Gaussian 16 GINC-BELVIS18 APULGAR Optimization benzovindiflupyr CONF5 octanol EM64L-G16RevC.01 24-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 102 102 678 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C18H15Cl2F2N3O)] C1[X(C18H15Cl2F2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 383.11490639999977 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;6;7;8;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0Cl0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6683,-2.8445,.0877;-5.1652,-1.3851,.2382;2.2847,-1.1889,2.4798;3.23,.7654,2.6557;1.3924,.5282,-1.7572;1.1899,1.0419,.4381;5.0521,-1.091,-.8099;4.9651,-1.1356,.5113;-1.4532,-.0406,-1.041;-3.414,1.1108,-.9183;-1.7073,.4117,-2.5056;-3.0412,1.1963,-2.421;-2.8841,-.2681,-.6135;-1.175,1.2098,-.2374;-2.3833,1.9151,-.1648;-.0447,1.7114,.3878;-2.4958,3.1103,.5122;-3.4874,-1.3473,-.16;-.1591,2.9182,1.0885;-1.3599,3.6033,1.1517;1.8362,.4968,-.6212;3.1319,-.1504,-.3485;3.8156,-.5722,.8174;3.9838,-.5191,-1.3703;3.4502,-.5273,2.254;6.2053,-1.6349,-1.4924;-.7606,-.8678,-.9247;-4.4528,1.3261,-.6823;-1.8066,-.4628,-3.1497;-.8816,1.0097,-2.8829;-2.9496,2.2319,-2.7485;-3.8178,.7271,-3.026;-3.4378,3.6408,.5673;.7102,3.3194,1.5964;-1.4113,4.5291,1.7097;1.7225,1.2018,1.2784;3.889,-.4029,-2.4379;4.2323,-.95,2.8842;6.7072,-.859,-2.0663;5.9045,-2.4393,-2.1602;6.8908,-2.0274,-.7483; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4016897/Gau-29430.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4016897/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/benzovindiflupyr/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 benzovindiflupyr CONF5 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 35 35 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 9 10 10 10 10 11 11 11 12 12 13 14 14 15 16 17 17 19 19 20 21 22 22 23 24 25 26 26 26 18 18 25 25 21 16 21 36 8 24 26 23 11 13 14 27 12 13 15 28 12 29 30 31 32 18 15 16 17 19 20 33 20 34 35 22 23 24 25 37 38 39 40 41 1.7245 1.7248 1.359 1.3715 1.22 1.4053 1.3553 1.0077 1.3247 1.3351 1.4462 1.3163 1.5538 1.5106 1.5122 1.0851 1.5506 1.5084 1.509 1.0868 1.5499 1.0906 1.0871 1.09 1.0905 1.3169 1.4009 1.3857 1.3782 1.4002 1.3936 1.0826 1.3839 1.0837 1.0822 1.4739 1.4158 1.3805 1.483 1.0781 1.0898 1.0878 1.0879 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 21 8 8 24 7 11 11 11 13 13 14 12 12 12 13 13 15 9 9 9 12 12 29 10 10 10 11 11 31 9 9 10 9 9 15 10 10 14 6 6 14 15 15 20 1 1 2 16 16 20 17 17 19 5 5 6 21 21 23 8 8 22 7 7 22 3 3 3 4 4 23 7 7 7 39 39 40 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 36 36 24 26 26 23 13 14 27 14 27 27 13 15 28 15 28 28 12 29 30 29 30 30 11 31 32 31 32 32 10 18 18 15 16 16 14 17 17 14 19 19 20 33 33 2 13 13 20 34 34 19 35 35 6 22 22 23 24 24 22 25 25 22 37 37 4 23 38 23 38 38 39 40 41 40 41 41 125.6294 114.7456 117.617 112.3683 120.6827 126.9467 105.9498 98.9581 106.8742 115.297 98.532 117.3575 117.1248 99.3111 106.8776 115.4265 98.4176 118.2284 116.029 103.6909 109.7678 111.2907 111.084 113.2109 107.7767 103.4071 111.3276 110.0415 113.0934 111.3937 107.5817 97.9275 130.9012 131.1355 106.5695 133.5613 119.8636 107.1517 130.6735 122.1711 124.0773 117.6772 118.1069 117.7489 121.3999 120.8368 114.1922 122.9131 122.8947 121.3575 119.2118 119.4296 120.7442 120.0318 119.2233 122.9556 120.223 116.8211 135.0494 121.5221 103.4137 110.9611 116.9605 132.0449 107.3056 122.157 130.5366 105.8101 110.9473 109.3005 110.5976 108.1488 111.8204 110.4035 110.3239 108.4333 109.3341 109.1656 109.1525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 D116 D117 D118 D119 21 21 36 36 16 16 36 36 24 26 8 8 26 26 8 8 8 24 24 24 7 7 13 13 13 14 14 14 27 27 27 11 11 14 14 27 27 11 11 13 13 27 27 13 13 13 15 15 15 28 28 28 12 12 15 15 28 28 12 12 13 13 28 28 9 9 9 29 29 29 30 30 30 9 9 10 10 9 9 16 16 9 9 15 15 10 10 14 14 6 6 14 14 15 15 33 33 16 16 34 34 5 5 6 6 21 21 24 24 21 21 23 23 8 8 8 22 22 22 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 16 16 16 16 21 21 21 21 8 8 24 24 24 24 26 26 26 26 26 26 23 23 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 14 19 14 19 5 22 5 22 23 23 22 37 22 37 39 40 41 39 40 41 22 25 12 29 30 12 29 30 12 29 30 10 18 10 18 10 18 15 16 15 16 15 16 11 31 32 11 31 32 11 31 32 9 18 9 18 9 18 14 17 14 17 14 17 10 31 32 10 31 32 10 31 32 1 2 1 2 10 17 10 17 6 19 6 19 20 33 20 33 20 34 20 34 19 35 19 35 17 35 17 35 23 24 23 24 8 25 8 25 7 37 7 37 3 4 38 3 4 38 49.681 -134.6879 -146.9179 28.7131 -0.429 179.3915 -163.4034 16.4171 -0.3518 -179.8362 0.4191 -179.8695 179.8642 -0.4243 -119.9616 119.077 -0.4107 60.635 -60.3264 -179.8141 0.1453 178.2948 34.4622 -84.288 156.487 -67.3537 173.8962 54.6711 160.5527 41.8026 -77.4225 -56.8117 121.1575 51.8992 -130.1317 178.534 -3.4969 69.4785 -111.4188 -32.6465 146.4562 -159.4419 19.6608 -34.4418 -156.1728 84.644 67.3737 -54.3573 -173.5405 -161.934 76.3351 -42.8482 56.981 -120.981 -51.783 130.2551 -177.4396 4.5985 -69.8213 110.8754 32.6422 -146.6612 159.8261 -19.4773 -0.0712 120.4661 -118.2197 117.7683 -121.6944 -0.3801 -120.808 -0.2707 121.0436 1.4861 -178.5376 178.815 -1.2087 0.0298 179.4056 -179.2205 0.1554 -2.8661 -178.4797 176.1422 0.5286 178.3668 -0.2673 -0.8468 -179.4809 -176.4116 3.2078 -0.5137 179.1057 0.8572 -178.8431 179.4995 -0.2009 -0.1895 179.5133 -179.8081 -0.1054 -166.5854 11.7585 13.5889 -168.0672 178.6448 0.866 0.0961 -177.6827 -179.0951 1.2263 -0.2978 -179.9764 -120.076 122.8253 2.2338 57.5968 -59.5019 179.9067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 704 A 678 A 1090 704 2652.3111753201 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 678 RedAO= T EigKep= 1.31D-06 NBF= 678 NBsUse= 673 1.00D-06 EigRej= 7.66D-07 NBFU= 673 Berny optimization. local minimum Step number 32 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00347 0.00443 0.00471 0.00724 0.01191 0.01393 0.01427 0.01538 0.01608 0.01736 0.01806 0.01970 0.02173 0.02223 0.02235 0.02241 0.02280 0.02298 0.02394 0.02671 0.03180 0.03199 0.03309 0.03461 0.03999 0.04204 0.04345 0.04923 0.05001 0.05119 0.05445 0.05504 0.05794 0.05896 0.06776 0.06829 0.07037 0.07708 0.07788 0.08022 0.09234 0.11828 0.12109 0.12568 0.12729 0.15338 0.15592 0.15967 0.15996 0.16011 0.16022 0.16136 0.16577 0.17443 0.17685 0.21258 0.22006 0.22840 0.23389 0.23764 0.24169 0.24268 0.24563 0.24765 0.24898 0.25002 0.25126 0.25236 0.25461 0.25914 0.26678 0.26743 0.27545 0.27715 0.28697 0.30207 0.31466 0.32217 0.33041 0.33508 0.34071 0.34739 0.34770 0.34796 0.34862 0.35096 0.35185 0.35201 0.35403 0.35499 0.35582 0.35664 0.35724 0.35893 0.36266 0.36319 0.38064 0.39146 0.40574 0.42841 0.43735 0.45312 0.46410 0.46854 0.47378 0.47748 0.48975 0.50495 0.53264 0.54355 0.56875 0.58664 0.61353 0.63775 0.68940 0.95517 -2.09282923e-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 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 D114 D115 D116 D117 D118 D119 3.31663 3.31778 2.60792 2.63379 2.33103 2.68336 2.57459 1.91161 2.54299 2.54430 2.75451 2.51682 2.96131 2.87647 2.87101 2.05023 2.95854 2.87582 2.87353 2.05274 2.95289 2.06358 2.05658 2.06212 2.06374 2.49521 2.65838 2.62487 2.61700 2.65462 2.64897 2.04918 2.63139 2.04998 2.04925 2.79462 2.68526 2.62254 2.81025 2.03735 2.05800 2.06152 2.05729 2.06055 2.18098 2.02639 2.06400 1.95881 2.09465 2.22967 1.83961 1.73119 1.86892 2.01526 1.71508 2.05531 2.03253 1.73345 1.87015 2.01628 1.71673 2.05602 2.02684 1.80699 1.91128 1.93170 1.94091 1.97832 1.89325 1.80507 1.93699 1.91539 1.97184 1.94313 1.89058 1.70583 2.28575 2.29150 1.86879 2.31593 2.09833 1.86429 2.29589 2.12295 2.13299 2.08079 2.06722 2.05862 2.11609 2.10826 1.98749 2.14774 2.14795 2.10887 2.07686 2.09745 2.11028 2.09162 2.08128 2.14287 2.11023 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-0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 0.00004 0.00002 -0.00000 -0.00002 -0.00003 -0.00005 0.00000 -0.00002 0.00006 0.00006 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00002 0.00001 0.00000 -0.00010 -0.00011 -0.00010 -0.00010 -0.00010 -0.00009 3.31663 3.31779 2.60790 2.63380 2.33103 2.68335 2.57460 1.91161 2.54299 2.54431 2.75451 2.51682 2.96131 2.87646 2.87101 2.05022 2.95855 2.87582 2.87353 2.05274 2.95289 2.06358 2.05658 2.06212 2.06373 2.49520 2.65838 2.62487 2.61699 2.65463 2.64898 2.04918 2.63138 2.04998 2.04925 2.79462 2.68525 2.62253 2.81025 2.03735 2.05800 2.06153 2.05729 2.06054 2.18102 2.02638 2.06397 1.95881 2.09466 2.22965 1.83961 1.73118 1.86892 2.01525 1.71509 2.05531 2.03254 1.73345 1.87015 2.01629 1.71673 2.05602 2.02684 1.80699 1.91127 1.93170 1.94091 1.97833 1.89325 1.80507 1.93698 1.91539 1.97184 1.94313 1.89058 1.70583 2.28575 2.29149 1.86878 2.31594 2.09833 1.86430 2.29587 2.12296 2.13302 2.08077 2.06722 2.05861 2.11609 2.10827 1.98749 2.14774 2.14795 2.10887 2.07685 2.09745 2.11028 2.09162 2.08128 2.14288 2.11024 2.03006 2.32317 2.14889 1.81023 1.94129 2.04655 2.29434 1.87477 2.13314 2.27526 1.83548 1.94115 1.89762 1.93763 1.88117 1.96519 1.91413 1.89385 1.90953 1.91557 1.91564 1.91495 0.93342 -2.28023 -2.37627 0.69327 0.08867 -3.05548 -2.88152 0.25752 -0.01043 3.12005 0.01144 -3.13523 -3.11798 0.01854 -1.12048 3.07039 0.98153 2.00810 -0.08422 -2.17307 0.00536 3.10433 0.60266 -1.46877 2.72802 -1.17164 3.04012 0.95372 2.81652 0.74509 -1.34130 -0.99304 2.13368 0.90790 -2.24856 3.10386 -0.05260 1.21273 -1.94709 -0.57319 2.55018 -2.78504 0.33833 -0.60279 -2.72203 1.47212 1.17433 -0.94491 -3.03395 -2.81974 1.34420 -0.74484 0.99444 -2.13221 -0.90862 2.24792 -3.09901 0.05753 -1.21636 1.93719 0.57282 -2.55681 2.78359 -0.34604 -0.00017 2.09542 -2.05580 2.05066 -2.13694 -0.00497 -2.09399 0.00160 2.13357 0.01349 -3.13021 3.13547 -0.00823 0.00042 3.13150 -3.12567 0.00541 -0.04490 -3.11497 3.07653 0.00646 3.11390 -0.00576 -0.01424 -3.13391 -3.08145 0.05471 -0.00919 3.12697 0.01143 -3.12414 3.13120 -0.00437 0.00018 3.13579 -3.13592 -0.00031 -2.69633 0.39193 0.44776 -2.74716 3.09684 0.00581 0.00122 -3.08981 -3.10887 0.03835 -0.00735 3.13987 -2.17108 2.07475 -0.03623 0.91749 -1.11986 3.05234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001784 0.000255 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.946932e-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 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 9 10 10 10 10 11 11 11 12 12 13 14 14 15 16 17 17 19 19 20 21 22 22 23 24 25 26 26 26 18 18 25 25 21 16 21 36 8 24 26 23 11 13 14 27 12 13 15 28 12 29 30 31 32 18 15 16 17 19 20 33 20 34 35 22 23 24 25 37 38 39 40 41 1.7551 1.7557 1.38 1.3937 1.2335 1.42 1.3624 1.0116 1.3457 1.3464 1.4576 1.3318 1.5671 1.5222 1.5193 1.0849 1.5656 1.5218 1.5206 1.0863 1.5626 1.092 1.0883 1.0912 1.0921 1.3204 1.4068 1.389 1.3849 1.4048 1.4018 1.0844 1.3925 1.0848 1.0844 1.4788 1.421 1.3878 1.4871 1.0781 1.089 1.0909 1.0887 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 21 8 8 24 7 11 11 11 13 13 14 12 12 12 13 13 15 9 9 9 12 12 29 10 10 10 11 11 31 9 9 10 9 9 15 10 10 14 6 6 14 15 15 20 1 1 2 16 16 20 17 17 19 5 5 6 21 21 23 8 8 22 7 7 22 3 3 3 4 4 23 7 7 7 39 39 40 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 36 36 24 26 26 23 13 14 27 14 27 27 13 15 28 15 28 28 12 29 30 29 30 30 11 31 32 31 32 32 10 18 18 15 16 16 14 17 17 14 19 19 20 33 33 2 13 13 20 34 34 19 35 35 6 22 22 23 24 24 22 25 25 22 37 37 4 23 38 23 38 38 39 40 41 40 41 41 124.9608 116.1035 118.2583 112.2316 120.0144 127.7506 105.4018 99.1897 107.0815 115.4657 98.267 117.7608 116.4555 99.3194 107.1516 115.5245 98.3614 117.8012 116.1294 103.5328 109.5083 110.6781 111.2059 113.3495 108.4752 103.4228 110.9812 109.7436 112.9783 111.3331 108.3224 97.7366 130.9638 131.2933 107.0736 132.693 120.2256 106.816 131.5446 121.6359 122.2111 119.2207 118.4433 117.9501 121.2433 120.7946 113.8747 123.0565 123.0686 120.8291 118.9954 120.1748 120.91 119.8408 119.2483 122.7776 120.9071 116.3151 133.1079 123.1222 103.7186 111.2277 117.2583 131.4565 107.4164 122.2198 130.363 105.1652 111.2192 108.7254 111.0183 107.783 112.597 109.6706 108.5096 109.4095 109.7539 109.7585 109.7185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D113 D114 D115 D116 D117 D118 21 21 36 36 16 16 36 36 24 26 8 8 26 26 8 8 8 24 24 24 7 7 13 13 13 14 14 14 27 27 27 11 11 14 14 27 27 11 11 13 13 27 27 13 13 13 15 15 15 28 28 28 12 12 15 15 28 28 12 12 13 13 28 28 9 9 9 29 29 29 30 30 30 9 9 10 10 9 9 16 16 9 9 15 15 10 10 14 14 6 6 14 14 15 15 33 33 16 16 34 34 5 5 6 6 21 21 24 24 21 21 23 23 8 8 8 22 22 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 16 16 16 16 21 21 21 21 8 8 24 24 24 24 26 26 26 26 26 26 23 23 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 14 19 14 19 5 22 5 22 23 23 22 37 22 37 39 40 41 39 40 41 22 25 12 29 30 12 29 30 12 29 30 10 18 10 18 10 18 15 16 15 16 15 16 11 31 32 11 31 32 11 31 32 9 18 9 18 9 18 14 17 14 17 14 17 10 31 32 10 31 32 10 31 32 1 2 1 2 10 17 10 17 6 19 6 19 20 33 20 33 20 34 20 34 19 35 19 35 17 35 17 35 23 24 23 24 8 25 8 25 7 37 7 37 3 4 38 3 4 53.4927 -130.6359 -136.1416 39.7298 5.0768 -175.0697 -165.0991 14.7544 -0.5979 178.7781 0.6559 -179.6352 -178.6608 1.0482 -64.1551 175.965 56.2819 115.1144 -4.7654 -124.4486 0.3067 177.8643 34.5286 -84.1555 156.3025 -67.1306 174.1853 54.6433 161.3741 42.6901 -76.8519 -56.8961 122.2534 52.0198 -128.8307 177.838 -3.0125 69.4827 -111.5591 -32.8434 146.1148 -159.5722 19.386 -34.5381 -155.9621 84.3448 67.2836 -54.1404 -173.8335 -161.5601 77.0159 -42.6772 56.977 -122.1683 -52.0599 128.7949 -177.5607 3.294 -69.6936 110.9905 32.8191 -146.4967 159.487 -19.8288 -0.0084 120.0605 -117.7868 117.4957 -122.4355 -0.2827 -119.9753 0.0935 122.2463 0.7707 -179.3489 179.649 -0.4706 0.0258 179.4244 -179.088 0.3106 -2.5758 -178.4779 176.2716 0.3695 178.4144 -0.3292 -0.8163 -179.5599 -176.5539 3.135 -0.5264 179.1625 0.6545 -179.0001 179.404 -0.2506 0.0108 179.6674 -179.6745 -0.0178 -154.4876 22.4551 25.656 -157.4013 177.4353 0.3326 0.0706 -177.0321 -178.125 2.1981 -0.4221 179.9011 -124.3878 118.8805 -2.0703 52.5739 -64.1577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0465749659 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 0 383.11490639999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;6;7;8;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0Cl0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6683,-2.8445,.0877;-5.1652,-1.3851,.2382;2.2847,-1.1889,2.4798;3.23,.7654,2.6557;1.3925,.5282,-1.7572;1.1899,1.0419,.4381;5.0521,-1.091,-.8099;4.9651,-1.1356,.5113;-1.4532,-.0407,-1.041;-3.414,1.1108,-.9183;-1.7073,.4117,-2.5056;-3.0412,1.1963,-2.421;-2.8841,-.2681,-.6134;-1.175,1.2098,-.2374;-2.3833,1.9151,-.1648;-.0447,1.7114,.3878;-2.4958,3.1103,.5122;-3.4874,-1.3473,-.16;-.1591,2.9182,1.0885;-1.3599,3.6033,1.1517;1.8362,.4968,-.6212;3.1319,-.1504,-.3485;3.8156,-.5722,.8174;3.9837,-.5191,-1.3703;3.4502,-.5273,2.254;6.2053,-1.6349,-1.4923;-.7606,-.8678,-.9247;-4.4528,1.3261,-.6822;-1.8066,-.4628,-3.1497;-.8816,1.0097,-2.8829;-2.9496,2.2319,-2.7485;-3.8178,.7271,-3.026;-3.4378,3.6409,.5673;.7102,3.3194,1.5964;-1.4113,4.5291,1.7097;1.7225,1.2018,1.2784;3.889,-.4029,-2.4379;4.2323,-.95,2.8842;6.7072,-.859,-2.0663;5.9045,-2.4393,-2.1602;6.8908,-2.0274,-.7483; 0.000000 2.896029 0.000000 5.744152 7.782273 0.000000 7.376644 8.997048 2.177965 0.000000 5.591779 7.116536 4.657955 4.786032 0.000000 5.487468 6.805677 3.216154 3.025901 2.263673 0.000000 7.967679 10.275069 4.299957 4.333119 4.112409 4.585084 0.000000 7.833819 10.137066 3.326051 3.350062 4.547335 4.358836 1.324741 0.000000 3.257558 4.150013 5.261774 6.020547 2.989053 3.216449 6.593583 6.693558 0.000000 4.148832 3.260984 7.022186 7.552147 4.913796 4.800039 8.748386 8.792063 2.277215 0.000000 4.272109 4.765916 6.584201 7.151229 3.190938 4.178039 7.128977 7.484436 1.553778 2.433362 0.000000 4.770827 4.271614 7.620553 8.080003 4.532623 5.108886 8.563241 8.839586 2.440583 1.550638 1.549918 0.000000 2.678800 2.678871 6.093659 7.009786 4.497924 4.406736 7.981147 7.976741 1.510621 1.508378 2.329628 2.331641 0.000000 4.332780 4.783441 5.010636 5.288768 3.060472 2.465200 6.663190 6.615368 1.512246 2.342335 2.462764 2.872510 2.290570 0.000000 4.774839 4.335102 6.198295 6.386349 4.326155 3.727400 8.045947 7.985198 2.336202 1.508993 2.862996 2.457686 2.284437 1.400936 0.000000 5.265918 5.985881 4.267815 4.094076 2.840119 1.405300 5.938379 5.763579 2.663678 3.663209 3.581244 4.139351 3.603267 1.385692 2.411642 0.000000 5.972446 5.235456 6.723681 6.548096 5.189987 4.227057 8.738925 8.584481 3.664422 2.624385 4.124499 3.544673 3.582138 2.432727 1.378206 2.824969 0.000000 1.724518 1.724848 6.349023 7.583753 5.466346 5.286050 8.567945 8.481746 2.573140 2.573455 3.429905 3.432364 1.316854 3.448409 3.444154 4.637645 4.615755 0.000000 6.364470 6.656027 4.977518 4.309997 4.027115 2.400672 6.843488 6.559268 3.868392 4.229488 4.647311 4.856835 4.524945 2.389292 2.743009 1.400162 2.414400 5.552506 0.000000 6.664652 6.340238 6.165354 5.601994 5.049059 3.683891 8.185143 7.929238 4.253765 3.836187 4.866471 4.624337 4.519552 2.773465 2.372798 2.427426 1.393619 5.545642 1.383928 0.000000 5.653030 7.300627 3.557940 3.571096 1.219975 1.355335 3.591464 3.706443 3.359337 5.294310 4.014253 5.245734 4.781866 3.118178 4.474795 2.455784 5.184683 5.652714 3.573150 4.796662 0.000000 6.410227 8.408986 3.129769 3.142146 2.338962 2.410766 2.187347 2.251773 4.638458 6.690655 5.327959 6.649595 6.023043 4.518012 5.892179 3.754879 6.560807 6.729276 4.723545 6.042903 1.473850 0.000000 6.909110 9.036028 2.342532 2.347628 3.702795 3.105378 2.108539 1.316300 5.612128 7.623112 6.520110 7.786556 6.857503 5.403146 6.751083 4.505634 7.313496 7.408671 5.296609 6.658186 2.670254 1.415796 0.000000 7.195982 9.329528 4.261265 4.292609 2.821601 3.675976 1.335053 2.209845 5.467910 7.588680 5.877351 7.307345 6.914002 5.557502 6.922291 4.928926 7.661670 7.613669 5.918123 7.204790 2.491059 1.380458 2.194751 0.000000 6.891854 8.889513 1.359039 1.371467 4.630112 3.296810 3.502968 2.387903 5.927640 7.737191 7.080584 8.183224 6.957924 5.533269 6.770926 4.550675 7.184778 7.391134 5.124120 6.435344 3.452624 2.648806 1.483023 3.663338 0.000000 9.093903 11.504095 5.598889 5.640900 5.283207 6.003828 1.446209 2.408675 7.835673 10.019940 8.235511 9.714734 9.233498 8.008506 9.387673 7.334461 10.111562 9.787991 8.239935 9.573962 4.938832 3.599667 3.489243 2.488965 4.780388 0.000000 2.927714 4.584826 4.578976 5.604481 2.697657 3.050945 5.818039 5.909083 1.085112 3.309966 2.243347 3.420694 2.228451 2.227258 3.309888 2.981176 4.571769 2.872288 4.329955 4.965953 2.949102 3.999781 4.905392 4.777926 5.286778 7.030890 0.000000 4.601243 2.950557 7.856042 8.395266 5.996579 5.759817 9.808195 9.807228 3.315741 1.086782 3.420310 2.243361 2.237636 3.309846 2.213020 4.552461 2.905140 2.889955 4.909807 4.256109 6.343684 7.734299 8.614976 8.663338 8.632119 11.091341 4.301694 0.000000 4.110412 4.858868 6.996955 7.783175 3.627011 4.910733 7.274015 7.727378 2.179398 3.168443 1.090576 2.192654 2.762497 3.417331 3.859609 4.510586 5.162488 3.541964 5.666394 5.935812 4.536961 5.686294 6.881759 6.057891 7.539097 8.265066 2.491803 4.036151 0.000000 5.183710 5.815944 6.604355 6.902191 2.582719 3.914194 6.627137 7.092758 2.196023 3.206669 1.087061 2.216305 3.285264 2.669235 3.234616 3.448199 4.306334 4.445120 4.465043 4.820044 3.572755 4.886473 6.185281 5.319511 6.893057 7.691007 2.715542 4.206653 1.759249 0.000000 5.821759 5.187721 8.150719 8.339184 4.768492 5.357730 8.878405 9.198303 3.212358 2.195920 2.217129 1.090011 3.288273 3.240264 2.663906 4.306441 3.407237 4.449726 4.793792 4.429293 5.517169 6.958450 8.145258 7.585430 8.578739 10.017051 4.210265 2.710967 2.954436 2.405890 0.000000 4.875679 4.114855 8.439447 9.052768 5.366153 6.097140 9.321494 9.649919 3.181296 2.180025 2.196441 1.090452 2.771697 3.872118 3.414003 5.182545 4.466076 3.553302 5.925875 5.636132 6.148390 7.499142 8.644466 8.072043 9.070516 10.411148 4.038018 2.501018 2.340019 2.953160 1.759341 0.000000 6.548433 5.324702 7.728608 7.555736 6.198663 5.309129 9.816561 9.665783 4.480911 2.934006 4.781721 3.881101 4.120747 3.417244 2.150824 3.907491 1.082553 5.041083 3.397672 2.158880 6.254001 7.640270 8.391893 8.725794 8.225774 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2.201018 3.224117 1.088294 2.230272 3.303343 2.680108 3.255061 3.456220 4.330414 4.472740 4.483451 4.841233 3.511722 4.788147 5.978490 5.338994 6.553129 7.727750 2.718162 4.225714 1.769196 0.000000 5.880016 5.243233 7.596242 8.255957 4.729241 5.363377 8.871527 9.098444 3.226658 2.205742 2.227963 1.091227 3.307601 3.254794 2.682840 4.329297 3.441133 4.479433 4.833836 4.468000 5.486582 6.904221 7.995830 7.621847 8.298228 10.074143 4.225602 2.725408 2.970591 2.419938 0.000000 4.936020 4.172335 7.662024 8.753472 5.392607 6.088426 9.265411 9.425543 3.195938 2.190635 2.208161 1.092082 2.786410 3.889022 3.437413 5.204567 4.505947 3.584318 5.966629 5.678907 6.119224 7.400035 8.364353 8.114788 8.579541 10.443271 4.059492 2.511634 2.354895 2.972494 1.769938 0.000000 6.596408 5.367037 7.523663 7.568157 6.173869 5.334781 9.850727 9.674221 4.506249 2.963290 4.821391 3.923542 4.152929 3.424165 2.156733 3.916815 1.084379 5.068909 3.414885 2.167319 6.258515 7.652923 8.375641 8.763181 8.156976 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8.242137 10.634199 6.255627 3.523049 5.072557 0.000000 9.372869 11.754974 6.377051 6.408865 5.300817 6.298102 2.077842 3.309966 7.937362 10.107547 8.144652 9.645265 9.383695 8.182685 9.538568 7.576997 10.285664 10.000060 8.497872 9.797727 5.136108 3.955535 4.200108 2.629174 5.606690 1.088672 7.174246 11.190059 8.117206 7.521933 9.894492 10.300942 11.340701 8.314135 10.549177 6.383353 2.490914 5.828115 1.782722 0.000000 8.995767 11.623095 5.788712 6.067029 5.996372 6.606927 2.090454 2.701971 8.173937 10.439560 8.629822 10.159745 9.498122 8.531971 9.933419 7.966210 10.750368 9.899966 8.962690 10.292805 5.590341 4.206374 3.891900 3.228276 5.036526 1.090395 7.258487 11.493443 8.529809 8.201800 10.572885 10.774296 11.823011 8.796501 11.081022 6.547890 3.596999 4.961010 1.784180 1.781911 0.000000 C18H15Cl2F2N3O 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 0 383.11490639999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;6;7;8;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0Cl0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2069,-3.0619,-.1416;4.9088,-1.9389,-.4505;-1.8609,-1.6194,-1.7319;-2.8409,.0879,-2.7209;-1.3059,1.1342,1.7454;-1.1083,1.2371,-.5235;-5.0839,-.4981,.9816;-4.8482,-.9956,-.2464;1.422,-.0434,.9101;3.5238,.8394,.6659;1.7837,.4484,2.3534;3.2161,1.0501,2.1865;2.8044,-.4841,.45;1.2856,1.1934,.0383;2.5744,1.7367,-.1123;.1972,1.7924,-.5828;2.7991,2.8748,-.8687;3.2412,-1.6531,.0184;.4199,2.939,-1.3634;1.6996,3.4699,-1.5028;-1.762,.9003,.6234;-3.0708,.2315,.4598;-3.6344,-.5589,-.5779;-4.05,.2303,1.4432;-3.0853,-1.0018,-1.887;-6.3546,-.7642,1.6444;.6156,-.7669,.8522;4.5724,.8973,.3882;1.79,-.4026,3.0377;1.051,1.1708,2.7081;3.2679,2.107,2.4528;3.9475,.5079,2.7895;3.7963,3.2842,-.9863;-.4217,3.4061,-1.8637;1.8431,4.3527,-2.1159;-1.628,1.2281,-1.3913;-4.0652,.6991,2.414;-3.7549,-1.6801,-2.4138;-7.1669,-.3055,1.079;-6.3175,-.3391,2.646;-6.5117,-1.8414,1.7075; 0.2792962 0.1063806 0.0961542 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 691 691 691 691 691 MxSgAt= 41 MxSgA2= 41. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 678 RedAO= T EigKep= 1.35D-06 NBF= 678 NBsUse= 673 1.00D-06 EigRej= 8.34D-07 NBFU= 673 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 691 691 691 691 691 MxSgAt= 41 MxSgA2= 41. 1 -2.31753868e+00 4.75638643e-01 1.10949005e+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 17 17 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007339152 -0.013231098 0.002255336 -0.014893279 -0.000294352 0.003541500 -0.013476904 -0.007408405 0.004154733 -0.003044550 0.013995435 0.005872000 -0.008262643 0.000689418 -0.018128961 0.001686843 -0.001117573 0.004130794 0.007071906 -0.002929558 -0.010709638 0.012221996 -0.007149373 0.014251550 0.005842502 -0.005332327 0.000933030 -0.006844527 0.002713058 0.001399387 0.003850798 -0.000944339 -0.007464199 -0.003527248 0.003235600 -0.006681554 -0.001460510 -0.002170895 0.000681600 0.002544380 -0.001162877 0.000604111 -0.002487402 0.002392841 0.001169088 -0.002748269 0.002538616 0.000600982 -0.004215931 0.002531443 0.000300691 0.003832982 0.006727517 -0.002586186 0.003586745 0.003019122 0.002998737 -0.000440580 0.004520321 0.002242547 0.007831228 -0.002671429 0.009275309 -0.004237846 0.001867625 -0.000094658 -0.008879826 0.003967873 0.006101810 -0.003868577 0.003106807 -0.010101586 0.013902081 -0.004968414 -0.005520618 0.006708871 -0.003191143 -0.003716107 0.000532356 0.001143289 0.000233100 0.000247849 -0.000276895 0.000290635 -0.000216988 -0.001404021 -0.000346720 0.001248798 0.000582279 0.000483443 0.000386062 0.001283281 0.000184413 -0.001085282 -0.001075187 -0.000434430 -0.001278363 0.000365080 -0.000096527 0.001383691 -0.000344261 0.000296774 -0.000121726 0.001430383 0.000760134 0.001752524 -0.000255752 0.002785321 -0.000393858 0.000118699 0.000059778 -0.000320531 -0.000560374 0.000848859 0.000454157 0.002186347 -0.001040802 -0.001376928 -0.001500673 -0.001314698 0.000756848 -0.000426091 0.001781025 0.018128961 0.005103441 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2054.90937059065 -2054.90937172973 -0.000001139080 -2054.90937173372 -0.000000003986 -2054.90937174295 -0.000000009235 -2054.90937174333 -0.000000000379 -2054.90937174373 -0.000000000397 -2054.90937174360 0.000000000126 -2054.90937174348 0.000000000125 -2054.90937174 8 2.048201632828e+03 -1.015739887144e+04 3.395576199416e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773863592 LenY= 3773367272 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) PT352155.100S 2022-07-25T00:15:49.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl Cl F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.545908 0.487466 -0.102350 -0.119602 -0.382533 0.094776 0.130516 -0.189145 -0.542485 0.084162 -0.304379 -0.645597 -0.380414 -0.137811 -0.195527 0.052836 0.161129 -0.071344 -0.162760 -0.225554 -0.546846 1.047978 -0.934477 -0.003751 -0.097727 -0.316643 0.174118 0.169766 0.155192 0.164128 0.156260 0.159033 0.145298 0.152082 0.159014 0.319213 0.179823 0.235883 0.192913 0.193620 0.197831 -0.00000 -101.56884 -101.56833 -24.70257 -24.69990 -19.10370 -14.41660 -14.35776 -14.35423 -10.35082 -10.29623 -10.28168 -10.22775 -10.22742 -10.22472 -10.21239 -10.20381 -10.19862 -10.19436 -10.19426 -10.18635 -10.18531 -10.17889 -10.17831 -10.17671 -10.17064 -10.16784 -9.48320 -9.48272 -7.24803 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1.47758 1.48760 1.49593 1.50658 1.51637 1.51752 1.52165 1.52909 1.53257 1.54198 1.54575 1.55175 1.55971 1.56327 1.57166 1.58475 1.58731 1.60494 1.60890 1.61487 1.61648 1.62391 1.62861 1.63087 1.64112 1.65317 1.65923 1.66310 1.67401 1.68193 1.69957 1.71454 1.71673 1.72506 1.72789 1.73190 1.74958 1.76139 1.76898 1.77851 1.77969 1.78573 1.79612 1.80152 1.81246 1.81527 1.81704 1.83100 1.83260 1.85175 1.85681 1.86486 1.87376 1.88667 1.89439 1.90062 1.91572 1.92212 1.92761 1.93016 1.93975 1.94771 1.95227 1.96131 1.97528 1.98319 1.99218 1.99281 1.99738 2.00650 2.01995 2.02695 2.03994 2.04328 2.05319 2.06613 2.06977 2.08013 2.08236 2.09482 2.10762 2.14206 2.14726 2.16096 2.16885 2.18089 2.19406 2.19817 2.20420 2.21518 2.24803 2.26064 2.26457 2.26928 2.27974 2.29409 2.30786 2.31500 2.33239 2.33834 2.34989 2.36143 2.37440 2.38986 2.39182 2.40534 2.43452 2.43916 2.44596 2.46599 2.46992 2.48008 2.49052 2.49964 2.50788 2.52095 2.53128 2.53562 2.54941 2.55855 2.57683 2.59011 2.59259 2.60901 2.61930 2.63812 2.65227 2.65549 2.68189 2.70567 2.71174 2.71942 2.72388 2.72866 2.74081 2.74127 2.75292 2.76955 2.77619 2.77854 2.78471 2.78764 2.79075 2.80442 2.81095 2.82813 2.83981 2.85939 2.86307 2.87236 2.88146 2.89452 2.90066 2.91146 2.93063 2.93642 2.94302 2.96299 2.97378 2.97769 2.99701 3.00654 3.01853 3.02556 3.03072 3.04370 3.05234 3.05832 3.07212 3.07946 3.08953 3.11478 3.15318 3.16265 3.17478 3.22156 3.23351 3.25368 3.26152 3.28457 3.29792 3.35830 3.36545 3.38591 3.39682 3.41847 3.42475 3.45429 3.46098 3.48845 3.53740 3.58811 3.59614 3.62383 3.66525 3.67302 3.68593 3.68838 3.72698 3.74389 3.77011 3.77461 3.79276 3.81986 3.83110 3.84416 3.85395 3.89535 3.92936 3.96695 3.98284 4.00345 4.00918 4.03660 4.05473 4.05843 4.07507 4.13416 4.14203 4.17180 4.19489 4.21424 4.24568 4.28689 4.32311 4.35753 4.36383 4.37438 4.59702 4.76580 4.85835 4.87435 4.89161 4.98719 5.10927 5.13734 5.30434 5.44028 5.82528 6.35785 6.38857 6.40765 6.46356 6.56689 6.66828 9.76485 9.80023 23.50365 23.61610 23.67124 23.75989 23.87524 23.88009 23.89789 23.92684 23.95015 23.96166 23.97239 23.98393 24.08514 24.09974 24.11175 24.15331 24.21365 24.23358 25.81792 25.89669 26.00190 26.11469 26.46753 26.65638 35.50145 35.57119 35.66019 50.04123 66.76717 66.83057 215.75628 215.79508 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 Cl Cl F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.548562 0.481836 -0.097731 -0.137409 -0.383450 0.104446 0.074599 -0.156992 -0.507423 0.096280 -0.391905 -0.615122 -0.317564 -0.109270 -0.243205 -0.061052 0.178468 -0.172073 -0.139743 -0.133390 -0.597042 1.234235 -0.971569 0.022785 -0.235863 -0.287555 0.185037 0.172011 0.158879 0.171001 0.158517 0.161113 0.148598 0.153563 0.161858 0.332781 0.184253 0.244486 0.201538 0.182953 0.200558 0.00000 -2.48865613e+00 9.77035803e-01 7.37255875e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3255 2.4834 1.8739 7.0492 -120.3099 -166.1188 -161.0553 13.8334 -11.2963 -8.3306 28.8514 -16.9575 -11.8939 13.8334 -11.2963 -8.3306 -289.4607 0.2179 -7.4149 -22.9206 25.3170 116.4657 -46.2273 -15.5199 -33.2218 -0.4589 -8581.1946 -3008.0127 -1757.0637 237.1731 -652.0543 79.8541 -75.0214 -13.7612 27.9081 -2235.4452 -1760.7768 -755.1536 -33.0396 -1.2317 39.0865 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2054.9093717 3.848E-9 3.041E-6 19.4537715,-8.564134,-10.8896375,-14.0682006,-5.7943191,6.8284032 C01 [X(C18H15Cl2F2N3O1)] 2.56496 0.6435125 -0.8357191 0.000000349 -0.000000660 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0.000002114 0.000000779 -0.000000492 0.000001498 0.000000006 -0.000000200 0.000000928 0.000000240 0.000000153 0.000002284 0.000001197 0.000000196 0.000003418 -0.000000179 0.000001648 0.000001616 0.000001321 0.000002026 -0.000001428 0.000001011 0.000001589 -0.000000116 0.000001909 -0.000000689 -0.000003602 -0.000001061 -0.000001407 -0.000001685 -0.000000461 -0.000000775 -0.000003402 -0.000001446 -0.000000966 -0.000002518 -0.000000778 -0.000000583 -0.000002304 -0.000001539 -0.000001290 -0.000002197 -0.000001670 383.11490639999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;6;7;8;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0Cl0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4131,-2.789,.5534;-5.0085,-1.4069,.6575;1.7614,-1.4816,1.9754;2.8834,.262,2.7199;1.452,.7724,-1.8724;1.2602,1.2217,.3544;5.0738,-1.0467,-.8259;4.7938,-1.3379,.4578;-1.3688,-.0341,-.914;-3.3869,1.0506,-.8306;-1.6841,.2709,-2.4184;-3.0596,1.0103,-2.3611;-2.7848,-.2836,-.4146;-1.1276,1.3005,-.2292;-2.3649,1.9677,-.1775;.0074,1.8889,.3139;-2.4917,3.2189,.4024;-3.3217,-1.3356,.1759;-.1167,3.1518,.9164;-1.3461,3.8043,.959;1.8844,.6668,-.722;3.1303,-.0801,-.4444;3.6217,-.7558,.705;4.1074,-.3081,-1.4031;3.0342,-.9545,2.0566;6.3178,-1.5139,-1.4249;-.628,-.8074,-.7402;-4.4271,1.2375,-.5792;-1.7627,-.6671,-2.972;-.8913,.8688,-2.8637;-3.0194,2.0176,-2.7787;-3.834,.4502,-2.8894;-3.4501,3.7245,.4451;.7612,3.6135,1.3556;-1.4139,4.7762,1.4353;1.7758,1.2951,1.2216;4.1646,.011,-2.4314;3.6418,-1.6033,2.6857;7.1657,-1.0485,-.9205;6.3193,-1.2379,-2.478;6.3815,-2.5982,-1.3287; Gaussian 16 GINC-BELVIS18 APULGAR Optimization benzovindiflupyr CONF5 octanol EM64L-G16RevC.01 117 C1[X(C18H15Cl2F2N3O)] 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 0 383.11490639999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;6;7;8;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0Cl0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4131,-2.789,.5534;-5.0085,-1.4069,.6575;1.7614,-1.4816,1.9754;2.8834,.262,2.7199;1.452,.7724,-1.8724;1.2602,1.2217,.3544;5.0738,-1.0467,-.8259;4.7938,-1.3379,.4578;-1.3688,-.0341,-.914;-3.3869,1.0507,-.8306;-1.6841,.2709,-2.4184;-3.0596,1.0103,-2.3611;-2.7848,-.2836,-.4146;-1.1276,1.3005,-.2292;-2.3649,1.9677,-.1775;.0074,1.8889,.3139;-2.4917,3.2189,.4024;-3.3217,-1.3356,.1759;-.1167,3.1518,.9164;-1.3461,3.8043,.959;1.8844,.6668,-.722;3.1303,-.0801,-.4444;3.6217,-.7558,.705;4.1074,-.3081,-1.4031;3.0342,-.9545,2.0566;6.3178,-1.5139,-1.4249;-.628,-.8074,-.7402;-4.4271,1.2375,-.5792;-1.7627,-.6671,-2.972;-.8913,.8688,-2.8637;-3.0194,2.0176,-2.7787;-3.834,.4502,-2.8894;-3.4501,3.7245,.4451;.7612,3.6135,1.3556;-1.4139,4.7762,1.4353;1.7758,1.2951,1.2216;4.1646,.011,-2.4314;3.6418,-1.6033,2.6857;7.1657,-1.0485,-.9205;6.3193,-1.2379,-2.478;6.3815,-2.5982,-1.3287; Optimization benzovindiflupyr CONF5 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 35 35 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/benzovindiflupyr/octanol/CONF5/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 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 9 10 10 10 10 11 11 11 12 12 13 14 14 15 16 17 17 19 19 20 21 22 22 23 24 25 26 26 26 18 18 25 25 21 16 21 36 8 24 26 23 11 13 14 27 12 13 15 28 12 29 30 31 32 18 15 16 17 19 20 33 20 34 35 22 23 24 25 37 38 39 40 41 1.7551 1.7557 1.38 1.3937 1.2335 1.42 1.3624 1.0116 1.3457 1.3464 1.4576 1.3318 1.5671 1.5222 1.5193 1.0849 1.5656 1.5218 1.5206 1.0863 1.5626 1.092 1.0883 1.0912 1.0921 1.3204 1.4068 1.389 1.3849 1.4048 1.4018 1.0844 1.3925 1.0848 1.0844 1.4788 1.421 1.3878 1.4871 1.0781 1.089 1.0909 1.0887 1.0904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 21 8 8 24 7 11 11 11 13 13 14 12 12 12 13 13 15 9 9 9 12 12 29 10 10 10 11 11 31 9 9 10 9 9 15 10 10 14 6 6 14 15 15 20 1 1 2 16 16 20 17 17 19 5 5 6 21 21 23 8 8 22 7 7 22 3 3 3 4 4 23 7 7 7 39 39 40 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 36 36 24 26 26 23 13 14 27 14 27 27 13 15 28 15 28 28 12 29 30 29 30 30 11 31 32 31 32 32 10 18 18 15 16 16 14 17 17 14 19 19 20 33 33 2 13 13 20 34 34 19 35 35 6 22 22 23 24 24 22 25 25 22 37 37 4 23 38 23 38 38 39 40 41 40 41 41 124.9608 116.1035 118.2583 112.2316 120.0144 127.7506 105.4018 99.1897 107.0815 115.4657 98.267 117.7608 116.4555 99.3194 107.1516 115.5245 98.3614 117.8012 116.1294 103.5328 109.5083 110.6781 111.2059 113.3495 108.4752 103.4228 110.9812 109.7436 112.9783 111.3331 108.3224 97.7366 130.9638 131.2933 107.0736 132.693 120.2256 106.816 131.5446 121.6359 122.2111 119.2207 118.4433 117.9501 121.2433 120.7946 113.8747 123.0565 123.0686 120.8291 118.9954 120.1748 120.91 119.8408 119.2483 122.7776 120.9071 116.3151 133.1079 123.1222 103.7186 111.2277 117.2583 131.4565 107.4164 122.2198 130.363 105.1652 111.2192 108.7254 111.0183 107.783 112.597 109.6706 108.5096 109.4095 109.7539 109.7585 109.7185 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D114 D115 D116 D117 D118 D119 21 21 36 36 16 16 36 36 24 26 8 8 26 26 8 8 8 24 24 24 7 7 13 13 13 14 14 14 27 27 27 11 11 14 14 27 27 11 11 13 13 27 27 13 13 13 15 15 15 28 28 28 12 12 15 15 28 28 12 12 13 13 28 28 9 9 9 29 29 29 30 30 30 9 9 10 10 9 9 16 16 9 9 15 15 10 10 14 14 6 6 14 14 15 15 33 33 16 16 34 34 5 5 6 6 21 21 24 24 21 21 23 23 8 8 8 22 22 22 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 16 16 16 16 21 21 21 21 8 8 24 24 24 24 26 26 26 26 26 26 23 23 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 14 19 14 19 5 22 5 22 23 23 22 37 22 37 39 40 41 39 40 41 22 25 12 29 30 12 29 30 12 29 30 10 18 10 18 10 18 15 16 15 16 15 16 11 31 32 11 31 32 11 31 32 9 18 9 18 9 18 14 17 14 17 14 17 10 31 32 10 31 32 10 31 32 1 2 1 2 10 17 10 17 6 19 6 19 20 33 20 33 20 34 20 34 19 35 19 35 17 35 17 35 23 24 23 24 8 25 8 25 7 37 7 37 3 4 38 3 4 38 53.4927 -130.6359 -136.1416 39.7298 5.0768 -175.0697 -165.0991 14.7544 -0.5979 178.7781 0.6559 -179.6352 -178.6608 1.0482 -64.1551 175.965 56.2819 115.1144 -4.7654 -124.4486 0.3067 177.8643 34.5286 -84.1555 156.3025 -67.1306 174.1853 54.6433 161.3741 42.6901 -76.8519 -56.8961 122.2534 52.0198 -128.8307 177.838 -3.0125 69.4827 -111.5591 -32.8434 146.1148 -159.5722 19.386 -34.5381 -155.9621 84.3448 67.2836 -54.1404 -173.8335 -161.5601 77.0159 -42.6772 56.977 -122.1683 -52.0599 128.7949 -177.5607 3.294 -69.6936 110.9905 32.8191 -146.4967 159.487 -19.8288 -0.0084 120.0605 -117.7868 117.4957 -122.4355 -0.2827 -119.9753 0.0935 122.2463 0.7707 -179.3489 179.649 -0.4706 0.0258 179.4244 -179.088 0.3106 -2.5758 -178.4779 176.2716 0.3695 178.4144 -0.3292 -0.8163 -179.5599 -176.5539 3.135 -0.5264 179.1625 0.6545 -179.0001 179.404 -0.2506 0.0108 179.6674 -179.6745 -0.0178 -154.4876 22.4551 25.656 -157.4013 177.4353 0.3326 0.0706 -177.0321 -178.125 2.1981 -0.4221 179.9011 -124.3878 118.8805 -2.0703 52.5739 -64.1577 174.8914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00320 0.00399 0.00424 0.00475 0.00630 0.00760 0.00930 0.00945 0.01249 0.01411 0.01475 0.01741 0.01778 0.01883 0.01939 0.02231 0.02347 0.02354 0.02618 0.02672 0.02823 0.02924 0.03068 0.03687 0.03809 0.03929 0.04076 0.04184 0.04567 0.04772 0.04950 0.05171 0.05494 0.05785 0.05827 0.05878 0.05943 0.06171 0.06950 0.07053 0.08526 0.09604 0.10503 0.10789 0.11190 0.11631 0.11696 0.11730 0.12162 0.12571 0.12991 0.13254 0.14142 0.15666 0.15744 0.16251 0.16672 0.17763 0.18216 0.18374 0.18912 0.19296 0.19474 0.19580 0.19727 0.19881 0.20243 0.20522 0.21757 0.21851 0.22123 0.23266 0.23800 0.23971 0.24509 0.25295 0.25673 0.26340 0.28665 0.28829 0.29011 0.30473 0.31030 0.32589 0.33160 0.33479 0.33933 0.33938 0.34131 0.34453 0.34563 0.34679 0.34888 0.34995 0.35033 0.35378 0.35586 0.35716 0.36078 0.36738 0.37464 0.38293 0.39344 0.41147 0.42573 0.42898 0.44524 0.44952 0.45740 0.47207 0.48485 0.50776 0.52371 0.55961 0.63808 0.74766 Angle between quadratic step and forces= 83.94 degrees. 1 2 0.00047962 0.00000042 0.00000041 0.00000001 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 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 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2.14886 1.81023 1.94129 2.04655 2.29434 1.87477 2.13314 2.27526 1.83548 1.94115 1.89761 1.93761 1.88118 1.96519 1.91416 1.89385 1.90951 1.91558 1.91564 1.91495 0.93337 -2.28027 -2.37625 0.69329 0.08866 -3.05550 -2.88159 0.25743 -0.01038 3.11982 0.01139 -3.13522 -3.11773 0.01885 -1.12125 3.06959 0.98076 2.00700 -0.08534 -2.17417 0.00532 3.10432 0.60266 -1.46877 2.72802 -1.17163 3.04013 0.95373 2.81652 0.74510 -1.34129 -0.99302 2.13385 0.90794 -2.24838 3.10388 -0.05243 1.21272 -1.94716 -0.57322 2.55009 -2.78505 0.33825 -0.60277 -2.72201 1.47214 1.17434 -0.94490 -3.03394 -2.81974 1.34420 -0.74483 0.99441 -2.13238 -0.90865 2.24774 -3.09902 0.05737 -1.21636 1.93725 0.57284 -2.55673 2.78359 -0.34598 -0.00018 2.09541 -2.05581 2.05065 -2.13695 -0.00499 -2.09401 0.00158 2.13354 0.01339 -3.13029 3.13556 -0.00812 0.00042 3.13145 -3.12562 0.00541 -0.04483 -3.11491 3.07653 0.00645 3.11384 -0.00583 -0.01424 -3.13391 -3.08145 0.05471 -0.00918 3.12698 0.01142 -3.12414 3.13120 -0.00437 0.00018 3.13578 -3.13592 -0.00032 -2.69641 0.39179 0.44770 -2.74728 3.09680 0.00574 0.00123 -3.08983 -3.10881 0.03835 -0.00733 3.13983 -2.17108 2.07476 -0.03623 0.91752 -1.11982 3.05238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.003302 0.000480 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.188901e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 704 A 678 A 678 1090 704 102 102 2658.7604005424 41 41 41 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 -0.0469401748 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.942293 0.000000 4.599706 6.897381 0.000000 6.484943 8.325899 2.203044 0.000000 5.788547 7.272413 4.470137 4.837257 0.000000 5.442255 6.804286 3.191637 3.025097 2.279786 0.000000 7.809676 10.197172 4.359825 4.368435 4.185901 4.591486 0.000000 7.352197 9.804623 3.394050 3.365506 4.588136 4.364423 1.345691 0.000000 3.291443 4.195478 4.499120 5.601254 3.086366 3.177657 6.522233 6.446664 0.000000 4.196028 3.299009 6.386814 7.248809 4.957632 4.798937 8.716800 8.619169 2.292724 0.000000 4.327399 4.829878 5.852242 6.874951 3.222577 4.154746 7.066953 7.268083 1.567058 2.455320 0.000000 4.831854 4.330469 6.946661 7.854612 4.544172 5.106773 8.528727 8.668080 2.458330 1.565593 1.562602 0.000000 2.711449 2.712154 5.273997 6.500084 4.603399 4.384027 7.906262 7.701201 1.522161 1.521819 2.352559 2.353437 0.000000 4.357590 4.814322 4.576718 5.085610 3.103747 2.459353 6.657476 6.518879 1.519272 2.351358 2.482434 2.891656 2.300042 0.000000 4.812775 4.367364 5.793035 6.232891 4.344033 3.739147 8.052424 7.910642 2.354173 1.520605 2.892167 2.483433 2.302430 1.406753 0.000000 5.272435 6.011642 4.146965 4.087406 2.848368 1.419974 5.965282 5.774270 2.664477 3.678897 3.597873 4.163373 3.612071 1.389022 2.423975 0.000000 6.010315 5.272324 6.531374 6.557931 5.168528 4.250749 8.771652 8.593450 3.684595 2.650140 4.159353 3.582928 3.608498 2.437308 1.384857 2.832466 0.000000 1.755085 1.755692 5.394165 6.893988 5.605996 5.250273 8.459924 8.120405 2.587610 2.590655 3.463066 3.465268 1.320407 3.453556 3.457213 4.636730 4.635077 0.000000 6.379436 6.691611 5.110505 4.539196 3.987475 2.436645 6.899602 6.669408 3.881706 4.261565 4.677296 4.897738 4.548839 2.400303 2.766344 1.404763 2.430912 5.563846 0.000000 6.691379 6.376596 6.215393 5.791175 5.003897 3.718705 8.242180 8.024486 4.271083 3.866592 4.899618 4.665338 4.546200 2.780092 2.388000 2.432541 1.401775 5.561936 1.392472 0.000000 5.660156 7.329067 3.450610 3.606756 1.233530 1.362412 3.622011 3.724953 3.333338 5.286413 3.971023 5.219888 4.774872 3.117113 4.477247 2.467711 5.189283 5.649676 3.586676 4.806902 0.000000 6.249996 8.319489 3.113423 3.192287 2.362750 2.414439 2.203918 2.272321 4.523699 6.625817 5.215216 6.570870 5.918648 4.481206 5.870401 3.768775 6.573239 6.602146 4.779072 6.090637 1.478849 0.000000 6.369937 8.654899 2.366783 2.375042 3.699485 3.099961 2.129948 1.331842 5.295964 7.398832 6.241974 7.560384 6.520757 5.258958 6.635969 4.495574 7.298252 6.987636 5.411993 6.748214 2.660501 1.420976 0.000000 7.245643 9.410238 4.277286 4.338508 2.904939 3.679024 1.346387 2.234872 5.504752 7.637963 5.908269 7.349866 6.962765 5.600901 6.969366 4.958243 7.697293 7.664173 5.932455 7.227175 2.521079 1.387788 2.209178 0.000000 5.941195 8.176019 1.380049 1.393742 4.574151 3.283297 3.532291 2.408230 5.390548 7.320359 6.617426 7.778825 6.357491 5.256426 6.533056 4.503678 7.119688 6.639237 5.299986 6.560353 3.416316 2.651176 1.487119 3.679578 0.000000 9.042564 11.516627 5.685403 5.668206 5.394757 6.018983 1.457625 2.428563 7.844362 10.055437 8.258547 9.756156 9.240774 8.048837 9.437549 7.377185 10.165975 9.773094 8.285749 9.628192 4.990426 3.630116 3.518529 2.518025 4.818285 0.000000 2.964257 4.637040 3.679396 5.044357 2.846752 2.980037 5.707387 5.577850 1.084934 3.327545 2.257162 3.441509 2.243319 2.225741 3.321930 2.963916 4.581579 2.893834 4.322131 4.967020 2.912984 3.839356 4.489005 4.807498 4.610333 7.015075 0.000000 4.642368 2.976654 7.226113 8.079514 6.037552 5.763442 9.774680 9.629794 3.328991 1.086264 3.441008 2.257578 2.244533 3.318603 2.224208 4.570191 2.938546 2.900523 4.947728 4.294990 6.338820 7.672492 8.390795 8.712294 8.211143 11.123723 4.317505 0.000000 4.165823 4.924992 6.128559 7.405884 3.689927 4.875502 7.175472 7.429779 2.188844 3.189692 1.092000 2.206500 2.780685 3.434761 3.887724 4.523632 5.198010 3.575788 5.693191 5.968232 4.488095 5.538457 6.520766 6.086706 6.955552 8.270733 2.507630 4.056048 0.000000 5.231857 5.876167 5.998187 6.767087 2.546161 3.887158 6.588165 6.944232 2.201018 3.224117 1.088294 2.230272 3.303343 2.680108 3.255061 3.456220 4.330414 4.472740 4.483451 4.841233 3.511722 4.788147 5.978490 5.338994 6.553129 7.727750 2.718162 4.225714 1.769196 0.000000 5.880016 5.243233 7.596242 8.255957 4.729241 5.363377 8.871527 9.098444 3.226658 2.205742 2.227963 1.091227 3.307601 3.254794 2.682840 4.329297 3.441133 4.479433 4.833836 4.468000 5.486582 6.904221 7.995830 7.621847 8.298228 10.074143 4.225602 2.725408 2.970591 2.419938 0.000000 4.936020 4.172335 7.662024 8.753472 5.392607 6.088426 9.265411 9.425543 3.195938 2.190635 2.208161 1.092082 2.786410 3.889022 3.437413 5.204567 4.505947 3.584318 5.966629 5.678907 6.119224 7.400035 8.364353 8.114788 8.579541 10.443271 4.059492 2.511634 2.354895 2.972494 1.769938 0.000000 6.596408 5.367037 7.523663 7.568157 6.173869 5.334781 9.850727 9.674221 4.506249 2.963290 4.821391 3.923542 4.152929 3.424165 2.156733 3.916815 1.084379 5.068909 3.414885 2.167319 6.258515 7.652923 8.375641 8.763181 8.156976 11.240550 5.468817 2.861620 5.814641 5.064706 3.673171 4.689069 0.000000 7.191023 7.679892 5.229245 4.194986 4.355334 2.640497 6.713789 6.448594 4.795043 5.343630 5.603151 5.931938 5.558315 3.380659 3.851103 2.151169 3.412574 6.523405 1.084800 2.152742 3.776393 4.742862 5.262735 5.846898 5.150202 8.055888 5.085897 6.025476 6.589461 5.297773 5.825134 7.010123 4.310001 0.000000 7.681628 7.194211 7.038047 6.363525 5.931673 4.577535 9.006050 8.767711 5.353508 4.786136 5.934798 5.594889 5.559054 3.864344 3.375326 3.407974 2.157248 6.525314 2.142549 1.084416 5.693856 6.911260 7.516179 8.024384 7.280918 10.369418 6.043766 5.065551 7.012508 5.832903 5.286385 6.578327 2.496552 2.467591 0.000000 5.888366 7.324318 2.877265 2.130475 3.154592 1.011583 4.533588 4.077347 4.026923 5.561050 5.125452 6.024744 5.095946 3.245678 4.422132 2.074527 4.752273 5.830808 2.668709 4.013897 2.045598 2.549784 2.807229 3.859544 2.709512 5.960269 3.747997 6.459233 5.827333 4.897489 6.286440 7.006034 5.815062 2.534217 4.726237 0.000000 7.746963 9.782519 5.236683 5.314133 2.872346 4.202553 2.126725 3.249994 5.737825 7.789039 5.854551 7.293298 7.242171 5.875316 7.179382 5.323969 7.913795 8.040870 6.277079 7.500106 2.924243 2.241932 3.274044 1.078119 4.727767 2.823918 5.147681 8.874206 5.990449 5.146342 7.467112 8.023792 8.946956 6.237126 8.293209 4.549705 0.000000 6.528001 8.887122 2.013838 2.013872 5.587175 4.368940 3.832991 2.522201 6.366101 8.295307 7.611280 8.786931 7.256410 6.298896 7.551911 5.570459 8.129488 7.406866 6.314130 7.556708 4.455863 3.518482 2.154565 4.314318 1.089046 4.905746 5.531894 9.156283 7.880090 7.580063 9.345831 9.549227 9.148873 6.105949 8.235375 3.745205 5.391119 0.000000 9.846617 12.281313 6.146606 5.771352 6.071945 6.453975 2.094106 2.758493 8.594578 10.759799 9.072207 10.529498 9.992725 8.647212 10.024116 7.835363 10.640865 10.548465 8.605280 9.976659 5.556432 4.177275 3.909974 3.183509 5.093290 1.090911 7.799502 11.820958 9.169037 8.506911 10.797765 11.274638 11.719321 8.242137 10.634199 6.255627 3.523049 5.072557 0.000000 9.372869 11.754974 6.377051 6.408865 5.300817 6.298102 2.077842 3.309966 7.937362 10.107547 8.144652 9.645265 9.383695 8.182685 9.538568 7.576997 10.285664 10.000060 8.497872 9.797727 5.136108 3.955535 4.200108 2.629174 5.606690 1.088672 7.174246 11.190059 8.117206 7.521933 9.894492 10.300942 11.340701 8.314135 10.549177 6.383353 2.490914 5.828115 1.782722 0.000000 8.995767 11.623095 5.788712 6.067029 5.996372 6.606927 2.090454 2.701971 8.173937 10.439560 8.629822 10.159745 9.498122 8.531971 9.933419 7.966210 10.750368 9.899966 8.962690 10.292805 5.590341 4.206374 3.891900 3.228276 5.036526 1.090395 7.258487 11.493443 8.529809 8.201800 10.572885 10.774296 11.823011 8.796501 11.081022 6.547890 3.596999 4.961010 1.784180 1.781911 0.000000 C18H15Cl2F2N3O 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 0 383.11490639999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;6;7;8;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0Cl0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2069,-3.0619,-.1416;4.9088,-1.9389,-.4505;-1.8609,-1.6194,-1.7319;-2.8409,.0879,-2.7209;-1.3059,1.1342,1.7454;-1.1083,1.2371,-.5235;-5.0839,-.4981,.9816;-4.8482,-.9956,-.2464;1.422,-.0434,.9101;3.5238,.8394,.6659;1.7837,.4484,2.3534;3.2161,1.0501,2.1865;2.8044,-.4841,.45;1.2856,1.1934,.0383;2.5744,1.7367,-.1123;.1972,1.7924,-.5828;2.7991,2.8748,-.8687;3.2412,-1.6531,.0184;.4199,2.939,-1.3634;1.6996,3.4699,-1.5028;-1.762,.9003,.6234;-3.0708,.2315,.4598;-3.6344,-.5589,-.5779;-4.05,.2303,1.4432;-3.0853,-1.0018,-1.887;-6.3546,-.7642,1.6444;.6156,-.7669,.8522;4.5724,.8973,.3882;1.79,-.4026,3.0377;1.051,1.1708,2.7081;3.2679,2.107,2.4528;3.9475,.5079,2.7895;3.7963,3.2842,-.9863;-.4217,3.4061,-1.8637;1.8431,4.3527,-2.1159;-1.628,1.2281,-1.3913;-4.0652,.6991,2.414;-3.7549,-1.6801,-2.4138;-7.1669,-.3055,1.079;-6.3175,-.3391,2.646;-6.5117,-1.8414,1.7075; 0.2792962 0.1063806 0.0961542 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 678 RedAO= T EigKep= 1.35D-06 NBF= 678 NBsUse= 673 1.00D-06 EigRej= 8.34D-07 NBFU= 673 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 691 691 691 691 691 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2054.90937174349 -2054.90937174349 0.000000000001 -2054.90937174 2 2.048201633286e+03 -1.015739887500e+04 3.395576202520e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773863592 LenY= 3773367272 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12716 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 5.82D-14 1.00D-09 XBig12= 3.02D+02 7.54D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.82D-14 1.00D-09 XBig12= 5.82D+01 1.13D+00. 123 vectors produced by pass 2 Test12= 5.82D-14 1.00D-09 XBig12= 6.18D-01 1.06D-01. 123 vectors produced by pass 3 Test12= 5.82D-14 1.00D-09 XBig12= 3.30D-03 5.79D-03. 123 vectors produced by pass 4 Test12= 5.82D-14 1.00D-09 XBig12= 1.02D-05 3.00D-04. 120 vectors produced by pass 5 Test12= 5.82D-14 1.00D-09 XBig12= 2.16D-08 1.01D-05. 59 vectors produced by pass 6 Test12= 5.82D-14 1.00D-09 XBig12= 3.09D-11 4.28D-07. 3 vectors produced by pass 7 Test12= 5.82D-14 1.00D-09 XBig12= 4.13D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 797 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 352.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.424 23.374 341.178 -16.892 -14.469 308.628 435.709 27.543 376.325 -13.449 -12.247 355.947 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT130582.300S 2022-07-25T02:46:47.000 -101.56884 -101.56833 -24.70257 -24.69990 -19.10370 -14.41660 -14.35776 -14.35423 -10.35082 -10.29623 -10.28168 -10.22775 -10.22742 -10.22472 -10.21239 -10.20381 -10.19862 -10.19436 -10.19426 -10.18635 -10.18531 -10.17889 -10.17831 -10.17671 -10.17064 -10.16784 -9.48320 -9.48272 -7.24803 -7.24756 -7.23781 -7.23769 -7.23732 -7.23719 -1.26549 -1.20867 -1.08159 -1.05472 -0.94898 -0.92461 -0.89695 -0.87508 -0.84114 -0.83932 -0.81805 -0.76806 -0.75773 -0.74852 -0.74130 -0.72359 -0.70223 -0.66487 -0.65062 -0.61933 -0.60892 -0.60263 -0.58245 -0.57430 -0.56087 -0.55954 -0.54957 -0.54377 -0.53018 -0.51427 -0.50378 -0.49541 -0.48973 -0.48304 -0.46876 -0.46346 -0.45333 -0.45013 -0.44154 -0.43926 -0.43452 -0.43165 -0.42725 -0.42263 -0.41981 -0.41120 -0.40315 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1.92761 1.93016 1.93975 1.94771 1.95227 1.96131 1.97528 1.98319 1.99218 1.99281 1.99738 2.00650 2.01995 2.02695 2.03994 2.04328 2.05319 2.06613 2.06977 2.08013 2.08236 2.09482 2.10762 2.14206 2.14726 2.16096 2.16885 2.18089 2.19406 2.19817 2.20420 2.21518 2.24803 2.26064 2.26457 2.26928 2.27974 2.29409 2.30786 2.31500 2.33239 2.33834 2.34989 2.36143 2.37440 2.38986 2.39182 2.40534 2.43452 2.43916 2.44596 2.46599 2.46992 2.48008 2.49052 2.49964 2.50788 2.52095 2.53128 2.53562 2.54941 2.55855 2.57683 2.59011 2.59259 2.60901 2.61930 2.63812 2.65227 2.65549 2.68189 2.70567 2.71174 2.71942 2.72388 2.72866 2.74081 2.74127 2.75292 2.76955 2.77619 2.77854 2.78471 2.78764 2.79075 2.80442 2.81095 2.82813 2.83981 2.85939 2.86307 2.87236 2.88146 2.89452 2.90066 2.91146 2.93063 2.93642 2.94302 2.96299 2.97378 2.97769 2.99701 3.00654 3.01853 3.02556 3.03072 3.04370 3.05234 3.05832 3.07212 3.07946 3.08953 3.11478 3.15318 3.16265 3.17478 3.22156 3.23351 3.25368 3.26152 3.28457 3.29792 3.35830 3.36545 3.38591 3.39682 3.41847 3.42475 3.45429 3.46098 3.48845 3.53740 3.58811 3.59614 3.62383 3.66525 3.67302 3.68593 3.68838 3.72698 3.74389 3.77011 3.77461 3.79276 3.81986 3.83110 3.84416 3.85395 3.89535 3.92936 3.96695 3.98284 4.00345 4.00918 4.03660 4.05473 4.05843 4.07507 4.13416 4.14203 4.17180 4.19489 4.21424 4.24568 4.28689 4.32311 4.35753 4.36383 4.37438 4.59702 4.76580 4.85835 4.87435 4.89161 4.98719 5.10927 5.13734 5.30434 5.44028 5.82528 6.35785 6.38857 6.40765 6.46356 6.56689 6.66828 9.76485 9.80023 23.50365 23.61610 23.67124 23.75989 23.87524 23.88009 23.89789 23.92684 23.95015 23.96166 23.97239 23.98393 24.08514 24.09974 24.11175 24.15331 24.21365 24.23358 25.81792 25.89669 26.00190 26.11469 26.46753 26.65638 35.50145 35.57119 35.66019 50.04123 66.76717 66.83057 215.75628 215.79508 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 Cl Cl F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.548562 0.481836 -0.097731 -0.137409 -0.383450 0.104446 0.074599 -0.156992 -0.507423 0.096280 -0.391905 -0.615122 -0.317564 -0.109270 -0.243205 -0.061052 0.178468 -0.172073 -0.139743 -0.133390 -0.597042 1.234235 -0.971569 0.022785 -0.235863 -0.287555 0.185037 0.172011 0.158879 0.171001 0.158517 0.161113 0.148598 0.153563 0.161858 0.332781 0.184253 0.244486 0.201538 0.182953 0.200558 -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 F F O N N N C C C C C C C C C C C C C C C C C C 0.548562 0.481836 -0.097731 -0.137409 -0.383450 0.437226 0.074599 -0.156992 -0.322386 0.268291 -0.062026 -0.295492 -0.317564 -0.109270 -0.243205 -0.061052 0.327066 -0.172073 0.013819 0.028468 -0.597042 1.234235 -0.971569 0.207038 0.008623 0.297493 -0.00000 -2.48865649e+00 9.77035621e-01 7.37255737e-01 4.06424004e+02 2.33742173e+01 3.41177609e+02 -1.68916194e+01 -1.44687414e+01 3.08627988e+02 -0.0016 -0.0006 0.0006 1.4212 6.6849 9.3018 19.6273 20.8438 36.4833 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6182 20.3595 36.4686 48.0766 52.1886 61.9527 73.0957 79.7089 103.5302 121.9332 138.1008 152.1275 161.9149 169.4411 198.5101 214.4150 230.0534 234.7327 249.4768 271.5607 278.6194 355.9618 375.9929 376.8929 409.8223 415.5946 439.2412 445.1306 473.0960 512.8873 538.5070 545.8244 553.7422 576.2929 586.6214 614.1096 635.3841 666.5748 714.8628 720.6522 721.1727 737.2522 770.6989 773.2847 798.6609 805.0842 810.6812 833.8575 834.4929 850.7247 868.2842 872.5286 889.1729 905.7825 920.3883 930.5678 950.3899 976.7756 985.1769 990.0754 1024.6185 1059.7067 1068.3013 1078.6218 1091.7366 1131.0544 1137.9048 1149.3246 1154.3288 1164.1847 1171.3641 1191.1966 1194.7407 1201.8666 1212.4694 1239.7881 1259.9606 1270.8009 1281.0315 1298.7250 1314.8248 1319.0902 1323.5202 1354.7284 1362.1350 1375.5374 1425.2198 1446.4112 1454.8772 1465.7656 1474.7532 1480.4640 1495.7454 1500.7952 1506.6312 1518.1263 1543.1082 1573.2641 1628.5598 1648.9307 1661.1382 1736.5235 3052.8225 3059.2737 3066.3701 3099.6792 3133.4902 3134.0755 3143.9128 3145.4205 3159.9719 3162.2634 3166.4421 3176.4742 3188.1305 3269.3603 3584.2008 8.6987 7.9783 6.8300 5.1120 1.2403 7.9646 15.3342 8.3168 7.5162 5.5447 6.7628 3.9685 6.9814 5.1425 5.3294 2.9720 8.2141 3.1037 4.9821 5.7693 5.4182 8.2217 6.5495 12.4913 6.4058 6.8051 5.3378 5.5124 4.8355 3.1960 2.8273 1.9609 5.2264 5.6536 4.5626 5.0499 4.2205 4.9503 4.9148 7.0196 7.2574 4.8731 4.8740 1.6558 4.3057 4.8097 2.6683 6.1581 4.9769 1.9328 1.6221 2.3909 3.9547 2.2379 2.1650 2.6998 8.6640 3.3263 2.4660 1.5545 6.7351 6.2107 2.5748 1.9955 1.6068 1.6001 2.1230 1.3308 2.2328 1.2788 2.2528 1.3217 2.1754 1.5047 1.5587 1.2573 2.6278 2.4636 1.7577 1.7386 1.6712 1.5831 2.8768 1.1239 1.9801 4.1495 3.1250 1.9235 2.1874 1.0429 1.4754 1.0797 1.1553 2.3343 3.6467 2.1574 2.4812 5.0371 5.7752 6.3472 7.6697 11.2749 1.0607 1.0325 1.0657 1.1067 1.1069 1.1012 1.0905 1.0901 1.1055 1.0901 1.0872 1.0918 1.0970 1.1006 1.0778 0.0020 0.0019 0.0054 0.0070 0.0020 0.0180 0.0483 0.0311 0.0475 0.0486 0.0760 0.0541 0.1078 0.0870 0.1237 0.0805 0.2561 0.1008 0.1827 0.2507 0.2478 0.6138 0.5455 1.0454 0.6339 0.6925 0.6068 0.6435 0.6377 0.4953 0.4831 0.3442 0.9442 1.1063 0.9251 1.1221 1.0039 1.2959 1.4798 2.1479 2.2239 1.5606 1.7057 0.5833 1.6181 1.8368 1.0332 2.5228 2.0420 0.8242 0.7205 1.0724 1.8422 1.0818 1.0805 1.3775 4.6108 1.8698 1.4102 0.8978 4.1660 4.1093 1.7314 1.3678 1.1284 1.2061 1.6196 1.0357 1.7529 1.0211 1.8212 1.1049 1.8295 1.2806 1.3501 1.1387 2.4579 2.3441 1.6995 1.7278 1.7022 1.6230 2.9690 1.2153 2.1646 4.6258 3.7399 2.3709 2.7279 1.3202 1.8906 1.3943 1.5229 3.0978 4.8771 2.9296 3.4810 7.3458 9.0245 10.1680 12.4692 20.0321 5.8244 5.6935 5.9041 6.2646 6.4035 6.3731 6.3505 6.3544 6.5036 6.4228 6.4227 6.4906 6.5696 6.9311 8.1579 1.8247 0.4678 2.6381 0.1775 0.2542 1.6530 1.9743 2.7068 8.2182 2.6869 2.9555 2.4982 10.3574 1.5924 9.3795 4.5744 2.9281 5.9286 7.9899 7.1570 3.8742 27.9461 0.9806 4.8085 2.1049 5.0661 11.3310 16.9594 21.3455 41.2147 26.2715 55.2957 9.1131 22.3456 11.2428 4.0579 0.9861 47.7436 5.8676 5.5624 11.7115 29.9832 40.1153 54.5656 44.7505 17.9196 113.0351 158.2536 81.4540 12.4498 14.3115 3.0682 7.9980 3.1842 2.1209 13.5948 307.6867 8.7338 7.8872 3.5497 127.5528 50.1706 7.9244 7.1479 70.6938 29.9827 79.5519 0.7663 54.1478 4.2027 5.3175 16.1090 143.6379 24.4955 2.8344 0.4282 13.2524 75.5779 85.9012 56.9501 106.5250 1.5483 51.4328 6.1404 25.4472 23.7760 16.1987 67.4870 21.8482 22.7172 40.7579 0.7469 2.1591 86.0412 44.6820 88.2116 472.2982 349.0300 31.8490 24.6182 482.5814 33.1297 46.4155 33.1483 62.5236 27.0933 8.6221 28.4249 14.4716 23.5422 3.9916 12.2823 1.8306 14.8375 20.7366 8.2782 170.9591 0.21 -0.03 -0.06 0.16 0.11 0.01 -0.20 -0.13 0.01 -0.05 -0.05 -0.00 0.01 -0.11 -0.01 0.01 -0.12 -0.01 -0.11 0.16 -0.01 -0.15 0.13 -0.00 0.05 -0.07 -0.01 0.02 0.02 0.03 0.01 -0.08 0.00 -0.01 -0.02 0.03 0.08 -0.01 0.00 0.01 -0.06 0.00 -0.01 -0.01 0.03 -0.00 -0.09 0.00 -0.04 0.01 0.05 0.14 0.02 -0.01 -0.03 -0.07 0.02 -0.05 -0.02 0.04 -0.01 -0.08 -0.01 -0.05 -0.00 -0.01 -0.11 0.03 -0.00 -0.05 0.08 -0.01 -0.14 -0.02 0.00 -0.14 0.28 -0.02 0.08 -0.10 -0.04 0.02 0.07 0.05 0.04 -0.09 -0.02 -0.03 -0.12 0.00 -0.06 -0.02 0.05 0.00 0.01 0.03 -0.05 0.05 0.07 -0.04 -0.09 0.01 -0.07 -0.01 0.05 0.00 -0.09 -0.01 -0.02 0.09 -0.02 -0.20 0.03 0.00 -0.09 0.40 0.01 -0.09 0.23 0.00 -0.26 0.30 -0.06 -0.05 0.03 -0.14 -0.04 0.02 -0.09 0.16 -0.12 0.26 0.16 -0.24 0.03 -0.04 0.09 0.02 -0.00 0.03 0.02 -0.04 0.09 -0.05 0.04 -0.03 0.01 -0.02 -0.01 -0.02 -0.02 -0.02 0.02 -0.03 -0.05 -0.00 -0.03 -0.06 0.02 -0.03 -0.00 -0.03 -0.01 0.01 0.02 -0.01 0.01 0.04 -0.00 0.03 0.03 -0.00 0.03 0.07 -0.04 0.01 -0.08 0.00 0.05 0.06 0.00 0.05 0.08 -0.02 0.05 0.02 -0.01 0.04 0.01 0.06 -0.06 0.05 -0.07 0.13 -0.05 0.15 -0.17 0.12 -0.08 0.14 -0.10 -0.03 -0.00 -0.04 -0.02 -0.01 0.03 -0.04 -0.07 -0.02 -0.03 -0.05 0.01 -0.02 -0.07 0.05 -0.03 -0.08 0.01 0.00 0.03 0.08 0.00 0.07 0.06 0.01 0.07 0.10 0.02 -0.03 0.00 -0.13 0.22 -0.10 0.20 -0.24 0.15 -0.06 -0.04 -0.27 -0.19 0.35 -0.19 -0.01 0.14 0.11 0.02 -0.00 -0.15 0.05 0.01 0.13 -0.05 -0.02 -0.04 -0.10 -0.04 -0.02 -0.03 0.24 -0.11 0.02 0.00 -0.11 0.08 -0.02 0.10 0.03 -0.05 0.10 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Gaussian 16 25-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C18H15Cl2F2N3O)] 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 0 383.11490639999977 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/benzovindiflupyr/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 benzovindiflupyr CONF5 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 35 35 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 704 A 678 A 678 1090 704 102 102 2658.7604005424 41 41 41 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 -0.0469401748 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.942293 0.000000 4.599706 6.897381 0.000000 6.484943 8.325899 2.203044 0.000000 5.788547 7.272413 4.470137 4.837257 0.000000 5.442255 6.804286 3.191637 3.025097 2.279786 0.000000 7.809676 10.197172 4.359825 4.368435 4.185901 4.591486 0.000000 7.352197 9.804623 3.394050 3.365506 4.588136 4.364423 1.345691 0.000000 3.291443 4.195478 4.499120 5.601254 3.086366 3.177657 6.522233 6.446664 0.000000 4.196028 3.299009 6.386814 7.248809 4.957632 4.798937 8.716800 8.619169 2.292724 0.000000 4.327399 4.829878 5.852242 6.874951 3.222577 4.154746 7.066953 7.268083 1.567058 2.455320 0.000000 4.831854 4.330469 6.946661 7.854612 4.544172 5.106773 8.528727 8.668080 2.458330 1.565593 1.562602 0.000000 2.711449 2.712154 5.273997 6.500084 4.603399 4.384027 7.906262 7.701201 1.522161 1.521819 2.352559 2.353437 0.000000 4.357590 4.814322 4.576718 5.085610 3.103747 2.459353 6.657476 6.518879 1.519272 2.351358 2.482434 2.891656 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7.799502 11.820958 9.169037 8.506911 10.797765 11.274638 11.719321 8.242137 10.634199 6.255627 3.523049 5.072557 0.000000 9.372869 11.754974 6.377051 6.408865 5.300817 6.298102 2.077842 3.309966 7.937362 10.107547 8.144652 9.645265 9.383695 8.182685 9.538568 7.576997 10.285664 10.000060 8.497872 9.797727 5.136108 3.955535 4.200108 2.629174 5.606690 1.088672 7.174246 11.190059 8.117206 7.521933 9.894492 10.300942 11.340701 8.314135 10.549177 6.383353 2.490914 5.828115 1.782722 0.000000 8.995767 11.623095 5.788712 6.067029 5.996372 6.606927 2.090454 2.701971 8.173937 10.439560 8.629822 10.159745 9.498122 8.531971 9.933419 7.966210 10.750368 9.899966 8.962690 10.292805 5.590341 4.206374 3.891900 3.228276 5.036526 1.090395 7.258487 11.493443 8.529809 8.201800 10.572885 10.774296 11.823011 8.796501 11.081022 6.547890 3.596999 4.961010 1.784180 1.781911 0.000000 C18H15Cl2F2N3O 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 0 383.11490639999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;6;7;8;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0Cl0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2069,-3.0619,-.1416;4.9088,-1.9389,-.4505;-1.8609,-1.6194,-1.7319;-2.8409,.0879,-2.7209;-1.3059,1.1342,1.7454;-1.1083,1.2371,-.5235;-5.0839,-.4981,.9816;-4.8482,-.9956,-.2464;1.422,-.0434,.9101;3.5238,.8394,.6659;1.7837,.4484,2.3534;3.2161,1.0501,2.1865;2.8044,-.4841,.45;1.2856,1.1934,.0383;2.5744,1.7367,-.1123;.1972,1.7924,-.5828;2.7991,2.8748,-.8687;3.2412,-1.6531,.0184;.4199,2.939,-1.3634;1.6996,3.4699,-1.5028;-1.762,.9003,.6234;-3.0708,.2315,.4598;-3.6344,-.5589,-.5779;-4.05,.2303,1.4432;-3.0853,-1.0018,-1.887;-6.3546,-.7642,1.6444;.6156,-.7669,.8522;4.5724,.8973,.3882;1.79,-.4026,3.0377;1.051,1.1708,2.7081;3.2679,2.107,2.4528;3.9475,.5079,2.7895;3.7963,3.2842,-.9863;-.4217,3.4061,-1.8637;1.8431,4.3527,-2.1159;-1.628,1.2281,-1.3913;-4.0652,.6991,2.414;-3.7549,-1.6801,-2.4138;-7.1669,-.3055,1.079;-6.3175,-.3391,2.646;-6.5117,-1.8414,1.7075; 0.2792962 0.1063806 0.0961542 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 678 RedAO= T EigKep= 1.35D-06 NBF= 678 NBsUse= 673 1.00D-06 EigRej= 8.34D-07 NBFU= 673 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 691 691 691 691 691 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2054.90937174351 -2054.90937174349 0.000000000025 -2054.90937174 2 2.048201633179e+03 -1.015739887508e+04 3.395576202710e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773863592 LenY= 3773367272 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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2.16885 2.18089 2.19406 2.19817 2.20420 2.21518 2.24803 2.26064 2.26457 2.26928 2.27974 2.29409 2.30786 2.31500 2.33239 2.33834 2.34989 2.36143 2.37440 2.38986 2.39182 2.40534 2.43452 2.43916 2.44596 2.46599 2.46992 2.48008 2.49052 2.49964 2.50788 2.52095 2.53128 2.53562 2.54941 2.55855 2.57683 2.59011 2.59259 2.60901 2.61930 2.63812 2.65227 2.65549 2.68189 2.70567 2.71174 2.71942 2.72388 2.72866 2.74081 2.74127 2.75292 2.76955 2.77619 2.77854 2.78471 2.78764 2.79075 2.80442 2.81095 2.82813 2.83981 2.85939 2.86307 2.87236 2.88146 2.89452 2.90066 2.91146 2.93063 2.93642 2.94302 2.96299 2.97378 2.97769 2.99701 3.00654 3.01853 3.02556 3.03072 3.04370 3.05234 3.05832 3.07212 3.07946 3.08953 3.11478 3.15318 3.16265 3.17478 3.22156 3.23351 3.25368 3.26152 3.28457 3.29792 3.35830 3.36545 3.38591 3.39682 3.41847 3.42475 3.45429 3.46098 3.48845 3.53740 3.58811 3.59614 3.62383 3.66525 3.67302 3.68593 3.68838 3.72698 3.74389 3.77011 3.77461 3.79276 3.81986 3.83110 3.84416 3.85395 3.89535 3.92936 3.96695 3.98284 4.00345 4.00918 4.03660 4.05473 4.05843 4.07507 4.13416 4.14203 4.17180 4.19489 4.21424 4.24568 4.28689 4.32311 4.35753 4.36383 4.37438 4.59702 4.76580 4.85835 4.87435 4.89161 4.98719 5.10927 5.13734 5.30434 5.44028 5.82528 6.35785 6.38857 6.40765 6.46356 6.56689 6.66828 9.76485 9.80023 23.50365 23.61610 23.67124 23.75989 23.87524 23.88009 23.89789 23.92684 23.95015 23.96166 23.97239 23.98393 24.08514 24.09974 24.11175 24.15331 24.21365 24.23358 25.81792 25.89669 26.00190 26.11469 26.46753 26.65638 35.50145 35.57119 35.66019 50.04123 66.76717 66.83057 215.75628 215.79508 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 Cl Cl F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.548562 0.481836 -0.097731 -0.137409 -0.383450 0.104446 0.074599 -0.156992 -0.507423 0.096280 -0.391905 -0.615122 -0.317564 -0.109270 -0.243205 -0.061052 0.178468 -0.172073 -0.139743 -0.133390 -0.597042 1.234235 -0.971569 0.022785 -0.235863 -0.287555 0.185037 0.172011 0.158879 0.171001 0.158517 0.161113 0.148598 0.153563 0.161858 0.332781 0.184253 0.244486 0.201538 0.182953 0.200558 -0.00000 -6.3255 2.4834 1.8739 7.0492 -120.3099 -166.1188 -161.0553 13.8334 -11.2963 -8.3306 28.8514 -16.9575 -11.8939 13.8334 -11.2963 -8.3306 -289.4607 0.2179 -7.4149 -22.9206 25.3170 116.4657 -46.2273 -15.5199 -33.2218 -0.4589 -8581.1945 -3008.0128 -1757.0637 237.1732 -652.0543 79.8541 -75.0214 -13.7612 27.9081 -2235.4452 -1760.7768 -755.1536 -33.0396 -1.2317 39.0865 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 APULGAR 2022-07-25T00:00:00.000 0 Wavefunction benzovindiflupyr CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2054.9093717 RMSD=3.270e-10 Dipole=2.5649603,0.6435123,-0.8357189 Quadrupole=19.4537722,-8.5641342,-10.889638,-14.0682022,-5.7943173,6.8284031 PG=C01 [X(C18H15Cl2F2N3O1)] 0 -2.4130930458 -2.7889637405 0.5534432751 0 -5.0085007144 -1.4068912281 0.6574832584 0 1.7613928218 -1.4816431679 1.9753688707 0 2.8833877621 0.2619731535 2.7199051603 0 1.4520040305 0.7724095014 -1.8724417308 0 1.2602439612 1.2216614545 0.3544001422 0 5.073770915 -1.0467423635 -0.8258963497 0 4.7938448533 -1.337864419 0.4577598765 0 -1.3687635467 -0.0340692677 -0.9140480189 0 -3.3869337246 1.0506498948 -0.8306281521 0 -1.6841418795 0.2709294461 -2.4184354974 0 -3.0595521735 1.0103082122 -2.3610779323 0 -2.7848180548 -0.2836194277 -0.4145588023 0 -1.127562024 1.3004701747 -0.2292016141 0 -2.3649063659 1.9677441062 -0.1774520095 0 0.0074430949 1.8888751035 0.3138674914 0 -2.4917480438 3.2189384375 0.4024205182 0 -3.3216650555 -1.3356033552 0.1758647382 0 -0.116744118 3.1517638703 0.9164037463 0 -1.3460993732 3.8043361967 0.9589925712 0 1.8844040107 0.6667666847 -0.7220215389 0 3.1302541066 -0.0800739953 -0.4443884955 0 3.6217389915 -0.7557570199 0.7049889917 0 4.1073659014 -0.3080928895 -1.4031458586 0 3.0342050034 -0.9544919356 2.0565920397 0 6.3177865539 -1.5139190214 -1.4249314988 0 -0.62795267 -0.8074145741 -0.7402160331 0 -4.4270530723 1.2375228727 -0.5792318616 0 -1.7627140524 -0.6670814496 -2.9719931439 0 -0.8912768275 0.8688005788 -2.8637431499 0 -3.0194313349 2.0176402563 -2.7787474792 0 -3.834037604 0.4502034939 -2.889376033 0 -3.4501021986 3.7245198706 0.4451125389 0 0.7611781457 3.6134919577 1.3555526412 0 -1.4138677854 4.7761675299 1.4353429609 0 1.7757855223 1.29510949 1.2216497165 0 4.1646243189 0.0110447558 -2.4313549059 0 3.6418456389 -1.6033027438 2.685749146 0 7.1657374255 -1.0484747967 -0.9205220717 0 6.319317217 -1.2378631169 -2.4780208815 0 6.3814973457 -2.5981921953 -1.3287399585 Gaussian 16 25-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C18H15Cl2F2N3O)] 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 0 383.11490639999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;6;7;8;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0Cl0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4131,-2.789,.5534;-5.0085,-1.4069,.6575;1.7614,-1.4816,1.9754;2.8834,.262,2.7199;1.452,.7724,-1.8724;1.2602,1.2217,.3544;5.0738,-1.0467,-.8259;4.7938,-1.3379,.4578;-1.3688,-.0341,-.914;-3.3869,1.0507,-.8306;-1.6841,.2709,-2.4184;-3.0596,1.0103,-2.3611;-2.7848,-.2836,-.4146;-1.1276,1.3005,-.2292;-2.3649,1.9677,-.1775;.0074,1.8889,.3139;-2.4917,3.2189,.4024;-3.3217,-1.3356,.1759;-.1167,3.1518,.9164;-1.3461,3.8043,.959;1.8844,.6668,-.722;3.1303,-.0801,-.4444;3.6217,-.7558,.705;4.1074,-.3081,-1.4031;3.0342,-.9545,2.0566;6.3178,-1.5139,-1.4249;-.628,-.8074,-.7402;-4.4271,1.2375,-.5792;-1.7627,-.6671,-2.972;-.8913,.8688,-2.8637;-3.0194,2.0176,-2.7787;-3.834,.4502,-2.8894;-3.4501,3.7245,.4451;.7612,3.6135,1.3556;-1.4139,4.7762,1.4353;1.7758,1.2951,1.2216;4.1646,.011,-2.4314;3.6418,-1.6033,2.6857;7.1657,-1.0485,-.9205;6.3193,-1.2379,-2.478;6.3815,-2.5982,-1.3287; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/benzovindiflupyr/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 benzovindiflupyr CONF5 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 35 35 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 704 A 678 A 678 1090 704 102 102 2658.7604005424 41 41 41 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 -0.0469401748 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.942293 0.000000 4.599706 6.897381 0.000000 6.484943 8.325899 2.203044 0.000000 5.788547 7.272413 4.470137 4.837257 0.000000 5.442255 6.804286 3.191637 3.025097 2.279786 0.000000 7.809676 10.197172 4.359825 4.368435 4.185901 4.591486 0.000000 7.352197 9.804623 3.394050 3.365506 4.588136 4.364423 1.345691 0.000000 3.291443 4.195478 4.499120 5.601254 3.086366 3.177657 6.522233 6.446664 0.000000 4.196028 3.299009 6.386814 7.248809 4.957632 4.798937 8.716800 8.619169 2.292724 0.000000 4.327399 4.829878 5.852242 6.874951 3.222577 4.154746 7.066953 7.268083 1.567058 2.455320 0.000000 4.831854 4.330469 6.946661 7.854612 4.544172 5.106773 8.528727 8.668080 2.458330 1.565593 1.562602 0.000000 2.711449 2.712154 5.273997 6.500084 4.603399 4.384027 7.906262 7.701201 1.522161 1.521819 2.352559 2.353437 0.000000 4.357590 4.814322 4.576718 5.085610 3.103747 2.459353 6.657476 6.518879 1.519272 2.351358 2.482434 2.891656 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9.042564 11.516627 5.685403 5.668206 5.394757 6.018983 1.457625 2.428563 7.844362 10.055437 8.258547 9.756156 9.240774 8.048837 9.437549 7.377185 10.165975 9.773094 8.285749 9.628192 4.990426 3.630116 3.518529 2.518025 4.818285 0.000000 2.964257 4.637040 3.679396 5.044357 2.846752 2.980037 5.707387 5.577850 1.084934 3.327545 2.257162 3.441509 2.243319 2.225741 3.321930 2.963916 4.581579 2.893834 4.322131 4.967020 2.912984 3.839356 4.489005 4.807498 4.610333 7.015075 0.000000 4.642368 2.976654 7.226113 8.079514 6.037552 5.763442 9.774680 9.629794 3.328991 1.086264 3.441008 2.257578 2.244533 3.318603 2.224208 4.570191 2.938546 2.900523 4.947728 4.294990 6.338820 7.672492 8.390795 8.712294 8.211143 11.123723 4.317505 0.000000 4.165823 4.924992 6.128559 7.405884 3.689927 4.875502 7.175472 7.429779 2.188844 3.189692 1.092000 2.206500 2.780685 3.434761 3.887724 4.523632 5.198010 3.575788 5.693191 5.968232 4.488095 5.538457 6.520766 6.086706 6.955552 8.270733 2.507630 4.056048 0.000000 5.231857 5.876167 5.998187 6.767087 2.546161 3.887158 6.588165 6.944232 2.201018 3.224117 1.088294 2.230272 3.303343 2.680108 3.255061 3.456220 4.330414 4.472740 4.483451 4.841233 3.511722 4.788147 5.978490 5.338994 6.553129 7.727750 2.718162 4.225714 1.769196 0.000000 5.880016 5.243233 7.596242 8.255957 4.729241 5.363377 8.871527 9.098444 3.226658 2.205742 2.227963 1.091227 3.307601 3.254794 2.682840 4.329297 3.441133 4.479433 4.833836 4.468000 5.486582 6.904221 7.995830 7.621847 8.298228 10.074143 4.225602 2.725408 2.970591 2.419938 0.000000 4.936020 4.172335 7.662024 8.753472 5.392607 6.088426 9.265411 9.425543 3.195938 2.190635 2.208161 1.092082 2.786410 3.889022 3.437413 5.204567 4.505947 3.584318 5.966629 5.678907 6.119224 7.400035 8.364353 8.114788 8.579541 10.443271 4.059492 2.511634 2.354895 2.972494 1.769938 0.000000 6.596408 5.367037 7.523663 7.568157 6.173869 5.334781 9.850727 9.674221 4.506249 2.963290 4.821391 3.923542 4.152929 3.424165 2.156733 3.916815 1.084379 5.068909 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6.459233 5.827333 4.897489 6.286440 7.006034 5.815062 2.534217 4.726237 0.000000 7.746963 9.782519 5.236683 5.314133 2.872346 4.202553 2.126725 3.249994 5.737825 7.789039 5.854551 7.293298 7.242171 5.875316 7.179382 5.323969 7.913795 8.040870 6.277079 7.500106 2.924243 2.241932 3.274044 1.078119 4.727767 2.823918 5.147681 8.874206 5.990449 5.146342 7.467112 8.023792 8.946956 6.237126 8.293209 4.549705 0.000000 6.528001 8.887122 2.013838 2.013872 5.587175 4.368940 3.832991 2.522201 6.366101 8.295307 7.611280 8.786931 7.256410 6.298896 7.551911 5.570459 8.129488 7.406866 6.314130 7.556708 4.455863 3.518482 2.154565 4.314318 1.089046 4.905746 5.531894 9.156283 7.880090 7.580063 9.345831 9.549227 9.148873 6.105949 8.235375 3.745205 5.391119 0.000000 9.846617 12.281313 6.146606 5.771352 6.071945 6.453975 2.094106 2.758493 8.594578 10.759799 9.072207 10.529498 9.992725 8.647212 10.024116 7.835363 10.640865 10.548465 8.605280 9.976659 5.556432 4.177275 3.909974 3.183509 5.093290 1.090911 7.799502 11.820958 9.169037 8.506911 10.797765 11.274638 11.719321 8.242137 10.634199 6.255627 3.523049 5.072557 0.000000 9.372869 11.754974 6.377051 6.408865 5.300817 6.298102 2.077842 3.309966 7.937362 10.107547 8.144652 9.645265 9.383695 8.182685 9.538568 7.576997 10.285664 10.000060 8.497872 9.797727 5.136108 3.955535 4.200108 2.629174 5.606690 1.088672 7.174246 11.190059 8.117206 7.521933 9.894492 10.300942 11.340701 8.314135 10.549177 6.383353 2.490914 5.828115 1.782722 0.000000 8.995767 11.623095 5.788712 6.067029 5.996372 6.606927 2.090454 2.701971 8.173937 10.439560 8.629822 10.159745 9.498122 8.531971 9.933419 7.966210 10.750368 9.899966 8.962690 10.292805 5.590341 4.206374 3.891900 3.228276 5.036526 1.090395 7.258487 11.493443 8.529809 8.201800 10.572885 10.774296 11.823011 8.796501 11.081022 6.547890 3.596999 4.961010 1.784180 1.781911 0.000000 C18H15Cl2F2N3O 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 0 383.11490639999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;6;7;8;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0Cl0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2069,-3.0619,-.1416;4.9088,-1.9389,-.4505;-1.8609,-1.6194,-1.7319;-2.8409,.0879,-2.7209;-1.3059,1.1342,1.7454;-1.1083,1.2371,-.5235;-5.0839,-.4981,.9816;-4.8482,-.9956,-.2464;1.422,-.0434,.9101;3.5238,.8394,.6659;1.7837,.4484,2.3534;3.2161,1.0501,2.1865;2.8044,-.4841,.45;1.2856,1.1934,.0383;2.5744,1.7367,-.1123;.1972,1.7924,-.5828;2.7991,2.8748,-.8687;3.2412,-1.6531,.0184;.4199,2.939,-1.3634;1.6996,3.4699,-1.5028;-1.762,.9003,.6234;-3.0708,.2315,.4598;-3.6344,-.5589,-.5779;-4.05,.2303,1.4432;-3.0853,-1.0018,-1.887;-6.3546,-.7642,1.6444;.6156,-.7669,.8522;4.5724,.8973,.3882;1.79,-.4026,3.0377;1.051,1.1708,2.7081;3.2679,2.107,2.4528;3.9475,.5079,2.7895;3.7963,3.2842,-.9863;-.4217,3.4061,-1.8637;1.8431,4.3527,-2.1159;-1.628,1.2281,-1.3913;-4.0652,.6991,2.414;-3.7549,-1.6801,-2.4138;-7.1669,-.3055,1.079;-6.3175,-.3391,2.646;-6.5117,-1.8414,1.7075; 0.2792962 0.1063806 0.0961542 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 678 RedAO= T EigKep= 1.35D-06 NBF= 678 NBsUse= 673 1.00D-06 EigRej= 8.34D-07 NBFU= 673 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 691 691 691 691 691 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2054.90937174352 -2054.90937174 1 2.048201633103e+03 -1.015739887522e+04 3.395576202921e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773863592 LenY= 3773367272 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6170 268.54 0.3106 0.000 101 103 0.15588 102 103 0.65957 102 105 -0.10013 -2054.73969957 2 Singlet-A 4.7378 261.69 0.1322 0.000 100 103 0.11789 101 103 0.59330 102 103 -0.21513 102 104 0.10878 102 105 -0.23577 3 Singlet-A 4.9831 248.81 0.0091 0.000 97 103 -0.30292 98 103 -0.33063 99 103 0.45107 100 103 0.21192 4 Singlet-A 5.1226 242.04 0.0309 0.000 100 103 0.43382 100 106 -0.11615 101 103 -0.30438 101 106 -0.17708 102 104 0.15778 102 105 -0.32864 5 Singlet-A 5.2565 235.87 0.0003 0.000 100 107 -0.35480 101 104 0.11045 101 106 0.15114 101 107 0.47174 102 107 0.26111 6 Singlet-A 5.3072 233.61 0.0092 0.000 99 103 -0.19755 100 103 0.46554 101 103 0.10796 101 104 0.10944 101 106 0.22761 101 107 -0.14254 102 104 -0.12838 102 105 0.25790 102 106 0.14518 7 Singlet-A 5.3492 231.78 0.0138 0.000 100 105 -0.12463 101 104 -0.15560 101 105 0.40806 102 104 -0.38854 102 106 -0.33143 102 107 0.10184 8 Singlet-A 5.4126 229.06 0.0405 0.000 100 105 -0.12534 101 104 -0.20367 101 105 0.21074 102 104 0.49366 102 105 0.31816 102 106 -0.15930 9 Singlet-A 5.4949 225.64 0.0397 0.000 96 103 0.10101 100 104 0.11951 100 105 -0.26588 101 104 -0.16455 101 105 0.19665 101 106 -0.16638 102 106 0.51005 10 Singlet-A 5.5937 221.65 0.0174 0.000 100 107 0.11037 101 106 -0.11683 101 107 -0.22595 102 107 0.62704 PT55143.800S 2022-07-25T03:54:34.000 -101.56884 -101.56833 -24.70257 -24.69990 -19.10370 -14.41660 -14.35776 -14.35423 -10.35082 -10.29623 -10.28168 -10.22775 -10.22742 -10.22472 -10.21239 -10.20381 -10.19862 -10.19436 -10.19426 -10.18635 -10.18531 -10.17889 -10.17831 -10.17671 -10.17064 -10.16784 -9.48320 -9.48272 -7.24803 -7.24756 -7.23781 -7.23769 -7.23732 -7.23719 -1.26549 -1.20867 -1.08159 -1.05472 -0.94898 -0.92461 -0.89695 -0.87508 -0.84114 -0.83932 -0.81805 -0.76806 -0.75773 -0.74852 -0.74130 -0.72359 -0.70223 -0.66487 -0.65062 -0.61933 -0.60892 -0.60263 -0.58245 -0.57430 -0.56087 -0.55954 -0.54957 -0.54377 -0.53018 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0.77528 0.77997 0.78533 0.79656 0.80108 0.80572 0.80857 0.81744 0.82568 0.83045 0.83634 0.84409 0.84517 0.85153 0.86048 0.86533 0.86749 0.87100 0.87979 0.88483 0.88841 0.89496 0.89761 0.90220 0.90733 0.91212 0.92529 0.92710 0.93817 0.94342 0.94997 0.96049 0.96612 0.96888 0.97449 0.98424 0.99521 1.00183 1.00693 1.01393 1.02405 1.03220 1.03785 1.04313 1.05402 1.06469 1.07203 1.07448 1.07524 1.08142 1.09359 1.10419 1.11420 1.12104 1.12670 1.14159 1.15603 1.16157 1.17577 1.19186 1.20320 1.21246 1.21642 1.22725 1.24396 1.26773 1.28166 1.29173 1.29859 1.30639 1.30716 1.31122 1.32049 1.34091 1.34933 1.35607 1.36905 1.38341 1.39233 1.40329 1.40613 1.42551 1.43282 1.43999 1.44584 1.45477 1.46127 1.47758 1.48760 1.49593 1.50658 1.51637 1.51752 1.52165 1.52909 1.53257 1.54198 1.54575 1.55175 1.55971 1.56327 1.57166 1.58475 1.58731 1.60494 1.60890 1.61487 1.61648 1.62391 1.62861 1.63087 1.64112 1.65317 1.65923 1.66310 1.67401 1.68193 1.69957 1.71454 1.71673 1.72506 1.72789 1.73190 1.74958 1.76139 1.76898 1.77851 1.77969 1.78573 1.79612 1.80152 1.81246 1.81527 1.81704 1.83100 1.83260 1.85175 1.85681 1.86486 1.87376 1.88667 1.89439 1.90062 1.91572 1.92212 1.92761 1.93016 1.93975 1.94771 1.95227 1.96131 1.97528 1.98319 1.99218 1.99281 1.99738 2.00650 2.01995 2.02695 2.03994 2.04328 2.05319 2.06613 2.06977 2.08013 2.08236 2.09482 2.10762 2.14206 2.14726 2.16096 2.16885 2.18089 2.19406 2.19817 2.20420 2.21518 2.24803 2.26064 2.26457 2.26928 2.27974 2.29409 2.30786 2.31500 2.33239 2.33834 2.34989 2.36143 2.37440 2.38986 2.39182 2.40534 2.43452 2.43916 2.44596 2.46599 2.46992 2.48008 2.49052 2.49964 2.50788 2.52095 2.53128 2.53562 2.54941 2.55855 2.57683 2.59011 2.59259 2.60901 2.61930 2.63812 2.65227 2.65549 2.68189 2.70567 2.71174 2.71942 2.72388 2.72866 2.74081 2.74127 2.75292 2.76955 2.77619 2.77854 2.78471 2.78764 2.79075 2.80442 2.81095 2.82813 2.83981 2.85939 2.86307 2.87236 2.88146 2.89452 2.90066 2.91146 2.93063 2.93642 2.94302 2.96299 2.97378 2.97769 2.99701 3.00654 3.01853 3.02556 3.03072 3.04370 3.05234 3.05832 3.07212 3.07946 3.08953 3.11478 3.15318 3.16265 3.17478 3.22156 3.23351 3.25368 3.26152 3.28457 3.29792 3.35830 3.36545 3.38591 3.39682 3.41847 3.42475 3.45429 3.46098 3.48845 3.53740 3.58811 3.59614 3.62383 3.66525 3.67302 3.68593 3.68838 3.72698 3.74389 3.77011 3.77461 3.79276 3.81986 3.83110 3.84416 3.85395 3.89535 3.92936 3.96695 3.98284 4.00345 4.00918 4.03660 4.05473 4.05843 4.07507 4.13416 4.14203 4.17180 4.19489 4.21424 4.24568 4.28689 4.32311 4.35753 4.36383 4.37438 4.59702 4.76580 4.85835 4.87435 4.89161 4.98719 5.10927 5.13734 5.30434 5.44028 5.82528 6.35785 6.38857 6.40765 6.46356 6.56689 6.66828 9.76485 9.80023 23.50365 23.61610 23.67124 23.75989 23.87524 23.88009 23.89789 23.92684 23.95015 23.96166 23.97239 23.98393 24.08514 24.09974 24.11175 24.15331 24.21365 24.23358 25.81792 25.89669 26.00190 26.11469 26.46753 26.65638 35.50145 35.57119 35.66019 50.04123 66.76717 66.83057 215.75628 215.79508 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 Cl Cl F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.548562 0.481836 -0.097731 -0.137409 -0.383450 0.104446 0.074599 -0.156992 -0.507423 0.096280 -0.391905 -0.615122 -0.317564 -0.109270 -0.243205 -0.061052 0.178468 -0.172073 -0.139743 -0.133390 -0.597042 1.234235 -0.971569 0.022785 -0.235863 -0.287555 0.185037 0.172011 0.158879 0.171001 0.158517 0.161113 0.148598 0.153563 0.161858 0.332781 0.184253 0.244486 0.201538 0.182953 0.200558 -0.00000 -6.3255 2.4834 1.8739 7.0492 -120.3099 -166.1188 -161.0553 13.8334 -11.2963 -8.3306 28.8514 -16.9575 -11.8939 13.8334 -11.2963 -8.3306 -289.4607 0.2179 -7.4149 -22.9206 25.3170 116.4657 -46.2273 -15.5199 -33.2218 -0.4589 -8581.1945 -3008.0128 -1757.0637 237.1732 -652.0543 79.8541 -75.0214 -13.7612 27.9081 -2235.4452 -1760.7768 -755.1536 -33.0396 -1.2317 39.0865 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 APULGAR 2022-07-25T00:00:00.000 0 Electronic spectrum benzovindiflupyr CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2054.9093717 RMSD=5.200e-09 PG=C01 [X(C18H15Cl2F2N3O1)] 0 -2.4130930458 -2.7889637405 0.5534432751 0 -5.0085007144 -1.4068912281 0.6574832584 0 1.7613928218 -1.4816431679 1.9753688707 0 2.8833877621 0.2619731535 2.7199051603 0 1.4520040305 0.7724095014 -1.8724417308 0 1.2602439612 1.2216614545 0.3544001422 0 5.073770915 -1.0467423635 -0.8258963497 0 4.7938448533 -1.337864419 0.4577598765 0 -1.3687635467 -0.0340692677 -0.9140480189 0 -3.3869337246 1.0506498948 -0.8306281521 0 -1.6841418795 0.2709294461 -2.4184354974 0 -3.0595521735 1.0103082122 -2.3610779323 0 -2.7848180548 -0.2836194277 -0.4145588023 0 -1.127562024 1.3004701747 -0.2292016141 0 -2.3649063659 1.9677441062 -0.1774520095 0 0.0074430949 1.8888751035 0.3138674914 0 -2.4917480438 3.2189384375 0.4024205182 0 -3.3216650555 -1.3356033552 0.1758647382 0 -0.116744118 3.1517638703 0.9164037463 0 -1.3460993732 3.8043361967 0.9589925712 0 1.8844040107 0.6667666847 -0.7220215389 0 3.1302541066 -0.0800739953 -0.4443884955 0 3.6217389915 -0.7557570199 0.7049889917 0 4.1073659014 -0.3080928895 -1.4031458586 0 3.0342050034 -0.9544919356 2.0565920397 0 6.3177865539 -1.5139190214 -1.4249314988 0 -0.62795267 -0.8074145741 -0.7402160331 0 -4.4270530723 1.2375228727 -0.5792318616 0 -1.7627140524 -0.6670814496 -2.9719931439 0 -0.8912768275 0.8688005788 -2.8637431499 0 -3.0194313349 2.0176402563 -2.7787474792 0 -3.834037604 0.4502034939 -2.889376033 0 -3.4501021986 3.7245198706 0.4451125389 0 0.7611781457 3.6134919577 1.3555526412 0 -1.4138677854 4.7761675299 1.4353429609 0 1.7757855223 1.29510949 1.2216497165 0 4.1646243189 0.0110447558 -2.4313549059 0 3.6418456389 -1.6033027438 2.685749146 0 7.1657374255 -1.0484747967 -0.9205220717 0 6.319317217 -1.2378631169 -2.4780208815 0 6.3814973457 -2.5981921953 -1.3287399585 Gaussian 16 25-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C18H15Cl2F2N3O)] 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 0 383.11490639999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;6;7;8;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0Cl0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4131,-2.789,.5534;-5.0085,-1.4069,.6575;1.7614,-1.4816,1.9754;2.8834,.262,2.7199;1.452,.7724,-1.8724;1.2602,1.2217,.3544;5.0738,-1.0467,-.8259;4.7938,-1.3379,.4578;-1.3688,-.0341,-.914;-3.3869,1.0507,-.8306;-1.6841,.2709,-2.4184;-3.0596,1.0103,-2.3611;-2.7848,-.2836,-.4146;-1.1276,1.3005,-.2292;-2.3649,1.9677,-.1775;.0074,1.8889,.3139;-2.4917,3.2189,.4024;-3.3217,-1.3356,.1759;-.1167,3.1518,.9164;-1.3461,3.8043,.959;1.8844,.6668,-.722;3.1303,-.0801,-.4444;3.6217,-.7558,.705;4.1074,-.3081,-1.4031;3.0342,-.9545,2.0566;6.3178,-1.5139,-1.4249;-.628,-.8074,-.7402;-4.4271,1.2375,-.5792;-1.7627,-.6671,-2.972;-.8913,.8688,-2.8637;-3.0194,2.0176,-2.7787;-3.834,.4502,-2.8894;-3.4501,3.7245,.4451;.7612,3.6135,1.3556;-1.4139,4.7762,1.4353;1.7758,1.2951,1.2216;4.1646,.011,-2.4314;3.6418,-1.6033,2.6857;7.1657,-1.0485,-.9205;6.3193,-1.2379,-2.478;6.3815,-2.5982,-1.3287; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/benzovindiflupyr/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 benzovindiflupyr CONF5 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 35 35 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1321 A 1165 A 1165 1707 1321 102 102 2658.7604005424 41 41 41 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 -0.0469401748 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.942293 0.000000 4.599706 6.897381 0.000000 6.484943 8.325899 2.203044 0.000000 5.788547 7.272413 4.470137 4.837257 0.000000 5.442255 6.804286 3.191637 3.025097 2.279786 0.000000 7.809676 10.197172 4.359825 4.368435 4.185901 4.591486 0.000000 7.352197 9.804623 3.394050 3.365506 4.588136 4.364423 1.345691 0.000000 3.291443 4.195478 4.499120 5.601254 3.086366 3.177657 6.522233 6.446664 0.000000 4.196028 3.299009 6.386814 7.248809 4.957632 4.798937 8.716800 8.619169 2.292724 0.000000 4.327399 4.829878 5.852242 6.874951 3.222577 4.154746 7.066953 7.268083 1.567058 2.455320 0.000000 4.831854 4.330469 6.946661 7.854612 4.544172 5.106773 8.528727 8.668080 2.458330 1.565593 1.562602 0.000000 2.711449 2.712154 5.273997 6.500084 4.603399 4.384027 7.906262 7.701201 1.522161 1.521819 2.352559 2.353437 0.000000 4.357590 4.814322 4.576718 5.085610 3.103747 2.459353 6.657476 6.518879 1.519272 2.351358 2.482434 2.891656 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1.233530 1.362412 3.622011 3.724953 3.333338 5.286413 3.971023 5.219888 4.774872 3.117113 4.477247 2.467711 5.189283 5.649676 3.586676 4.806902 0.000000 6.249996 8.319489 3.113423 3.192287 2.362750 2.414439 2.203918 2.272321 4.523699 6.625817 5.215216 6.570870 5.918648 4.481206 5.870401 3.768775 6.573239 6.602146 4.779072 6.090637 1.478849 0.000000 6.369937 8.654899 2.366783 2.375042 3.699485 3.099961 2.129948 1.331842 5.295964 7.398832 6.241974 7.560384 6.520757 5.258958 6.635969 4.495574 7.298252 6.987636 5.411993 6.748214 2.660501 1.420976 0.000000 7.245643 9.410238 4.277286 4.338508 2.904939 3.679024 1.346387 2.234872 5.504752 7.637963 5.908269 7.349866 6.962765 5.600901 6.969366 4.958243 7.697293 7.664173 5.932455 7.227175 2.521079 1.387788 2.209178 0.000000 5.941195 8.176019 1.380049 1.393742 4.574151 3.283297 3.532291 2.408230 5.390548 7.320359 6.617426 7.778825 6.357491 5.256426 6.533056 4.503678 7.119688 6.639237 5.299986 6.560353 3.416316 2.651176 1.487119 3.679578 0.000000 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5.231857 5.876167 5.998187 6.767087 2.546161 3.887158 6.588165 6.944232 2.201018 3.224117 1.088294 2.230272 3.303343 2.680108 3.255061 3.456220 4.330414 4.472740 4.483451 4.841233 3.511722 4.788147 5.978490 5.338994 6.553129 7.727750 2.718162 4.225714 1.769196 0.000000 5.880016 5.243233 7.596242 8.255957 4.729241 5.363377 8.871527 9.098444 3.226658 2.205742 2.227963 1.091227 3.307601 3.254794 2.682840 4.329297 3.441133 4.479433 4.833836 4.468000 5.486582 6.904221 7.995830 7.621847 8.298228 10.074143 4.225602 2.725408 2.970591 2.419938 0.000000 4.936020 4.172335 7.662024 8.753472 5.392607 6.088426 9.265411 9.425543 3.195938 2.190635 2.208161 1.092082 2.786410 3.889022 3.437413 5.204567 4.505947 3.584318 5.966629 5.678907 6.119224 7.400035 8.364353 8.114788 8.579541 10.443271 4.059492 2.511634 2.354895 2.972494 1.769938 0.000000 6.596408 5.367037 7.523663 7.568157 6.173869 5.334781 9.850727 9.674221 4.506249 2.963290 4.821391 3.923542 4.152929 3.424165 2.156733 3.916815 1.084379 5.068909 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7.799502 11.820958 9.169037 8.506911 10.797765 11.274638 11.719321 8.242137 10.634199 6.255627 3.523049 5.072557 0.000000 9.372869 11.754974 6.377051 6.408865 5.300817 6.298102 2.077842 3.309966 7.937362 10.107547 8.144652 9.645265 9.383695 8.182685 9.538568 7.576997 10.285664 10.000060 8.497872 9.797727 5.136108 3.955535 4.200108 2.629174 5.606690 1.088672 7.174246 11.190059 8.117206 7.521933 9.894492 10.300942 11.340701 8.314135 10.549177 6.383353 2.490914 5.828115 1.782722 0.000000 8.995767 11.623095 5.788712 6.067029 5.996372 6.606927 2.090454 2.701971 8.173937 10.439560 8.629822 10.159745 9.498122 8.531971 9.933419 7.966210 10.750368 9.899966 8.962690 10.292805 5.590341 4.206374 3.891900 3.228276 5.036526 1.090395 7.258487 11.493443 8.529809 8.201800 10.572885 10.774296 11.823011 8.796501 11.081022 6.547890 3.596999 4.961010 1.784180 1.781911 0.000000 C18H15Cl2F2N3O 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 0 383.11490639999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;6;7;8;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0Cl0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2069,-3.0619,-.1416;4.9088,-1.9389,-.4505;-1.8609,-1.6194,-1.7319;-2.8409,.0879,-2.7209;-1.3059,1.1342,1.7454;-1.1083,1.2371,-.5235;-5.0839,-.4981,.9816;-4.8482,-.9956,-.2464;1.422,-.0434,.9101;3.5238,.8394,.6659;1.7837,.4484,2.3534;3.2161,1.0501,2.1865;2.8044,-.4841,.45;1.2856,1.1934,.0383;2.5744,1.7367,-.1123;.1972,1.7924,-.5828;2.7991,2.8748,-.8687;3.2412,-1.6531,.0184;.4199,2.939,-1.3634;1.6996,3.4699,-1.5028;-1.762,.9003,.6234;-3.0708,.2315,.4598;-3.6344,-.5589,-.5779;-4.05,.2303,1.4432;-3.0853,-1.0018,-1.887;-6.3546,-.7642,1.6444;.6156,-.7669,.8522;4.5724,.8973,.3882;1.79,-.4026,3.0377;1.051,1.1708,2.7081;3.2679,2.107,2.4528;3.9475,.5079,2.7895;3.7963,3.2842,-.9863;-.4217,3.4061,-1.8637;1.8431,4.3527,-2.1159;-1.628,1.2281,-1.3913;-4.0652,.6991,2.414;-3.7549,-1.6801,-2.4138;-7.1669,-.3055,1.079;-6.3175,-.3391,2.646;-6.5117,-1.8414,1.7075; 0.2792962 0.1063806 0.0961542 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= 1165 RedAO= T EigKep= 1.35D-06 NBF= 1165 NBsUse= 1158 1.00D-06 EigRej= 8.30D-07 NBFU= 1158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1290 1290 1290 1290 1290 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2054.91356480667 -2054.99296844711 -0.079403640437 -2054.99276311295 0.000205334161 -2054.99354018646 -0.000777073514 -2054.99358068003 -0.000040493566 -2054.99358491101 -0.000004230986 -2054.99358628080 -0.000001369792 -2054.99358631705 -0.000000036245 -2054.99358632399 -0.000000006943 -2054.99358632416 -0.000000000172 -2054.99358632421 -0.000000000050 -2054.99358632402 0.000000000199 -2054.99358632 12 2.047802684135e+03 -1.015752426042e+04 3.396016322511e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771350588 LenY= 3769604226 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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0.78578 0.79347 0.79687 0.80356 0.81083 0.81340 0.81658 0.82334 0.82677 0.83110 0.83558 0.84447 0.84593 0.85157 0.85742 0.86346 0.87153 0.87292 0.88273 0.88508 0.89368 0.89878 0.90410 0.90706 0.91128 0.91685 0.92121 0.92884 0.93078 0.93705 0.94377 0.94807 0.95619 0.96672 0.97347 0.98419 0.98675 0.98888 0.99481 0.99761 1.00910 1.01091 1.01875 1.02267 1.02744 1.03196 1.03573 1.04101 1.04264 1.05504 1.05580 1.06397 1.06705 1.07267 1.07874 1.08173 1.08683 1.09494 1.09967 1.10295 1.10851 1.11152 1.12059 1.12253 1.13298 1.13519 1.13825 1.14003 1.14367 1.15138 1.15770 1.15868 1.16355 1.16847 1.17051 1.17740 1.18167 1.18177 1.18986 1.19378 1.19532 1.19706 1.20098 1.20790 1.21023 1.21369 1.21531 1.21908 1.22406 1.22629 1.23053 1.23610 1.23728 1.23852 1.24507 1.24669 1.25230 1.25577 1.26400 1.26758 1.27343 1.27694 1.27882 1.28199 1.28611 1.29822 1.30052 1.30511 1.30705 1.31312 1.31793 1.31887 1.32148 1.32594 1.32862 1.33109 1.33658 1.34194 1.34420 1.34740 1.35009 1.35553 1.36261 1.36629 1.37219 1.37930 1.38272 1.38625 1.39619 1.39891 1.40473 1.41248 1.41882 1.42036 1.42525 1.42887 1.43537 1.43582 1.43969 1.44491 1.45317 1.45762 1.46130 1.46572 1.47151 1.47293 1.47744 1.48180 1.48418 1.48858 1.49129 1.49701 1.49931 1.50415 1.51232 1.51528 1.52126 1.52359 1.53009 1.53707 1.54697 1.55023 1.55606 1.55950 1.56741 1.57053 1.57597 1.57848 1.59036 1.59256 1.59805 1.60070 1.60860 1.61840 1.62221 1.62618 1.63527 1.63809 1.65175 1.66314 1.66725 1.67017 1.67282 1.67795 1.68789 1.69221 1.69344 1.70456 1.70923 1.72752 1.73550 1.74081 1.74700 1.75781 1.76225 1.76519 1.76923 1.78228 1.79165 1.79508 1.79903 1.81637 1.82417 1.82725 1.83444 1.84724 1.84789 1.85589 1.86013 1.87161 1.87370 1.89348 1.89851 1.90322 1.91227 1.92436 1.93180 1.94129 1.94636 1.95210 1.95797 1.96360 1.96865 1.98068 1.98320 1.99784 2.00285 2.01138 2.01832 2.02015 2.03250 2.03494 2.03678 2.04951 2.05981 2.06494 2.06833 2.07296 2.07484 2.08400 2.09550 2.09991 2.10575 2.11026 2.11228 2.12361 2.12691 2.13291 2.13680 2.14137 2.14580 2.15337 2.16571 2.17280 2.17674 2.17941 2.19160 2.20187 2.20384 2.21204 2.22399 2.23117 2.23933 2.24875 2.25677 2.26840 2.27128 2.27769 2.28768 2.29551 2.29882 2.30705 2.31298 2.31848 2.32736 2.33162 2.34571 2.34805 2.35612 2.36794 2.37642 2.39484 2.39600 2.41517 2.42768 2.43882 2.45331 2.46439 2.46498 2.47308 2.49263 2.49548 2.50270 2.51322 2.52960 2.53204 2.53843 2.54680 2.55583 2.56142 2.56573 2.57109 2.58366 2.58795 2.62160 2.63191 2.64399 2.66126 2.66754 2.67345 2.68419 2.70112 2.72253 2.73329 2.73969 2.74434 2.75914 2.76369 2.77534 2.78127 2.78426 2.79236 2.79569 2.80001 2.81140 2.81646 2.82072 2.82766 2.84052 2.85319 2.85943 2.86860 2.87397 2.88920 2.89961 2.90301 2.90500 2.91264 2.91440 2.92484 2.92699 2.94247 2.94609 2.94704 2.95373 2.96353 2.97249 2.97713 2.98499 2.99105 2.99408 2.99841 3.01366 3.01917 3.02935 3.03331 3.04087 3.04243 3.04586 3.05443 3.05652 3.06547 3.07172 3.08678 3.09986 3.11220 3.11928 3.12574 3.13627 3.14653 3.15643 3.16313 3.17055 3.18383 3.19280 3.19494 3.19725 3.21256 3.21588 3.22139 3.22553 3.23743 3.24291 3.25715 3.25946 3.27596 3.28457 3.28765 3.28956 3.29898 3.30527 3.30788 3.31068 3.32783 3.33603 3.34179 3.34524 3.36022 3.37409 3.37669 3.38246 3.38450 3.39383 3.40522 3.41541 3.42745 3.42981 3.43344 3.43551 3.45289 3.45782 3.46084 3.46929 3.47269 3.48415 3.49539 3.50349 3.50626 3.51296 3.51654 3.52209 3.53815 3.54134 3.56041 3.56457 3.57001 3.58122 3.59070 3.59214 3.60021 3.60688 3.60953 3.61413 3.62890 3.62973 3.64265 3.64966 3.66503 3.66894 3.67763 3.69052 3.70437 3.71119 3.71930 3.73974 3.74682 3.74992 3.75695 3.77347 3.77821 3.79295 3.80243 3.81928 3.82922 3.83204 3.84217 3.84762 3.85400 3.88966 3.89972 3.92055 3.93151 3.94317 3.94612 3.96237 3.96695 3.97555 3.98821 4.00189 4.01410 4.01573 4.02916 4.03530 4.04314 4.05023 4.06253 4.07012 4.08238 4.08862 4.11206 4.12117 4.12751 4.13639 4.15338 4.16392 4.16958 4.17858 4.18066 4.19892 4.21245 4.21743 4.24016 4.25219 4.25710 4.26254 4.26864 4.28400 4.29578 4.30062 4.30995 4.31434 4.32771 4.33112 4.33842 4.34459 4.34832 4.36802 4.37793 4.39339 4.39838 4.41217 4.41806 4.43205 4.43295 4.44411 4.45579 4.46267 4.47087 4.47416 4.48343 4.49213 4.50122 4.51091 4.51475 4.52200 4.52591 4.53446 4.54126 4.55076 4.57548 4.58718 4.59704 4.61539 4.62927 4.64375 4.64835 4.67818 4.68523 4.69905 4.70313 4.71134 4.72887 4.73010 4.73935 4.75208 4.76764 4.77292 4.78394 4.79378 4.80236 4.81170 4.81625 4.83741 4.85653 4.85768 4.87295 4.87938 4.89194 4.89895 4.91467 4.92216 4.93275 4.93436 4.96921 4.97421 4.98941 4.99337 5.01753 5.03767 5.06477 5.07748 5.08975 5.10902 5.11682 5.13268 5.14649 5.16754 5.17364 5.18454 5.18512 5.18882 5.20555 5.22884 5.23913 5.24441 5.25406 5.25820 5.26961 5.28163 5.29158 5.31471 5.37187 5.42674 5.43710 5.45094 5.47030 5.51751 5.58910 5.60149 5.62664 5.63422 5.67427 5.68457 5.70230 5.73313 5.75921 5.77054 5.77982 5.78595 5.81742 5.82836 5.83922 5.86448 5.88938 5.90312 5.92094 5.97425 5.99173 6.01604 6.06083 6.12808 6.14885 6.23218 6.27847 6.31503 6.39440 6.45115 6.49912 6.52148 6.55862 6.60640 6.60778 6.61011 6.62436 6.63867 6.64018 6.66959 6.70825 6.73358 6.73898 6.76931 6.80582 6.86289 6.89788 6.90117 6.91179 6.98768 7.08891 7.10673 7.11238 7.13898 7.16629 7.19383 7.20048 7.21880 7.25713 7.25958 7.27643 7.29389 7.29979 7.30145 7.31618 7.32447 7.33259 7.34433 7.35782 7.37049 7.37698 7.39819 7.40501 7.42821 7.43841 7.44468 7.45765 7.47516 7.48104 7.48476 7.49247 7.51095 7.51912 7.53174 7.55817 7.56505 7.56901 7.57702 7.58408 7.60534 7.62586 7.64907 7.66762 7.67346 7.68179 7.69740 7.73153 7.73589 7.75592 7.78026 7.79181 7.81614 7.84785 7.87528 7.88653 7.89062 7.89668 7.92638 7.93498 7.94444 7.94714 7.96952 7.98450 7.99374 8.01388 8.02653 8.04737 8.06307 8.08670 8.11488 8.14741 8.17532 8.26911 8.29315 8.32617 8.34286 8.36946 8.38894 8.42504 8.45042 8.47114 8.50175 8.50965 8.54071 8.60497 8.60944 8.69959 8.70305 8.74040 8.91983 8.98722 9.03374 9.16602 9.43315 10.02110 10.07855 10.16417 10.45157 10.47901 10.50465 10.57731 10.68641 10.77058 10.79886 10.84227 10.95140 11.02215 11.23112 11.39625 11.45869 12.19372 14.47340 14.49047 14.69283 14.86063 15.12220 19.31149 19.34185 19.36235 19.38379 19.41138 19.42284 19.45008 19.46877 19.67454 19.77550 24.05689 24.22894 24.36623 24.38945 24.40298 24.43630 24.44918 24.67388 24.72415 24.97178 25.00144 25.15292 25.24382 25.40288 25.41637 25.47836 25.79787 25.80007 25.90181 26.16233 26.61012 26.85618 28.02013 28.35545 36.13333 36.17520 36.24109 50.46011 67.01678 67.02672 216.04231 216.09949 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 Cl Cl F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.378154 -0.469096 -0.433414 -0.456226 -0.815277 -0.684747 -0.477213 -0.687972 -0.843718 -0.296982 0.000516 -0.414853 1.219651 0.044734 0.255393 0.195145 0.078637 0.152658 -0.086865 -0.296119 0.467833 0.455502 -0.038443 0.064654 0.934921 -0.050227 0.176258 0.114964 0.141864 0.162861 0.155086 0.152062 0.156399 0.152151 0.151587 0.302304 0.216401 0.190647 0.159427 0.167856 0.159795 -0.00000 -6.2141 2.4079 1.8067 6.9049 -120.8388 -165.6955 -160.4562 13.2991 -10.9716 -8.2010 28.1580 -16.6987 -11.4593 13.2991 -10.9716 -8.2010 -286.1761 -1.8452 -8.5365 -22.6676 24.5905 114.8206 -45.6498 -15.6525 -32.2983 0.3818 -8596.0623 -3004.5131 -1750.9421 226.6788 -639.5729 71.7347 -70.7652 -10.5878 27.3611 -2229.4970 -1759.0436 -754.9918 -33.4048 -0.2216 36.4330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 APULGAR 2022-07-25T00:00:00.000 0 Single Point benzovindiflupyr CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2054.9935863 RMSD=4.300e-09 Dipole=2.5186898,0.6218235,-0.8058816 Quadrupole=19.0110673,-8.4744579,-10.5366093,-13.586942,-5.6318538,6.7468281 PG=C01 [X(C18H15Cl2F2N3O1)] 0 -2.4130930458 -2.7889637405 0.5534432751 0 -5.0085007144 -1.4068912281 0.6574832584 0 1.7613928218 -1.4816431679 1.9753688707 0 2.8833877621 0.2619731535 2.7199051603 0 1.4520040305 0.7724095014 -1.8724417308 0 1.2602439612 1.2216614545 0.3544001422 0 5.073770915 -1.0467423635 -0.8258963497 0 4.7938448533 -1.337864419 0.4577598765 0 -1.3687635467 -0.0340692677 -0.9140480189 0 -3.3869337246 1.0506498948 -0.8306281521 0 -1.6841418795 0.2709294461 -2.4184354974 0 -3.0595521735 1.0103082122 -2.3610779323 0 -2.7848180548 -0.2836194277 -0.4145588023 0 -1.127562024 1.3004701747 -0.2292016141 0 -2.3649063659 1.9677441062 -0.1774520095 0 0.0074430949 1.8888751035 0.3138674914 0 -2.4917480438 3.2189384375 0.4024205182 0 -3.3216650555 -1.3356033552 0.1758647382 0 -0.116744118 3.1517638703 0.9164037463 0 -1.3460993732 3.8043361967 0.9589925712 0 1.8844040107 0.6667666847 -0.7220215389 0 3.1302541066 -0.0800739953 -0.4443884955 0 3.6217389915 -0.7557570199 0.7049889917 0 4.1073659014 -0.3080928895 -1.4031458586 0 3.0342050034 -0.9544919356 2.0565920397 0 6.3177865539 -1.5139190214 -1.4249314988 0 -0.62795267 -0.8074145741 -0.7402160331 0 -4.4270530723 1.2375228727 -0.5792318616 0 -1.7627140524 -0.6670814496 -2.9719931439 0 -0.8912768275 0.8688005788 -2.8637431499 0 -3.0194313349 2.0176402563 -2.7787474792 0 -3.834037604 0.4502034939 -2.889376033 0 -3.4501021986 3.7245198706 0.4451125389 0 0.7611781457 3.6134919577 1.3555526412 0 -1.4138677854 4.7761675299 1.4353429609 0 1.7757855223 1.29510949 1.2216497165 0 4.1646243189 0.0110447558 -2.4313549059 0 3.6418456389 -1.6033027438 2.685749146 0 7.1657374255 -1.0484747967 -0.9205220717 0 6.319317217 -1.2378631169 -2.4780208815 0 6.3814973457 -2.5981921953 -1.3287399585