 2.38203 2.40627 2.41015 2.41465 2.45113 2.45563 2.46539 2.46928 2.47571 2.50706 2.50902 2.51267 2.54862 2.55031 2.55429 2.55903 2.56518 2.57426 2.58372 2.58882 2.59785 2.59988 2.62084 2.64122 2.64359 2.65889 2.66132 2.66439 2.67173 2.68211 2.68428 2.70096 2.71609 2.72249 2.72647 2.73872 2.74886 2.75323 2.76619 2.77118 2.77899 2.78254 2.78616 2.80002 2.80860 2.81608 2.82736 2.83201 2.83335 2.84556 2.85415 2.86194 2.87004 2.87650 2.87792 2.89360 2.90317 2.91842 2.93074 2.93465 2.94207 2.94752 2.95489 2.95927 2.98161 2.99085 2.99661 3.00662 3.01667 3.03868 3.04877 3.07548 3.09104 3.09608 3.15304 3.16915 3.17525 3.18733 3.19588 3.21075 3.21366 3.24014 3.25954 3.28311 3.30805 3.33289 3.35272 3.35680 3.36804 3.38893 3.41182 3.42097 3.44726 3.48146 3.49920 3.53449 3.55216 3.57514 3.58457 3.58904 3.61499 3.66617 3.74052 3.74588 3.77763 3.78226 3.80106 3.82158 3.82207 3.82692 3.83947 3.85888 3.89848 3.95775 3.96534 4.02911 4.04466 4.06044 4.10654 4.13811 4.14998 4.16140 4.18927 4.23799 4.27063 4.28745 4.30837 4.44608 4.48415 4.83663 4.98960 5.02868 5.04675 5.05893 5.06904 5.08003 5.20929 5.26775 5.29116 5.36143 5.65430 5.74746 5.80389 5.85616 9.79193 9.81940 23.52013 23.65669 23.68775 23.83262 23.84177 23.84957 23.86093 23.88773 23.91544 23.93162 23.94758 23.95343 23.95890 23.97768 24.01666 24.07642 24.15636 24.18235 24.20467 25.85509 25.90516 26.19692 26.30701 26.68185 26.69768 35.57308 49.90114 49.99843 50.01247 50.06641 215.78854 215.81993 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 Cl Cl O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.483486 0.328558 -0.365001 -0.346139 -0.123138 -0.312766 0.435558 -0.352538 -0.364564 -0.621643 -0.610334 0.519478 0.392049 -0.072624 -0.017293 -0.711670 -0.493403 0.178604 0.548756 -0.360090 0.054551 -1.148581 1.240991 -0.806679 -0.002463 -0.563744 0.202063 0.194687 0.202870 0.195768 0.170112 0.165823 0.170086 0.166082 0.177500 0.177085 0.186006 0.228700 0.183357 0.184303 0.158391 0.159136 0.168670 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O O O O N C C C C C C C C C C C C C C C C C C C 0.483486 0.328558 -0.365001 -0.346139 -0.123138 -0.312766 0.435558 -0.016603 -0.028396 -0.224893 -0.211696 0.519478 0.392049 -0.072624 -0.017293 -0.711670 -0.315903 0.355689 0.548756 -0.174085 0.054551 -0.919881 1.240991 -0.806679 0.365197 -0.077547 0.00000 -1.71951337e+00 6.53263780e-01 1.25833693e+00 4.38164059e+02 -1.55921333e+01 4.13065489e+02 -1.27246998e+01 3.94409386e+01 2.63296568e+02 -7.7101 -3.4386 -0.0012 -0.0009 -0.0007 7.6387 17.2716 26.4687 28.1780 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6842 26.3664 28.0016 39.4746 45.1710 63.6054 68.9130 84.1587 95.6181 112.7128 117.0822 118.9309 137.0380 143.6424 208.6176 209.9805 234.1200 245.9726 254.3394 265.0037 278.4171 290.7928 293.0713 333.3146 344.6060 354.6854 373.1246 432.2056 436.3279 443.8233 461.1198 463.8611 469.7655 505.5189 542.8061 557.6944 588.2532 625.4549 656.5625 683.0554 697.7740 728.5831 736.0610 756.9066 765.2068 768.5661 772.1084 811.8831 833.1149 836.3105 840.0265 857.8438 879.4449 882.1180 909.4064 915.3510 932.5661 959.3938 966.7051 976.9146 1013.1084 1047.4708 1050.6209 1062.1069 1079.3946 1096.0736 1105.2300 1119.8393 1134.0117 1150.7639 1165.8806 1171.8393 1192.8005 1221.1584 1244.6636 1247.5513 1254.5560 1264.3232 1290.8862 1304.2740 1304.3360 1318.3727 1344.7269 1361.7534 1364.2166 1379.6543 1396.3157 1398.7507 1411.2084 1426.5114 1443.4771 1453.4519 1456.3788 1471.6800 1481.3005 1483.1599 1486.9315 1500.9687 1505.5889 1604.1911 1634.9459 1664.4218 1710.9417 1711.3091 1716.1891 1798.5543 3013.2626 3013.4021 3017.8656 3024.3090 3033.3950 3059.6504 3060.2957 3060.7673 3074.9669 3076.1223 3095.4022 3103.7359 3119.2012 3179.3894 3201.3204 3214.0182 3223.9879 4.9824 5.6106 6.5661 7.5483 6.9884 5.1464 7.8591 3.9773 3.5184 4.0736 3.5548 2.7226 8.0549 8.7429 9.1939 6.2927 7.0010 7.6616 2.5677 1.4646 6.7825 1.9479 3.9257 7.0620 5.4603 6.4750 7.1759 4.8175 4.7963 3.7854 5.6754 3.3556 3.9144 3.9003 6.4974 2.8570 4.0684 6.2385 8.2229 5.9018 6.5676 5.2112 4.2313 6.5666 4.5414 4.8291 6.3817 6.1411 1.1088 1.4279 1.8364 2.3727 2.9738 2.9516 1.5216 1.5793 1.5896 2.4871 4.1750 1.3574 3.1010 5.4328 6.5827 2.5261 4.0569 2.0193 3.5401 3.2336 2.1888 1.1474 1.6067 1.5329 1.4108 1.9791 4.1898 1.8370 1.2770 3.3859 1.2182 1.1749 2.9517 1.7936 1.6862 1.4468 1.3475 1.6674 3.0262 1.4890 3.0639 1.3857 3.9747 1.1127 1.0831 1.0370 1.0948 1.0594 1.0927 2.6361 1.1083 6.4626 5.8493 7.4407 9.2525 12.9427 12.3413 12.9315 1.0708 1.0698 1.0660 1.0620 1.0351 1.0919 1.0578 1.0932 1.0961 1.1027 1.1059 1.1012 1.1090 1.0872 1.0901 1.0964 1.0923 0.0008 0.0023 0.0030 0.0069 0.0084 0.0123 0.0220 0.0166 0.0190 0.0305 0.0287 0.0227 0.0891 0.1063 0.2357 0.1635 0.2261 0.2731 0.0979 0.0606 0.3098 0.0970 0.1987 0.4623 0.3820 0.4799 0.5886 0.5302 0.5380 0.4393 0.7110 0.4254 0.5090 0.5872 1.1279 0.5235 0.8295 1.4379 2.0885 1.6224 1.8840 1.6298 1.3507 2.2165 1.5667 1.6807 2.2415 2.3850 0.4534 0.5884 0.7635 1.0288 1.3551 1.3532 0.7414 0.7796 0.8145 1.3488 2.2988 0.7633 1.8753 3.5120 4.2810 1.6790 2.7849 1.4293 2.5479 2.3892 1.6584 0.8952 1.2867 1.2403 1.1826 1.7388 3.8242 1.6845 1.1842 3.1889 1.1960 1.1776 2.9587 1.8367 1.7965 1.5807 1.4776 1.8700 3.4762 1.7164 3.5951 1.6614 4.8795 1.3849 1.3536 1.3234 1.4154 1.3731 1.4235 3.4991 1.4802 9.7988 9.2121 12.1449 15.9581 22.3322 21.4162 24.6459 5.7284 5.7237 5.7201 5.7228 5.6115 6.0227 5.8368 6.0339 6.1066 6.1480 6.2430 6.2503 6.3572 6.4751 6.5821 6.6731 6.6893 2.3669 1.2732 0.2147 0.0703 1.3933 2.0085 0.7321 0.2434 1.3387 5.4165 0.2250 4.3856 5.5039 6.7635 0.7698 4.1345 2.6343 1.9017 0.9437 0.2797 0.7820 1.1532 9.5229 9.2214 18.7337 3.2499 10.2341 15.2010 6.5329 0.8120 21.5532 7.7059 5.7967 20.1439 5.9755 5.0843 3.5705 16.1686 6.2770 16.5069 1.3386 39.3539 19.0955 13.6644 42.6324 0.5764 36.8239 62.2190 0.7683 40.9103 9.6998 1.7418 23.3427 62.2751 2.9373 3.1215 22.6683 4.0821 5.5749 1.9133 57.6826 255.0092 178.8469 27.6244 104.9220 1.1655 31.5435 58.5104 16.5328 11.0564 3.4362 7.3930 15.0189 26.2964 807.2130 31.6675 2.1024 188.2407 14.9612 4.2527 12.6954 19.4264 12.2341 0.5944 3.5008 76.6576 467.7967 81.9558 6.1109 26.1003 184.5569 1.0632 39.9899 13.6284 11.1079 3.3323 2.7279 296.0601 33.5511 20.0680 10.2253 87.9940 70.7336 1650.4694 922.4787 36.2447 7.1992 15.5388 20.5328 63.7781 18.0229 50.5833 21.4846 2.6150 73.6397 63.8070 1.8746 32.7847 53.5297 11.1950 0.8172 0.2426 1.8868 0.01 0.02 -0.01 0.02 0.07 -0.12 0.02 0.02 -0.04 -0.01 0.02 -0.05 -0.08 -0.05 0.08 -0.03 0.01 -0.04 -0.00 0.04 -0.07 0.06 -0.09 0.15 0.10 -0.07 0.14 0.07 -0.05 0.09 0.05 -0.04 0.07 0.04 -0.02 0.03 0.03 -0.01 0.02 0.02 0.01 -0.03 0.00 0.02 -0.04 -0.00 0.03 -0.07 -0.00 0.03 -0.07 0.00 0.03 -0.07 -0.00 0.03 -0.05 0.01 0.03 -0.05 0.00 0.03 -0.04 -0.01 0.02 -0.02 -0.01 0.03 -0.04 -0.04 -0.00 -0.00 -0.11 -0.08 0.13 -0.15 -0.13 0.23 0.12 -0.02 0.09 0.03 -0.06 0.09 -0.01 -0.06 0.09 0.07 -0.02 0.05 0.00 -0.11 0.16 0.10 -0.11 0.20 0.16 -0.05 0.12 0.10 -0.10 0.18 -0.01 0.03 -0.07 0.01 0.03 -0.07 0.01 0.03 -0.05 -0.03 -0.00 0.02 -0.15 -0.11 0.08 -0.05 -0.04 0.16 -0.11 -0.11 0.29 -0.21 -0.17 0.20 -0.18 -0.16 0.27 0.02 0.01 0.04 -0.05 -0.01 0.04 0.03 -0.05 0.05 -0.03 0.11 -0.16 0.01 0.03 -0.06 -0.17 -0.13 0.26 -0.01 0.05 -0.08 0.06 -0.10 0.10 0.09 -0.07 -0.00 0.07 -0.10 0.09 0.02 0.02 -0.07 0.03 -0.03 0.01 0.02 0.02 -0.06 0.02 -0.01 0.00 -0.01 0.07 -0.11 -0.00 0.05 -0.05 -0.01 0.03 -0.04 0.01 0.05 -0.03 -0.01 0.02 -0.02 0.02 0.04 -0.00 0.01 0.02 0.00 -0.02 0.00 0.00 -0.04 -0.01 0.03 -0.07 -0.05 0.09 -0.03 -0.02 0.01 0.07 0.07 -0.18 0.14 -0.14 0.07 0.03 -0.10 0.15 -0.04 0.06 -0.05 0.05 0.03 -0.16 -0.02 -0.06 0.14 0.10 -0.15 0.16 0.16 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Gaussian 16 9-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C19H17Cl2NO4)] 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 0 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8653,3.3177,.4796;-1.8856,-1.7839,1.5656;3.4069,1.8581,-1.5415;2.03,-1.23,1.5545;-4.9644,-.8212,-.6663;-4.578,-2.5801,.6847;2.3584,.5063,.0377;6.8104,-1.0243,-.5012;6.1287,-2.3564,-.1453;5.855,-.07,-1.243;4.9215,-2.1514,.7897;4.5201,-.0829,-.5804;4.1128,-.9931,.3155;3.4214,.9003,-.7976;2.7281,-.653,.7489;1.109,1.1719,.1467;-.0688,.4413,.0328;1.0694,2.5497,.3632;-1.3181,1.0681,.1385;-.1581,3.1955,.4479;-1.3314,2.4598,.3344;-2.5678,.3212,-.0323;-2.9086,-.8744,.4704;-4.2256,-1.5293,.19;-6.2854,-1.3509,-.9989;-6.9234,-.3772,-1.9613;5.7352,-.3764,-2.29;6.2516,.9498,-1.2689;5.2544,-1.9562,1.8171;4.298,-3.0496,.8386;7.1526,-.5394,.4205;7.6962,-1.2059,-1.1151;5.7862,-2.8413,-1.0669;6.846,-3.0336,.3254;-.0189,-.6191,-.1679;1.9876,3.1136,.463;-.201,4.2642,.6147;-3.3311,.8016,-.6344;-6.1534,-2.3414,-1.4392;-6.8552,-1.4506,-.0727;-7.0328,.61,-1.505;-6.3289,-.2811,-2.8735;-7.9173,-.7421,-2.2351; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/cinidon-ethyl/gaussian/oc #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 cinidon-ethyl CONF40 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 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 716 A 690 A 690 1106 716 102 102 2516.2368366397 43 43 43 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 -0.0471050905 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.307178 0.000000 6.749551 7.136480 0.000000 6.767619 3.954591 4.584453 0.000000 4.780160 3.922652 8.833081 7.349837 0.000000 6.144909 2.942551 9.402803 6.800318 2.251355 0.000000 5.948689 5.058756 2.328246 2.328725 7.475346 7.619555 0.000000 10.650561 8.970435 4.579758 5.207709 11.777675 11.555156 4.738477 0.000000 10.652584 8.214803 5.207619 4.577888 11.210877 10.741080 4.737404 1.538134 0.000000 9.512485 8.410824 3.130434 4.878707 10.860704 10.902427 3.768040 1.540728 2.550973 0.000000 9.520612 6.861030 4.878993 3.129673 10.080682 9.509722 3.768042 2.550396 1.540572 3.055379 0.000000 8.199509 6.966441 2.435259 3.474735 9.513539 9.518985 2.324205 2.477500 2.818779 1.490359 2.513324 0.000000 8.203918 6.178090 3.475099 2.434989 9.131743 8.842191 2.324478 2.818685 2.476803 2.513222 1.490122 1.340509 0.000000 6.855517 6.399536 1.212861 3.465000 8.561672 8.848771 1.408160 3.908599 4.284940 2.657453 3.752676 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2.384967 0.000000 6.006559 6.308502 10.577718 9.656638 2.389941 4.165998 9.535613 13.826319 13.325571 12.802198 12.288902 11.530242 11.285416 10.488138 10.028524 8.447609 7.185563 8.823553 6.157721 8.021073 6.677535 4.814545 4.720012 3.637778 1.510450 0.000000 9.761507 8.655838 3.312780 5.407163 10.831219 10.957515 4.195265 2.185355 2.945333 1.097519 3.646539 2.117956 3.130737 3.034997 4.284213 5.453159 6.304806 6.113217 7.598250 7.415280 8.054169 8.632711 9.087565 10.329471 12.129020 12.662851 0.000000 9.580316 9.039986 2.998575 5.526726 11.370892 11.556651 4.130469 2.190593 3.494051 1.094499 3.952750 2.130412 3.295406 2.869579 4.365279 5.338503 6.473012 5.663766 7.700301 7.005349 7.896389 8.927806 9.500647 10.864918 12.749259 13.259709 1.751629 0.000000 9.774119 7.146510 5.407663 3.315624 10.577306 9.917007 4.197278 2.943483 2.185272 3.644573 1.097518 3.129936 2.117936 4.284433 3.036787 5.455303 6.104772 6.319081 7.427122 7.596759 8.066791 8.354267 8.343822 9.628129 11.893886 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9.506737 2.650513 4.583928 9.195868 13.372394 12.920546 12.294281 11.978663 11.090449 10.941015 10.038609 9.761564 8.158101 6.939586 8.557160 6.000066 7.822872 6.540539 4.751935 4.819926 3.920052 2.158874 1.093037 12.078574 12.741982 12.608759 11.592045 13.880511 14.165104 12.513727 13.834200 6.873880 9.582275 8.389154 3.895230 2.516565 3.080500 1.778297 0.000000 7.026658 7.204965 11.639558 10.655816 3.344665 4.801540 10.597783 14.832052 14.291997 13.824254 13.265346 12.564241 12.300042 11.546834 11.055976 9.529378 8.254860 9.917025 7.242915 9.105357 7.760679 5.882124 5.694152 4.486528 2.135831 1.093562 13.657473 14.302167 13.834283 12.805674 15.303425 15.660444 13.912433 15.157809 8.165300 10.965930 9.629322 5.096885 2.510505 2.511166 1.772913 1.772848 0.000000 C19H17Cl2NO4 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 0 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9967,3.1558,-.7253;1.8523,-1.9913,-1.3294;-3.3183,2.0951,1.4085;-2.0434,-1.313,-1.3801;4.9618,-.9224,.8098;4.5181,-2.7873,-.3709;-2.3148,.5678,-.034;-6.8135,-.7614,.6352;-6.1753,-2.1423,.4078;-5.8274,.2272,1.2864;-4.9627,-2.065,-.5393;-4.494,.1091,.6313;-4.1168,-.8939,-.1741;-3.3641,1.0726,.7578;-2.722,-.6407,-.634;-1.0446,1.1797,-.202;.109,.4256,-.0171;-.9608,2.529,-.547;1.3779,.9991,-.1781;.2869,3.1242,-.6889;1.436,2.3651,-.504;2.6029,.2317,.0653;2.9048,-1.0161,-.322;4.2001,-1.6838,.022;6.2653,-1.4608,1.194;6.9348,-.4219,2.0622;-5.717,.0169,2.3579;-6.1909,1.2571,1.2154;-5.2897,-1.9567,-1.5813;-4.3685,-2.9834,-.5021;-7.1404,-.3545,-.3288;-7.7044,-.8559,1.2613;-5.8481,-2.5491,1.3717;-6.9143,-2.8373,.0011;.0251,-.6092,.2823;-1.8603,3.1102,-.7016;.3642,4.1705,-.9554;3.3816,.7418,.6214;6.1016,-2.4007,1.7251;6.831,-1.6653,.2826;7.0758,.514,1.5154;6.3442,-.2214,2.9599;7.9165,-.7912,2.3715; 0.3114465 0.0807173 0.0697506 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= 690 RedAO= T EigKep= 1.22D-06 NBF= 690 NBsUse= 686 1.00D-06 EigRej= 6.77D-07 NBFU= 686 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= 701 701 701 701 701 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2010.75010940976 -2010.75010940980 -0.000000000035 -2010.75010941 2 2.004066423988e+03 -9.762349804198e+03 3.231343256693e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323582048 LenY= 11323068676 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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1.01639 1.02390 1.02990 1.03767 1.04263 1.05733 1.06130 1.06490 1.07995 1.08343 1.09804 1.10002 1.10632 1.10869 1.11334 1.11854 1.13567 1.14791 1.15122 1.16161 1.16898 1.17637 1.18216 1.18838 1.20265 1.20585 1.21500 1.22302 1.24280 1.24422 1.24854 1.26066 1.26378 1.26958 1.27226 1.27885 1.29047 1.29565 1.30043 1.30824 1.31479 1.34114 1.35064 1.36510 1.37575 1.38520 1.38966 1.40356 1.40994 1.42922 1.43648 1.46024 1.47296 1.47869 1.49470 1.50225 1.51010 1.51289 1.51839 1.52658 1.53023 1.53512 1.54620 1.55980 1.56020 1.56331 1.56990 1.57387 1.58206 1.58246 1.59021 1.59691 1.60957 1.62285 1.62851 1.63522 1.64151 1.64788 1.65631 1.66029 1.66236 1.66644 1.67597 1.68608 1.69051 1.70096 1.70804 1.71026 1.72798 1.72970 1.73657 1.74021 1.74813 1.75632 1.76853 1.77447 1.77957 1.78136 1.78751 1.79842 1.80514 1.82640 1.82929 1.83988 1.85102 1.85885 1.87177 1.87920 1.88945 1.90715 1.91162 1.91899 1.92315 1.93688 1.94076 1.95977 1.96213 1.97365 1.98300 1.98714 1.99930 2.00320 2.01520 2.03758 2.05184 2.05569 2.06414 2.06807 2.07869 2.09449 2.10341 2.10988 2.13289 2.15093 2.16782 2.17236 2.18766 2.19973 2.20270 2.21925 2.22414 2.23099 2.23841 2.24403 2.24421 2.26427 2.28258 2.28829 2.28895 2.30685 2.32781 2.33351 2.34267 2.34831 2.35470 2.38203 2.40627 2.41015 2.41465 2.45113 2.45563 2.46539 2.46928 2.47571 2.50706 2.50902 2.51267 2.54862 2.55031 2.55429 2.55903 2.56518 2.57426 2.58372 2.58882 2.59785 2.59988 2.62084 2.64122 2.64359 2.65889 2.66132 2.66439 2.67173 2.68211 2.68428 2.70096 2.71609 2.72249 2.72647 2.73872 2.74886 2.75323 2.76619 2.77118 2.77899 2.78254 2.78616 2.80002 2.80860 2.81608 2.82736 2.83201 2.83335 2.84556 2.85415 2.86194 2.87004 2.87650 2.87792 2.89360 2.90317 2.91842 2.93074 2.93465 2.94207 2.94752 2.95489 2.95927 2.98161 2.99085 2.99661 3.00662 3.01667 3.03868 3.04877 3.07548 3.09104 3.09608 3.15304 3.16915 3.17525 3.18733 3.19588 3.21075 3.21366 3.24014 3.25954 3.28311 3.30805 3.33289 3.35272 3.35680 3.36804 3.38893 3.41182 3.42097 3.44726 3.48146 3.49920 3.53449 3.55216 3.57514 3.58457 3.58904 3.61499 3.66617 3.74052 3.74588 3.77763 3.78226 3.80106 3.82158 3.82207 3.82692 3.83947 3.85888 3.89848 3.95775 3.96534 4.02911 4.04466 4.06044 4.10654 4.13811 4.14998 4.16140 4.18927 4.23799 4.27063 4.28745 4.30837 4.44608 4.48415 4.83663 4.98960 5.02868 5.04675 5.05893 5.06904 5.08003 5.20929 5.26775 5.29116 5.36143 5.65430 5.74746 5.80389 5.85616 9.79193 9.81940 23.52013 23.65669 23.68775 23.83262 23.84177 23.84957 23.86093 23.88773 23.91544 23.93162 23.94758 23.95343 23.95890 23.97768 24.01666 24.07642 24.15636 24.18235 24.20467 25.85509 25.90516 26.19692 26.30701 26.68185 26.69768 35.57308 49.90114 49.99843 50.01247 50.06641 215.78854 215.81993 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 Cl Cl O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.483486 0.328558 -0.365001 -0.346139 -0.123138 -0.312766 0.435558 -0.352538 -0.364564 -0.621643 -0.610334 0.519478 0.392049 -0.072624 -0.017293 -0.711670 -0.493403 0.178604 0.548756 -0.360090 0.054551 -1.148581 1.240991 -0.806679 -0.002463 -0.563744 0.202063 0.194687 0.202870 0.195768 0.170112 0.165823 0.170086 0.166082 0.177500 0.177085 0.186006 0.228700 0.183357 0.184303 0.158391 0.159136 0.168670 -0.00000 -4.3706 1.6604 3.1984 5.6647 -110.4678 -177.9365 -169.6408 18.0344 15.3173 -16.2517 42.2139 -25.2548 -16.9591 18.0344 15.3173 -16.2517 -13.8648 37.4848 9.4155 -46.4650 -51.1211 83.9180 25.5739 -13.7357 -5.8015 -1.9275 -12670.0922 -3416.6253 -1003.5360 206.9682 421.8673 180.8920 -104.6847 32.8941 -12.0143 -3366.2617 -2664.6712 -757.9096 -201.4366 128.0895 -7.6834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-03-09T00:00:00.000 0 Wavefunction cinidon-ethyl CONF40 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2010.7501094 RMSD=4.704e-10 Dipole=1.7365003,0.4763004,-1.3132388 Quadrupole=30.529381,-15.6180086,-14.9113724,-13.8011251,13.0183437,12.0261175 PG=C01 [X(C19H17Cl2N1O4)] 0 -2.8653081898 3.3177335179 0.4796375994 0 -1.8855906516 -1.7839367361 1.5655717408 0 3.4069334008 1.8581315024 -1.5414973131 0 2.0299902718 -1.2299552073 1.5544604882 0 -4.9643689212 -0.8211805575 -0.6663388587 0 -4.5779579847 -2.5801189432 0.6847431919 0 2.3584074991 0.5062629641 0.0376710094 0 6.8103962448 -1.0242922692 -0.5011798695 0 6.1286666183 -2.35637035 -0.1452748523 0 5.8549678859 -0.0699878507 -1.2430033351 0 4.9215157485 -2.1513883048 0.7896749624 0 4.520089627 -0.0828928447 -0.5803554716 0 4.1128062228 -0.9930964575 0.3155313612 0 3.4214190147 0.9003178234 -0.7975791293 0 2.7280568444 -0.6529841246 0.7488693204 0 1.1089832362 1.1719183799 0.1466580359 0 -0.068760633 0.4413402067 0.0328176196 0 1.0694365237 2.5496560269 0.3632401414 0 -1.3180753054 1.0681249825 0.1384818396 0 -0.1581007557 3.1955317356 0.4478834429 0 -1.3314099933 2.4598482649 0.3344446846 0 -2.5677861001 0.3211561447 -0.0323388337 0 -2.9086272696 -0.8743738881 0.4703672332 0 -4.2256214025 -1.5293381321 0.1899800466 0 -6.2854478599 -1.3509400029 -0.9988676906 0 -6.9233691875 -0.3772009783 -1.9613366158 0 5.7352148316 -0.3764354331 -2.2900458754 0 6.2515899667 0.9497899131 -1.2689245006 0 5.2544129804 -1.9562294537 1.8171172501 0 4.2980181947 -3.0495724745 0.838644417 0 7.1526362952 -0.5393866829 0.4204989366 0 7.6962047307 -1.2058912237 -1.1151307319 0 5.7861952124 -2.8412588642 -1.0668812672 0 6.8459573089 -3.0335530327 0.3253551865 0 -0.0189081903 -0.6191428857 -0.167932963 0 1.9875908663 3.1135613629 0.4630136949 0 -0.201032476 4.2641527625 0.614732691 0 -3.3310522878 0.8015521647 -0.6343993501 0 -6.1534109644 -2.3414472139 -1.4391784958 0 -6.8552399669 -1.4505839875 -0.0726702744 0 -7.0328235414 0.6099678827 -1.5050274851 0 -6.3288809877 -0.2811151464 -2.8735215953 0 -7.9172524767 -0.7420694729 -2.2350973956 Gaussian 16 9-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C19H17Cl2NO4)] 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 0 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8653,3.3177,.4796;-1.8856,-1.7839,1.5656;3.4069,1.8581,-1.5415;2.03,-1.23,1.5545;-4.9644,-.8212,-.6663;-4.578,-2.5801,.6847;2.3584,.5063,.0377;6.8104,-1.0243,-.5012;6.1287,-2.3564,-.1453;5.855,-.07,-1.243;4.9215,-2.1514,.7897;4.5201,-.0829,-.5804;4.1128,-.9931,.3155;3.4214,.9003,-.7976;2.7281,-.653,.7489;1.109,1.1719,.1467;-.0688,.4413,.0328;1.0694,2.5497,.3632;-1.3181,1.0681,.1385;-.1581,3.1955,.4479;-1.3314,2.4598,.3344;-2.5678,.3212,-.0323;-2.9086,-.8744,.4704;-4.2256,-1.5293,.19;-6.2854,-1.3509,-.9989;-6.9234,-.3772,-1.9613;5.7352,-.3764,-2.29;6.2516,.9498,-1.2689;5.2544,-1.9562,1.8171;4.298,-3.0496,.8386;7.1526,-.5394,.4205;7.6962,-1.2059,-1.1151;5.7862,-2.8413,-1.0669;6.846,-3.0336,.3254;-.0189,-.6191,-.1679;1.9876,3.1136,.463;-.201,4.2642,.6147;-3.3311,.8016,-.6344;-6.1534,-2.3414,-1.4392;-6.8552,-1.4506,-.0727;-7.0328,.61,-1.505;-6.3289,-.2811,-2.8735;-7.9173,-.7421,-2.2351; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/cinidon-ethyl/gaussian/oc #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 cinidon-ethyl CONF40 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 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 716 A 690 A 690 1106 716 102 102 2516.2368366397 43 43 43 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 -0.0471050905 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.307178 0.000000 6.749551 7.136480 0.000000 6.767619 3.954591 4.584453 0.000000 4.780160 3.922652 8.833081 7.349837 0.000000 6.144909 2.942551 9.402803 6.800318 2.251355 0.000000 5.948689 5.058756 2.328246 2.328725 7.475346 7.619555 0.000000 10.650561 8.970435 4.579758 5.207709 11.777675 11.555156 4.738477 0.000000 10.652584 8.214803 5.207619 4.577888 11.210877 10.741080 4.737404 1.538134 0.000000 9.512485 8.410824 3.130434 4.878707 10.860704 10.902427 3.768040 1.540728 2.550973 0.000000 9.520612 6.861030 4.878993 3.129673 10.080682 9.509722 3.768042 2.550396 1.540572 3.055379 0.000000 8.199509 6.966441 2.435259 3.474735 9.513539 9.518985 2.324205 2.477500 2.818779 1.490359 2.513324 0.000000 8.203918 6.178090 3.475099 2.434989 9.131743 8.842191 2.324478 2.818685 2.476803 2.513222 1.490122 1.340509 0.000000 6.855517 6.399536 1.212861 3.465000 8.561672 8.848771 1.408160 3.908599 4.284940 2.657453 3.752676 1.490291 2.302618 0.000000 6.864752 4.819938 3.465884 1.212093 7.823332 7.556177 1.409361 4.285556 3.907066 3.753001 2.656716 2.302873 1.490298 2.298913 0.000000 4.528840 4.440481 2.932803 2.932432 6.443525 6.834371 1.419872 6.144033 6.142578 5.098810 5.098357 3.706582 3.706583 2.512511 2.512832 0.000000 4.036578 3.256081 4.070161 3.084377 5.103896 5.466908 2.428041 7.053796 6.801985 6.081097 5.674322 4.659222 4.429790 3.616846 3.087469 1.390606 0.000000 4.010699 5.381246 3.093561 4.077638 6.987802 7.636165 2.437806 6.817547 7.065656 5.687166 6.092633 4.441587 4.670703 3.098329 3.627208 1.395218 2.418609 0.000000 2.751555 3.239277 5.076628 4.300664 4.184814 4.922898 3.720535 8.417804 8.201320 7.392993 7.051370 5.993808 5.811579 4.833961 4.439141 2.429291 1.401717 2.818805 0.000000 2.710150 5.387815 4.296015 5.059367 6.362050 7.276633 3.705841 8.201682 8.408264 7.048384 7.383013 5.804378 5.983542 4.430818 4.819914 2.406502 2.786724 1.389665 2.442771 0.000000 1.763489 4.453370 5.131581 5.138297 4.996510 6.005335 4.185609 8.895308 8.892628 7.780260 7.782661 6.445342 6.446912 5.128645 5.132323 2.765781 2.399924 2.402698 1.405515 1.389515 0.000000 3.054524 2.729492 6.351152 5.105235 2.729560 3.601721 4.930167 9.485797 9.100011 8.518303 7.929617 7.120503 6.817521 6.065608 5.441065 3.778157 2.502762 4.283933 1.465919 3.781433 2.497431 0.000000 4.192341 1.753106 7.169414 5.068692 2.349682 2.396286 5.462146 9.768613 9.178671 8.965672 7.940017 7.544289 7.024144 6.695275 5.647901 4.520320 3.160284 5.249805 2.532450 4.912233 3.690952 1.340962 0.000000 5.042664 2.726319 8.528122 6.409689 1.334360 1.213702 6.893207 11.069167 10.392673 10.285982 9.187856 8.897926 8.356596 8.084289 7.030931 5.979688 4.603017 6.686243 3.899140 6.239842 4.930612 2.494428 1.497354 0.000000 5.973261 5.111025 10.224228 8.699462 1.461667 2.694615 8.901677 13.109368 12.483980 12.210247 11.376978 10.887733 10.487106 9.966541 9.207877 7.896496 6.551629 8.435894 5.640942 7.765815 6.390800 4.189402 3.713312 2.384967 0.000000 6.006559 6.308502 10.577718 9.656638 2.389941 4.165998 9.535613 13.826319 13.325571 12.802198 12.288902 11.530242 11.285416 10.488138 10.028524 8.447609 7.185563 8.823553 6.157721 8.021073 6.677535 4.814545 4.720012 3.637778 1.510450 0.000000 9.761507 8.655838 3.312780 5.407163 10.831219 10.957515 4.195265 2.185355 2.945333 1.097519 3.646539 2.117956 3.130737 3.034997 4.284213 5.453159 6.304806 6.113217 7.598250 7.415280 8.054169 8.632711 9.087565 10.329471 12.129020 12.662851 0.000000 9.580316 9.039986 2.998575 5.526726 11.370892 11.556651 4.130469 2.190593 3.494051 1.094499 3.952750 2.130412 3.295406 2.869579 4.365279 5.338503 6.473012 5.663766 7.700301 7.005349 7.896389 8.927806 9.500647 10.864918 12.749259 13.259709 1.751629 0.000000 9.774119 7.146510 5.407663 3.315624 10.577306 9.917007 4.197278 2.943483 2.185272 3.644573 1.097518 3.129936 2.117936 4.284433 3.036787 5.455303 6.104772 6.319081 7.427122 7.596759 8.066791 8.354267 8.343822 9.628129 11.893886 12.847896 4.426704 4.354649 0.000000 9.590866 6.353525 5.526723 2.994553 9.644818 8.889715 4.128876 3.494128 2.190867 3.954146 1.094478 3.296068 2.130034 4.364320 2.866439 5.335707 5.648414 6.480826 6.999012 7.681863 7.892933 7.698032 7.536767 8.682414 10.875273 11.870173 4.358887 4.924753 1.751428 0.000000 10.734993 9.195088 4.860845 5.291905 12.168913 11.909713 4.921846 1.096245 2.161028 2.161370 2.777182 2.853138 3.075295 4.180723 4.438202 6.287233 7.297993 6.822813 8.626505 8.209582 8.998992 9.768941 10.066962 11.423567 13.537183 14.277023 3.063118 2.425630 2.749771 3.824228 0.000000 11.599656 9.966499 5.288466 6.263648 12.674366 12.481311 5.722980 1.092964 2.172878 2.167206 3.495876 3.410985 3.864301 4.776060 5.335044 7.116008 8.020339 7.759109 9.380828 9.138143 9.850723 10.433303 10.727822 11.997411 13.982888 14.667472 2.431852 2.599524 3.888886 4.331751 1.760072 0.000000 10.731888 8.179489 5.288707 4.855595 10.946039 10.514374 4.916876 2.161105 1.096249 2.777713 2.161109 3.073811 2.850789 4.434421 4.175848 6.281288 6.801860 7.304452 8.197978 8.606510 8.984751 8.992227 9.046088 10.175328 12.163480 12.977082 2.752106 3.824848 3.063253 2.426745 3.062365 2.514934 0.000000 11.604797 8.907278 6.264232 5.287457 12.056610 11.438558 5.722863 2.172914 1.092966 3.496359 2.167322 3.864760 3.410817 5.335146 4.775309 7.115532 7.744274 8.033794 9.138387 9.374078 9.851237 10.000029 9.991747 11.174115 13.304832 14.208431 3.890289 4.331515 2.432898 2.599176 2.514751 2.477553 1.760226 0.000000 4.901055 2.801122 4.445217 2.745490 4.974617 5.035615 2.638265 6.849423 6.388360 5.996646 5.260473 4.589135 4.176678 3.813275 2.896116 2.139861 1.080468 3.392333 2.151418 3.866568 3.384558 2.720170 2.970361 4.318911 6.363607 7.137676 6.137768 6.556896 5.791040 5.055298 7.196087 7.795154 6.280536 7.293770 0.000000 4.857221 6.340557 2.758388 4.478749 8.067675 8.693307 2.667663 6.427360 6.887574 5.291700 6.036085 4.209452 4.626330 2.922910 3.849269 2.154532 3.399179 1.082105 3.900841 2.147310 3.385209 5.366038 6.314795 7.761126 9.513782 9.872594 5.814129 5.085588 6.181303 6.592677 6.326415 7.330517 7.227023 7.836433 4.284532 0.000000 2.830605 6.349899 4.843107 6.003813 7.084570 8.124434 4.583172 8.852855 9.190975 7.675357 8.211594 6.527943 6.807158 5.141222 5.725015 3.390745 3.869111 2.148683 3.418946 1.082420 2.147517 4.644077 5.810023 7.066984 8.435229 8.565519 8.075384 7.494632 8.360668 8.589655 8.785679 9.761156 9.442542 10.148907 4.948971 2.477287 0.000000 2.790907 3.689713 6.880381 6.136685 2.302608 3.838048 5.736622 10.305359 9.984889 9.247321 8.879906 7.900987 7.715838 6.755165 6.382939 4.523399 3.349250 4.838952 2.172667 4.119478 2.772575 1.084358 2.051263 2.629240 3.673488 4.006864 9.291180 9.604771 9.344812 8.672009 10.621613 11.218794 9.827579 10.917907 3.634042 5.902344 4.831869 0.000000 6.820543 5.249155 10.442563 8.784381 2.079017 2.655195 9.096241 13.064266 12.350054 12.222896 11.298580 10.943594 10.502013 10.129070 9.301555 8.221982 6.850814 8.907364 6.123289 8.376329 7.032060 4.682452 4.040704 2.651424 1.091976 2.173419 12.079928 12.835314 11.869722 10.720181 13.555689 13.899869 11.955861 13.136825 6.497270 9.982553 9.125969 4.300212 0.000000 6.241911 5.243317 10.881969 9.035682 2.079419 2.652459 9.419805 13.678997 13.015666 12.838423 11.829063 11.468498 10.984445 10.567022 9.651460 8.387757 7.046049 8.887769 6.086762 8.167560 6.780112 4.639283 4.025253 2.643876 1.091986 2.173443 12.829267 13.378408 12.266649 11.304089 14.046142 14.590790 12.756501 13.798080 6.887365 9.965643 8.798251 4.219900 1.775823 0.000000 5.351549 6.453942 10.514170 9.740656 2.651431 4.582370 9.517662 13.975452 13.559975 12.908376 12.481866 11.610550 11.406547 10.482174 10.097024 8.326636 7.133833 8.538116 5.964007 7.600054 6.269915 4.710497 4.807749 3.915363 2.158687 1.093024 12.830123 13.290856 12.984537 12.135609 14.361613 14.845661 13.282702 14.465341 7.245243 9.566036 8.032423 3.807599 3.080350 2.515762 0.000000 6.015956 6.458084 10.056677 9.506737 2.650513 4.583928 9.195868 13.372394 12.920546 12.294281 11.978663 11.090449 10.941015 10.038609 9.761564 8.158101 6.939586 8.557160 6.000066 7.822872 6.540539 4.751935 4.819926 3.920052 2.158874 1.093037 12.078574 12.741982 12.608759 11.592045 13.880511 14.165104 12.513727 13.834200 6.873880 9.582275 8.389154 3.895230 2.516565 3.080500 1.778297 0.000000 7.026658 7.204965 11.639558 10.655816 3.344665 4.801540 10.597783 14.832052 14.291997 13.824254 13.265346 12.564241 12.300042 11.546834 11.055976 9.529378 8.254860 9.917025 7.242915 9.105357 7.760679 5.882124 5.694152 4.486528 2.135831 1.093562 13.657473 14.302167 13.834283 12.805674 15.303425 15.660444 13.912433 15.157809 8.165300 10.965930 9.629322 5.096885 2.510505 2.511166 1.772913 1.772848 0.000000 C19H17Cl2NO4 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 0 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9967,3.1558,-.7253;1.8523,-1.9913,-1.3294;-3.3183,2.0951,1.4085;-2.0434,-1.313,-1.3801;4.9618,-.9224,.8098;4.5181,-2.7873,-.3709;-2.3148,.5678,-.034;-6.8135,-.7614,.6352;-6.1753,-2.1423,.4078;-5.8274,.2272,1.2864;-4.9627,-2.065,-.5393;-4.494,.1091,.6313;-4.1168,-.8939,-.1741;-3.3641,1.0726,.7578;-2.722,-.6407,-.634;-1.0446,1.1797,-.202;.109,.4256,-.0171;-.9608,2.529,-.547;1.3779,.9991,-.1781;.2869,3.1242,-.6889;1.436,2.3651,-.504;2.6029,.2317,.0653;2.9048,-1.0161,-.322;4.2001,-1.6838,.022;6.2653,-1.4608,1.194;6.9348,-.4219,2.0622;-5.717,.0169,2.3579;-6.1909,1.2571,1.2154;-5.2897,-1.9567,-1.5813;-4.3685,-2.9834,-.5021;-7.1404,-.3545,-.3288;-7.7044,-.8559,1.2613;-5.8481,-2.5491,1.3717;-6.9143,-2.8373,.0011;.0251,-.6092,.2823;-1.8603,3.1102,-.7016;.3642,4.1705,-.9554;3.3816,.7418,.6214;6.1016,-2.4007,1.7251;6.831,-1.6653,.2826;7.0758,.514,1.5154;6.3442,-.2214,2.9599;7.9165,-.7912,2.3715; 0.3114465 0.0807173 0.0697506 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= 690 RedAO= T EigKep= 1.22D-06 NBF= 690 NBsUse= 686 1.00D-06 EigRej= 6.77D-07 NBFU= 686 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= 701 701 701 701 701 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2010.75010940975 -2010.75010941 1 2.004066424061e+03 -9.762349804355e+03 3.231343256777e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323582048 LenY= 11323068676 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.2605 380.26 0.0009 0.000 101 103 -0.16317 102 103 0.67814 -2010.63028778 2 Singlet-A 3.7665 329.17 0.0009 0.000 99 103 -0.41349 100 103 -0.17868 101 103 0.51574 102 103 0.13491 3 Singlet-A 3.7765 328.31 0.0011 0.000 99 103 0.48338 100 103 0.23216 101 103 0.44153 4 Singlet-A 3.8863 319.03 0.1186 0.000 101 104 -0.12985 102 104 0.68062 5 Singlet-A 4.2514 291.63 0.4228 0.000 101 104 0.67726 102 104 0.13970 6 Singlet-A 4.3020 288.20 0.0712 0.000 95 103 0.11462 96 103 0.21121 99 103 -0.26198 100 103 0.57844 7 Singlet-A 4.4430 279.05 0.0093 0.000 90 103 0.10081 96 103 0.61665 98 103 0.14751 100 103 -0.20931 8 Singlet-A 4.7369 261.74 0.0061 0.000 97 104 0.52751 97 106 -0.11311 98 104 0.38310 100 104 0.19180 9 Singlet-A 4.8121 257.65 0.0166 0.000 97 104 -0.19928 100 104 0.60962 102 105 0.23486 10 Singlet-A 4.9602 249.96 0.0184 0.000 96 103 -0.20321 97 103 -0.18244 98 103 0.63334 PT17785.200S Thu Mar 9 11:54:16 2023 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0.36477 0.36864 0.37130 0.37333 0.38208 0.38854 0.39332 0.39792 0.39920 0.40330 0.41144 0.41492 0.42025 0.42732 0.43015 0.43519 0.44539 0.45267 0.45667 0.46034 0.47122 0.47272 0.47694 0.48209 0.49022 0.49753 0.50425 0.51175 0.51517 0.51915 0.52213 0.52786 0.53139 0.54371 0.54890 0.55871 0.55954 0.56503 0.56740 0.57244 0.58042 0.58546 0.58822 0.59698 0.60145 0.60457 0.61015 0.61216 0.62147 0.62798 0.63223 0.63253 0.63713 0.64094 0.64759 0.65159 0.65447 0.65991 0.66186 0.66488 0.66747 0.67069 0.67851 0.68274 0.68644 0.68975 0.69499 0.69721 0.70268 0.70828 0.71190 0.71498 0.71971 0.72240 0.72682 0.73212 0.73675 0.73931 0.74554 0.74733 0.75576 0.76392 0.76482 0.76898 0.77511 0.78228 0.78574 0.78916 0.81083 0.82110 0.82528 0.83399 0.83536 0.84562 0.85368 0.86244 0.87703 0.87773 0.88087 0.88551 0.89041 0.90197 0.90624 0.91003 0.91512 0.92231 0.92611 0.92917 0.93194 0.93624 0.94176 0.95080 0.95463 0.95584 0.95923 0.96449 0.97369 0.98236 0.99841 1.01245 1.01639 1.02390 1.02990 1.03767 1.04263 1.05733 1.06130 1.06490 1.07995 1.08343 1.09804 1.10002 1.10632 1.10869 1.11334 1.11854 1.13567 1.14791 1.15122 1.16161 1.16898 1.17637 1.18216 1.18838 1.20265 1.20585 1.21500 1.22302 1.24280 1.24422 1.24854 1.26066 1.26378 1.26958 1.27226 1.27885 1.29047 1.29565 1.30043 1.30824 1.31479 1.34114 1.35064 1.36510 1.37575 1.38520 1.38966 1.40356 1.40994 1.42922 1.43648 1.46024 1.47296 1.47869 1.49470 1.50225 1.51010 1.51289 1.51839 1.52658 1.53023 1.53512 1.54620 1.55980 1.56020 1.56331 1.56990 1.57387 1.58206 1.58246 1.59021 1.59691 1.60957 1.62285 1.62851 1.63522 1.64151 1.64788 1.65631 1.66029 1.66236 1.66644 1.67597 1.68608 1.69051 1.70096 1.70804 1.71026 1.72798 1.72970 1.73657 1.74021 1.74813 1.75632 1.76853 1.77447 1.77957 1.78136 1.78751 1.79842 1.80514 1.82640 1.82929 1.83988 1.85102 1.85885 1.87177 1.87920 1.88945 1.90715 1.91162 1.91899 1.92315 1.93688 1.94076 1.95977 1.96213 1.97365 1.98300 1.98714 1.99930 2.00320 2.01520 2.03758 2.05184 2.05569 2.06414 2.06807 2.07869 2.09449 2.10341 2.10988 2.13289 2.15093 2.16782 2.17236 2.18766 2.19973 2.20270 2.21925 2.22414 2.23099 2.23841 2.24403 2.24421 2.26427 2.28258 2.28829 2.28895 2.30685 2.32781 2.33351 2.34267 2.34831 2.35470 2.38203 2.40627 2.41015 2.41465 2.45113 2.45563 2.46539 2.46928 2.47571 2.50706 2.50902 2.51267 2.54862 2.55031 2.55429 2.55903 2.56518 2.57426 2.58372 2.58882 2.59785 2.59988 2.62084 2.64122 2.64359 2.65889 2.66132 2.66439 2.67173 2.68211 2.68428 2.70096 2.71609 2.72249 2.72647 2.73872 2.74886 2.75323 2.76619 2.77118 2.77899 2.78254 2.78616 2.80002 2.80860 2.81608 2.82736 2.83201 2.83335 2.84556 2.85415 2.86194 2.87004 2.87650 2.87792 2.89360 2.90317 2.91842 2.93074 2.93465 2.94207 2.94752 2.95489 2.95927 2.98161 2.99085 2.99661 3.00662 3.01667 3.03868 3.04877 3.07548 3.09104 3.09608 3.15304 3.16915 3.17525 3.18733 3.19588 3.21075 3.21366 3.24014 3.25954 3.28311 3.30805 3.33289 3.35272 3.35680 3.36804 3.38893 3.41182 3.42097 3.44726 3.48146 3.49920 3.53449 3.55216 3.57514 3.58457 3.58904 3.61499 3.66617 3.74052 3.74588 3.77763 3.78226 3.80106 3.82158 3.82207 3.82692 3.83947 3.85888 3.89848 3.95775 3.96534 4.02911 4.04466 4.06044 4.10654 4.13811 4.14998 4.16140 4.18927 4.23799 4.27063 4.28745 4.30837 4.44608 4.48415 4.83663 4.98960 5.02868 5.04675 5.05893 5.06904 5.08003 5.20929 5.26775 5.29116 5.36143 5.65430 5.74746 5.80389 5.85616 9.79193 9.81940 23.52013 23.65669 23.68775 23.83262 23.84177 23.84957 23.86093 23.88773 23.91544 23.93162 23.94758 23.95343 23.95890 23.97768 24.01666 24.07642 24.15636 24.18235 24.20467 25.85509 25.90516 26.19692 26.30701 26.68185 26.69768 35.57308 49.90114 49.99843 50.01247 50.06641 215.78854 215.81993 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 Cl Cl O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.483486 0.328558 -0.365001 -0.346139 -0.123138 -0.312766 0.435558 -0.352538 -0.364564 -0.621643 -0.610334 0.519478 0.392049 -0.072624 -0.017293 -0.711670 -0.493403 0.178604 0.548756 -0.360090 0.054551 -1.148581 1.240991 -0.806679 -0.002463 -0.563744 0.202063 0.194687 0.202870 0.195768 0.170112 0.165823 0.170086 0.166082 0.177500 0.177085 0.186006 0.228700 0.183357 0.184303 0.158391 0.159136 0.168670 -0.00000 -4.3706 1.6604 3.1984 5.6647 -110.4678 -177.9365 -169.6408 18.0345 15.3173 -16.2517 42.2139 -25.2548 -16.9591 18.0345 15.3173 -16.2517 -13.8647 37.4848 9.4155 -46.4650 -51.1211 83.9180 25.5739 -13.7357 -5.8015 -1.9275 -12670.0923 -3416.6253 -1003.5360 206.9682 421.8673 180.8920 -104.6847 32.8941 -12.0143 -3366.2617 -2664.6712 -757.9096 -201.4366 128.0895 -7.6834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-03-09T00:00:00.000 0 Electronic spectrum cinidon-ethyl CONF40 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2010.7501094 RMSD=4.866e-09 PG=C01 [X(C19H17Cl2N1O4)] 0 -2.8653081898 3.3177335179 0.4796375994 0 -1.8855906516 -1.7839367361 1.5655717408 0 3.4069334008 1.8581315024 -1.5414973131 0 2.0299902718 -1.2299552073 1.5544604882 0 -4.9643689212 -0.8211805575 -0.6663388587 0 -4.5779579847 -2.5801189432 0.6847431919 0 2.3584074991 0.5062629641 0.0376710094 0 6.8103962448 -1.0242922692 -0.5011798695 0 6.1286666183 -2.35637035 -0.1452748523 0 5.8549678859 -0.0699878507 -1.2430033351 0 4.9215157485 -2.1513883048 0.7896749624 0 4.520089627 -0.0828928447 -0.5803554716 0 4.1128062228 -0.9930964575 0.3155313612 0 3.4214190147 0.9003178234 -0.7975791293 0 2.7280568444 -0.6529841246 0.7488693204 0 1.1089832362 1.1719183799 0.1466580359 0 -0.068760633 0.4413402067 0.0328176196 0 1.0694365237 2.5496560269 0.3632401414 0 -1.3180753054 1.0681249825 0.1384818396 0 -0.1581007557 3.1955317356 0.4478834429 0 -1.3314099933 2.4598482649 0.3344446846 0 -2.5677861001 0.3211561447 -0.0323388337 0 -2.9086272696 -0.8743738881 0.4703672332 0 -4.2256214025 -1.5293381321 0.1899800466 0 -6.2854478599 -1.3509400029 -0.9988676906 0 -6.9233691875 -0.3772009783 -1.9613366158 0 5.7352148316 -0.3764354331 -2.2900458754 0 6.2515899667 0.9497899131 -1.2689245006 0 5.2544129804 -1.9562294537 1.8171172501 0 4.2980181947 -3.0495724745 0.838644417 0 7.1526362952 -0.5393866829 0.4204989366 0 7.6962047307 -1.2058912237 -1.1151307319 0 5.7861952124 -2.8412588642 -1.0668812672 0 6.8459573089 -3.0335530327 0.3253551865 0 -0.0189081903 -0.6191428857 -0.167932963 0 1.9875908663 3.1135613629 0.4630136949 0 -0.201032476 4.2641527625 0.614732691 0 -3.3310522878 0.8015521647 -0.6343993501 0 -6.1534109644 -2.3414472139 -1.4391784958 0 -6.8552399669 -1.4505839875 -0.0726702744 0 -7.0328235414 0.6099678827 -1.5050274851 0 -6.3288809877 -0.2811151464 -2.8735215953 0 -7.9172524767 -0.7420694729 -2.2350973956 Gaussian 16 9-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C19H17Cl2NO4)] 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 0 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8653,3.3177,.4796;-1.8856,-1.7839,1.5656;3.4069,1.8581,-1.5415;2.03,-1.23,1.5545;-4.9644,-.8212,-.6663;-4.578,-2.5801,.6847;2.3584,.5063,.0377;6.8104,-1.0243,-.5012;6.1287,-2.3564,-.1453;5.855,-.07,-1.243;4.9215,-2.1514,.7897;4.5201,-.0829,-.5804;4.1128,-.9931,.3155;3.4214,.9003,-.7976;2.7281,-.653,.7489;1.109,1.1719,.1467;-.0688,.4413,.0328;1.0694,2.5497,.3632;-1.3181,1.0681,.1385;-.1581,3.1955,.4479;-1.3314,2.4598,.3344;-2.5678,.3212,-.0323;-2.9086,-.8744,.4704;-4.2256,-1.5293,.19;-6.2854,-1.3509,-.9989;-6.9234,-.3772,-1.9613;5.7352,-.3764,-2.29;6.2516,.9498,-1.2689;5.2544,-1.9562,1.8171;4.298,-3.0496,.8386;7.1526,-.5394,.4205;7.6962,-1.2059,-1.1151;5.7862,-2.8413,-1.0669;6.846,-3.0336,.3254;-.0189,-.6191,-.1679;1.9876,3.1136,.463;-.201,4.2642,.6147;-3.3311,.8016,-.6344;-6.1534,-2.3414,-1.4392;-6.8552,-1.4506,-.0727;-7.0328,.61,-1.505;-6.3289,-.2811,-2.8735;-7.9173,-.7421,-2.2351; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/cinidon-ethyl/gaussian/oc #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 cinidon-ethyl CONF40 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 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1339 A 1183 A 1183 1729 1339 102 102 2516.2368366397 43 43 43 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 -0.0471050905 PCM SMD-Coulomb. 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0.3114465 0.0807173 0.0697506 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= 1183 RedAO= T EigKep= 1.19D-06 NBF= 1183 NBsUse= 1177 1.00D-06 EigRej= 8.48D-07 NBFU= 1177 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= 1292 1292 1292 1292 1292 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2010.75451092741 -2010.83342519811 -0.078914270695 -2010.83332603522 0.000099162891 -2010.83386510102 -0.000539065805 -2010.83394360778 -0.000078506762 -2010.83394735194 -0.000003744156 -2010.83394839015 -0.000001038207 -2010.83394842882 -0.000000038679 -2010.83394843630 -0.000000007474 -2010.83394843664 -0.000000000342 -2010.83394843658 0.000000000061 -2010.83394843663 -0.000000000051 -2010.83394844 12 2.003696570204e+03 -9.762519352622e+03 3.231798819874e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321012208 LenY= 11319217948 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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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 Cl Cl O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.382583 -0.545448 -0.834569 -0.818117 -0.563160 -0.770631 -0.828207 -0.367482 -0.368047 0.118552 0.098240 -0.012145 -0.075161 0.618803 0.611891 0.534664 -0.555441 -0.051674 0.684308 -0.176438 0.321851 -0.180081 0.742621 0.292609 0.178040 -0.508244 0.181333 0.155298 0.181799 0.155193 0.177269 0.139056 0.176974 0.139422 0.170202 0.163629 0.164543 0.217361 0.168425 0.167532 0.158790 0.159454 0.159570 -0.00000 -4.4021 1.6696 3.1877 5.6857 -110.7067 -177.5983 -168.9259 18.1973 15.1992 -16.0450 41.7036 -25.1880 -16.5156 18.1973 15.1992 -16.0450 -17.3000 36.6612 9.0445 -46.1708 -49.3752 82.8367 25.9519 -13.5059 -5.6193 -1.0952 -12686.6338 -3409.0761 -1000.4162 215.9208 418.8632 177.5599 -101.7084 32.1321 -12.0168 -3364.3556 -2659.1798 -755.6573 -198.1265 124.9136 -7.7354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-03-09T00:00:00.000 0 Single Point cinidon-ethyl CONF40 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2010.8339484 RMSD=3.234e-09 Dipole=1.7490194,0.4798673,-1.3093956 Quadrupole=30.1421738,-15.5867519,-14.5554219,-13.9166348,12.937934,11.9038081 PG=C01 [X(C19H17Cl2N1O4)] 0 -2.8653081898 3.3177335179 0.4796375994 0 -1.8855906516 -1.7839367361 1.5655717408 0 3.4069334008 1.8581315024 -1.5414973131 0 2.0299902718 -1.2299552073 1.5544604882 0 -4.9643689212 -0.8211805575 -0.6663388587 0 -4.5779579847 -2.5801189432 0.6847431919 0 2.3584074991 0.5062629641 0.0376710094 0 6.8103962448 -1.0242922692 -0.5011798695 0 6.1286666183 -2.35637035 -0.1452748523 0 5.8549678859 -0.0699878507 -1.2430033351 0 4.9215157485 -2.1513883048 0.7896749624 0 4.520089627 -0.0828928447 -0.5803554716 0 4.1128062228 -0.9930964575 0.3155313612 0 3.4214190147 0.9003178234 -0.7975791293 0 2.7280568444 -0.6529841246 0.7488693204 0 1.1089832362 1.1719183799 0.1466580359 0 -0.068760633 0.4413402067 0.0328176196 0 1.0694365237 2.5496560269 0.3632401414 0 -1.3180753054 1.0681249825 0.1384818396 0 -0.1581007557 3.1955317356 0.4478834429 0 -1.3314099933 2.4598482649 0.3344446846 0 -2.5677861001 0.3211561447 -0.0323388337 0 -2.9086272696 -0.8743738881 0.4703672332 0 -4.2256214025 -1.5293381321 0.1899800466 0 -6.2854478599 -1.3509400029 -0.9988676906 0 -6.9233691875 -0.3772009783 -1.9613366158 0 5.7352148316 -0.3764354331 -2.2900458754 0 6.2515899667 0.9497899131 -1.2689245006 0 5.2544129804 -1.9562294537 1.8171172501 0 4.2980181947 -3.0495724745 0.838644417 0 7.1526362952 -0.5393866829 0.4204989366 0 7.6962047307 -1.2058912237 -1.1151307319 0 5.7861952124 -2.8412588642 -1.0668812672 0 6.8459573089 -3.0335530327 0.3253551865 0 -0.0189081903 -0.6191428857 -0.167932963 0 1.9875908663 3.1135613629 0.4630136949 0 -0.201032476 4.2641527625 0.614732691 0 -3.3310522878 0.8015521647 -0.6343993501 0 -6.1534109644 -2.3414472139 -1.4391784958 0 -6.8552399669 -1.4505839875 -0.0726702744 0 -7.0328235414 0.6099678827 -1.5050274851 0 -6.3288809877 -0.2811151464 -2.8735215953 0 -7.9172524767 -0.7420694729 -2.2350973956