Gaussian 16 GINC-CIBELES2-338 APULGAR Optimization benzovindiflupyr CONF11 gas EM64L-G16RevC.01 23-Dec-2021 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 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:-2.9697,-2.5391,1.5652;-5.3627,-.9476,1.2071;3.3252,1.3394,2.2169;3.9937,2.3314,.3984;1.1765,-.4636,-1.7203;1.1145,.8188,.1496;4.8142,-1.825,-.3292;5.1571,-.8034,.4388;-1.6761,-.5267,-.6468;-3.5542,.7274,-.9188;-1.9947,-.6711,-2.1595;-3.2738,.1862,-2.3457;-3.0853,-.4555,-.1089;-1.2772,.9122,-.4222;-2.4333,1.6826,-.589;-.0803,1.5234,-.0996;-2.4226,3.0519,-.4434;-3.7185,-1.2103,.7646;-.0669,2.9128,.0578;-1.217,3.6636,-.1069;1.7029,-.0534,-.7069;3.0538,-.526,-.3267;4.1098,-.0061,.4573;3.572,-1.7029,-.817;4.2428,1.2699,1.2037;5.7374,-2.9152,-.5226;-1.019,-1.2867,-.237;-4.5635,1.093,-.7468;-2.1864,-1.7182,-2.3964;-1.157,-.3395,-2.7668;-3.14,.9994,-3.0591;-4.1136,-.4199,-2.6876;-3.3249,3.6373,-.5645;.8664,3.4016,.3098;-1.1741,4.736,.0291;1.6206,1.0963,.9735;3.1252,-2.4327,-1.4718;5.2379,1.3709,1.6399;5.3845,-3.5421,-1.3372;5.8179,-3.5172,.3814;6.7186,-2.5216,-.7766; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-2989042/Gau-6959.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-2989042/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/benzovindiflupyr/gas/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF11 gas 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 1.7226 1.7228 1.3687 1.3555 1.2134 1.4094 1.3567 1.0059 1.3233 1.3402 1.4416 1.3164 1.5527 1.5101 1.5099 1.0851 1.5516 1.5083 1.5092 1.0872 1.5511 1.0905 1.0865 1.0899 1.0906 1.3167 1.3993 1.3821 1.377 1.3983 1.3931 1.0824 1.3833 1.0834 1.0819 1.4808 1.4143 1.3762 1.4842 1.0775 1.0913 1.0868 1.089 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 125.2707 115.6863 118.4429 112.4021 119.7186 127.8564 105.6401 99.2002 106.7228 115.2816 98.5474 117.6247 116.8302 99.4464 106.7084 115.5024 98.5211 117.864 116.2359 103.5774 109.6912 110.9719 111.0855 113.5815 107.889 103.381 111.3398 110.0574 112.9365 111.4326 107.6937 97.8082 131.1511 131.0173 106.7803 133.2313 119.9853 106.9263 131.1721 121.9002 123.6677 117.9495 118.2947 117.9642 121.2947 120.728 114.3988 122.7859 122.8148 121.194 118.8634 119.9422 120.6568 119.9951 119.348 123.8141 120.1504 116.0226 134.9266 121.668 103.335 111.323 117.1624 131.428 107.2963 122.9468 129.7567 106.0673 110.8483 108.1053 110.9808 109.4238 111.2416 109.1955 110.7335 109.6044 109.1045 109.073 109.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56.3739 -127.1033 -132.6882 43.8346 -10.0983 171.2143 179.1914 0.504 0.4711 -177.9236 -0.6263 179.2407 177.6078 -2.5252 -167.7438 72.1009 -48.3176 14.1361 -106.0192 133.5623 -0.1327 -177.1365 34.5367 -84.1175 156.7669 -67.3441 174.0017 54.8861 161.1189 42.4647 -76.6509 -56.7842 121.5665 51.8248 -129.8245 178.2518 -3.3975 69.7382 -110.924 -32.6173 146.7206 -159.5927 19.7452 -34.3507 -155.8851 84.7737 67.5827 -53.9517 -173.2929 -161.5303 76.9354 -42.4058 56.8131 -121.541 -51.8277 129.8182 -177.6189 4.0271 -69.8646 110.5716 32.7415 -146.8223 159.6622 -19.9016 -0.157 120.2959 -118.3279 117.5295 -122.0176 -0.6414 -120.6324 -0.1795 121.1966 1.46 -178.8061 179.2941 -0.972 -0.0518 179.5614 -179.4948 0.1184 -2.4572 -178.9687 176.8109 0.2994 178.8487 0.1581 -0.6597 -179.3504 -176.8781 3.3386 -0.1646 -179.9479 0.7897 -179.1603 179.4881 -0.4619 -0.3905 179.5598 179.3904 -0.6592 155.3619 -21.0296 -25.8993 157.7092 -177.0719 -0.6279 -0.2278 176.2163 177.8672 -1.9876 0.492 -179.3628 -119.7106 122.6939 0.608 64.0128 -53.5827 -175.6686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2636.9798548260 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= 1.24D-06 NBF= 678 NBsUse= 673 1.00D-06 EigRej= 7.87D-07 NBFU= 673 Berny optimization. local minimum Step number 20 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00281 0.00431 0.00525 0.00791 0.01191 0.01402 0.01578 0.01630 0.01684 0.01804 0.01843 0.02011 0.02152 0.02190 0.02242 0.02246 0.02263 0.02308 0.02414 0.02441 0.02511 0.02644 0.03117 0.03195 0.03200 0.03465 0.04201 0.04365 0.04966 0.05102 0.05381 0.05495 0.05590 0.05826 0.06769 0.06816 0.07036 0.07274 0.07725 0.07827 0.09265 0.10270 0.11781 0.12582 0.12993 0.15162 0.15829 0.15926 0.15981 0.15998 0.16014 0.16046 0.16077 0.16395 0.17605 0.22104 0.22328 0.23125 0.23297 0.23784 0.24020 0.24259 0.24442 0.24528 0.24778 0.24917 0.24974 0.24997 0.25038 0.25488 0.25694 0.26649 0.27107 0.27477 0.28776 0.29448 0.31384 0.32151 0.32735 0.33153 0.33701 0.34584 0.34740 0.34770 0.34824 0.34919 0.35043 0.35124 0.35253 0.35273 0.35504 0.35596 0.35720 0.35811 0.36040 0.36367 0.38376 0.39309 0.40284 0.40885 0.43058 0.45446 0.45877 0.46338 0.47129 0.47348 0.49281 0.50198 0.52933 0.53458 0.54148 0.57142 0.59475 0.62145 0.64268 0.98193 -3.65238998e-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 3.31083 3.31137 2.62458 2.60101 2.31335 2.68526 2.58407 1.90709 2.54032 2.55276 2.74977 2.51501 2.96072 2.87484 2.87192 2.04796 2.96137 2.87317 2.87257 2.05364 2.95551 2.06357 2.05487 2.06218 2.06387 2.49601 2.65975 2.62414 2.61469 2.65612 2.64713 2.04869 2.62820 2.04974 2.04841 2.81211 2.68786 2.61671 2.81114 2.03627 2.05932 2.05789 2.06137 2.06029 2.18782 2.01931 2.06696 1.95838 2.08912 2.23565 1.83630 1.73390 1.86522 2.00995 1.72047 2.05564 2.03432 1.73606 1.86669 2.01803 1.71953 2.05081 2.02843 1.80519 1.91099 1.92456 1.93958 1.98930 1.89239 1.80330 1.93805 1.91675 1.97082 1.94503 1.88919 1.70378 2.28936 2.28984 1.86551 2.32338 2.09424 1.86448 2.29232 2.12636 2.15146 2.06361 2.06674 2.05908 2.11572 2.10818 1.99287 2.14426 2.14605 2.11234 2.07453 2.09630 2.10747 2.09348 2.08223 2.15395 2.09596 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-0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 0.00003 0.00003 -0.00004 -0.00006 0.00001 -0.00001 0.00010 0.00010 0.00003 0.00003 -0.00004 -0.00002 -0.00001 0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00005 0.00005 0.00008 0.00010 0.00008 0.00010 -0.00008 -0.00003 -0.00008 -0.00003 0.00016 0.00015 0.00019 0.00014 0.00013 0.00018 3.31083 3.31138 2.62454 2.60105 2.31334 2.68523 2.58408 1.90709 2.54032 2.55274 2.74977 2.51501 2.96069 2.87485 2.87193 2.04795 2.96136 2.87316 2.87257 2.05365 2.95552 2.06357 2.05487 2.06218 2.06387 2.49601 2.65976 2.62414 2.61468 2.65615 2.64714 2.04869 2.62819 2.04974 2.04841 2.81211 2.68786 2.61671 2.81114 2.03628 2.05932 2.05789 2.06137 2.06029 2.18786 2.01927 2.06694 1.95837 2.08911 2.23567 1.83631 1.73391 1.86522 2.00994 1.72048 2.05563 2.03433 1.73607 1.86669 2.01803 1.71952 2.05080 2.02843 1.80520 1.91100 1.92457 1.93958 1.98930 1.89238 1.80330 1.93805 1.91676 1.97082 1.94502 1.88919 1.70377 2.28936 2.28985 1.86550 2.32341 2.09422 1.86448 2.29230 2.12638 2.15151 2.06356 2.06674 2.05907 2.11572 2.10819 1.99285 2.14427 2.14606 2.11235 2.07452 2.09630 2.10746 2.09349 2.08224 2.15396 2.09596 2.03313 2.35757 2.11889 1.80616 1.94717 2.04217 2.29303 1.87673 2.14957 2.25687 1.83683 1.93598 1.88759 1.94016 1.90104 1.95752 1.89685 1.91767 1.91171 1.91367 1.91362 1.91025 0.89096 -2.30791 -2.39829 0.68603 -0.11063 3.04886 -3.10090 0.05859 0.00650 -3.12659 -0.00830 3.12836 3.12391 -0.02262 -3.07883 1.11042 -0.98851 0.07276 -2.02117 2.16308 -0.00222 -3.10553 0.60536 -1.46344 2.73899 -1.17479 3.03959 0.95884 2.81860 0.74980 -1.33096 -0.99440 2.12692 0.90448 -2.25738 3.10696 -0.05490 1.22174 -1.93102 -0.56814 2.56228 -2.78534 0.34508 -0.60130 -2.71883 1.47548 1.17891 -0.93862 -3.02749 -2.81465 1.35101 -0.73786 0.99347 -2.12784 -0.90719 2.25469 -3.09878 0.06310 -1.21586 1.93363 0.57634 -2.55736 2.78351 -0.35019 -0.00283 2.09241 -2.05996 2.04604 -2.14191 -0.01109 -2.09265 0.00259 2.13341 0.01842 -3.12496 3.13331 -0.01007 -0.00491 3.12971 -3.13709 -0.00247 -0.03198 -3.11620 3.09727 0.01305 3.12100 0.00119 -0.01169 -3.13150 -3.09671 0.04879 -0.00956 3.13594 0.01520 -3.12540 3.13511 -0.00549 -0.00475 3.13585 3.13288 -0.00970 2.83668 -0.26216 -0.32218 2.86216 -3.10663 -0.01048 -0.00255 3.09359 3.11683 -0.01942 0.00628 -3.12997 -2.14408 2.10172 -0.03134 1.04496 -0.99242 -3.12549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.000785 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.764267e-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 1.752 1.7523 1.3889 1.3764 1.2242 1.421 1.3674 1.0092 1.3443 1.3509 1.4551 1.3309 1.5667 1.5213 1.5198 1.0837 1.5671 1.5204 1.5201 1.0867 1.564 1.092 1.0874 1.0913 1.0922 1.3208 1.4075 1.3886 1.3836 1.4056 1.4008 1.0841 1.3908 1.0847 1.084 1.4881 1.4224 1.3847 1.4876 1.0776 1.0897 1.089 1.0908 1.0903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 125.353 115.6981 118.4279 112.2068 119.6977 128.0934 105.2123 99.3453 106.8692 115.1614 98.5759 117.7793 116.5582 99.469 106.9533 115.6244 98.5217 117.5027 116.2207 103.4301 109.4919 110.2693 111.1299 113.9783 108.4259 103.3217 111.0423 109.8217 112.9199 111.4418 108.2428 97.6192 131.1707 131.1984 106.8861 133.1201 119.991 106.8267 131.3404 121.8314 123.2696 118.2359 118.4157 117.9764 121.2218 120.7899 114.1831 122.8571 122.9598 121.0283 118.862 120.1094 120.749 119.9478 119.3032 123.4125 120.0894 116.4902 135.0793 121.403 103.4852 111.5653 117.0083 131.38 107.5284 123.1625 129.3084 105.2427 110.9226 108.1494 111.1635 108.923 112.1582 108.6813 109.8738 109.5335 109.6457 109.6424 109.4492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 51.0578 -132.2242 -137.3916 39.3263 -6.3337 174.6925 -177.6744 3.3518 0.3728 -179.1415 -0.4785 179.2412 178.9854 -1.2949 -176.4139 63.6127 -56.6473 4.1575 -115.8159 123.9241 -0.1242 -177.9303 34.6837 -83.8498 156.9315 -67.3111 174.1555 54.9367 161.4932 42.9597 -76.259 -56.9753 121.8608 51.8228 -129.3411 178.0155 -3.1484 69.9987 -110.6377 -32.5537 146.8099 -159.5898 19.7738 -34.4533 -155.779 84.5378 67.546 -53.7797 -173.4629 -161.2684 77.4059 -42.2773 56.9229 -121.9127 -51.9767 129.1877 -177.5465 3.6179 -69.6652 110.7856 33.0195 -146.5297 159.4824 -20.0668 -0.161 119.8876 -118.0253 117.2303 -122.7211 -0.6339 -119.8981 0.1505 122.2377 1.0569 -179.0457 179.5236 -0.579 -0.2789 179.3226 -179.7426 -0.141 -1.8384 -178.5508 177.4586 0.7461 178.8226 0.0697 -0.6695 -179.4223 -177.4266 2.7966 -0.5464 179.6767 0.8703 -179.0727 179.6288 -0.3142 -0.2726 179.6707 179.5015 -0.5552 162.5276 -15.0228 -18.4624 163.9872 -178.001 -0.6062 -0.1509 177.2439 178.5858 -1.111 0.3643 -179.3325 -122.8557 120.4113 -1.8067 59.8637 -56.8692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0467257261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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3.228859 1.087390 2.238470 3.302970 2.671485 3.256722 3.438399 4.332651 4.470676 4.469900 4.838955 3.496997 4.823051 6.158805 5.219633 6.896152 7.633284 2.703263 4.233184 1.767909 0.000000 5.875992 5.237100 8.330905 8.193843 4.716613 5.350877 8.858536 9.208550 3.224119 2.207865 2.228509 1.091261 3.309418 3.247310 2.678023 4.311230 3.430967 4.480171 4.811115 4.452146 5.482216 6.936393 8.147396 7.540397 8.594159 10.006745 4.220561 2.731626 2.971769 2.430906 0.000000 4.936132 4.167376 8.998067 9.207851 5.311752 6.099284 9.286128 9.766627 3.197959 2.193009 2.210812 1.092154 2.792281 3.888529 3.435985 5.198608 4.498453 3.587881 5.955455 5.670081 6.130443 7.511304 8.793617 7.949607 9.376468 10.329236 4.059658 2.514284 2.356907 2.980397 1.769135 0.000000 6.590061 5.356780 7.600706 7.656707 6.206879 5.334539 9.869199 9.715769 4.502241 2.957429 4.818777 3.916436 4.148152 3.425135 2.155189 3.915595 1.084120 5.064674 3.410902 2.166175 6.268746 7.670009 8.421893 8.762382 8.230592 11.252911 5.465740 2.855735 5.809712 5.070228 3.665704 4.679356 0.000000 7.216577 7.697629 3.882314 3.465217 4.454971 2.619405 6.719307 6.164882 4.797927 5.338783 5.591420 5.915335 5.566253 3.379668 3.845814 2.150335 3.408414 6.543690 1.084675 2.150426 3.774287 4.650669 4.852034 5.991689 4.263864 8.167580 5.096247 6.022788 6.580993 5.276185 5.795777 6.995366 4.306300 0.000000 7.691292 7.198932 6.176230 5.904016 6.025954 4.566176 9.014278 8.573311 5.355276 4.782837 5.931321 5.585389 5.562132 3.867226 3.373975 3.409044 2.157143 6.534243 2.141255 1.083970 5.700027 6.856009 7.251079 8.130405 6.712046 10.457064 6.049206 5.063008 7.009267 5.831027 5.269649 6.567777 2.496901 2.465468 0.000000 5.972547 7.386627 2.069707 2.598464 3.162979 1.009190 4.581804 4.081293 4.059944 5.576806 5.133799 6.027744 5.138735 3.255065 4.424537 2.069135 4.742235 5.896840 2.643213 3.992249 2.049937 2.551421 2.766977 3.912664 2.565450 6.028233 3.799443 6.476514 5.846695 4.877917 6.268103 7.017900 5.804783 2.494271 4.697126 0.000000 6.777293 9.012216 5.284954 5.233980 2.748799 4.191128 2.139726 3.256106 5.179049 7.366604 5.364506 6.893844 6.615102 5.615652 6.958953 5.299862 7.878432 7.263972 6.460992 7.645585 2.876076 2.229118 3.266448 1.077550 4.719190 2.848512 4.425364 8.445033 5.322570 4.835949 7.244862 7.521717 8.907728 6.580933 8.543221 4.614946 0.000000 8.865455 10.751518 2.014796 2.013663 5.644004 4.401604 3.820174 2.509437 7.448687 9.173505 8.398192 9.492149 8.615279 6.841230 8.026227 5.627866 8.207076 9.220270 5.861131 7.203322 4.497975 3.517202 2.150189 4.306019 1.089743 4.884929 6.914458 10.088311 8.935025 7.959844 9.682549 10.457201 9.233293 5.169920 7.599695 3.614607 5.381856 0.000000 8.753442 11.257386 6.417367 6.351209 5.230003 6.324722 2.078070 3.306474 7.625875 9.855268 7.854496 9.397667 9.009184 8.051512 9.423791 7.593948 10.291570 9.517173 8.649961 9.926775 5.127587 3.960733 4.196259 2.638613 5.601436 1.088990 6.778089 10.926829 7.709152 7.332272 9.752000 9.977115 11.342787 8.574615 10.753001 6.470193 2.522842 5.813413 0.000000 8.912733 11.553948 5.802233 6.108061 6.005332 6.508709 2.094392 2.749705 8.165975 10.426177 8.702876 10.220020 9.464693 8.481792 9.888543 7.885230 10.686408 9.843140 8.864354 10.204979 5.560151 4.183911 3.904414 3.194481 5.082670 1.090832 7.238289 11.469929 8.637593 8.291250 10.646659 10.857803 11.762808 8.673609 10.980409 6.394849 3.555798 5.035134 1.781731 0.000000 9.880059 12.310406 6.082407 5.730929 5.962735 6.618958 2.089717 2.697854 8.556222 10.729728 8.898861 10.383520 9.980841 8.695869 10.070194 7.973148 10.749426 10.564990 8.814426 10.161036 5.588084 4.205709 3.884162 3.231728 5.026617 1.090258 7.768698 11.804377 8.933002 8.287984 10.636239 11.087002 11.820519 8.519016 10.858374 6.545443 3.615735 4.953603 1.781226 1.780611 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:2.8373,-2.6984,-1.4668;5.3406,-1.1764,-1.1984;-3.164,1.1103,-2.3433;-3.9871,2.3104,-.6968;-1.0998,-.3582,1.7457;-1.0984,.9161,-.1486;-4.7944,-1.7749,.5117;-5.1274,-.8365,-.3914;1.6546,-.5065,.6816;3.5986,.6846,.8846;1.9779,-.597,2.212;3.3047,.2192,2.3518;3.0715,-.5245,.1283;1.3148,.9453,.3878;2.5108,1.6775,.5082;.136,1.5933,.0432;2.5558,3.0429,.2891;3.6634,-1.3458,-.7201;.1785,2.9782,-.1933;1.3677,3.6895,-.0751;-1.6616,.0335,.731;-3.0195,-.4698,.3885;-4.0635,-.0416,-.4775;-3.5506,-1.59,1.0053;-4.169,1.1323,-1.385;-5.741,-2.8314,.8361;.9588,-1.2512,.3129;4.6211,.9943,.6857;2.1272,-1.642,2.4917;1.1511,-.1997,2.7958;3.2087,1.0747,3.0225;4.123,-.4078,2.7124;3.4844,3.5957,.3756;-.7371,3.4907,-.4681;1.3696,4.756,-.2692;-1.6432,1.216,-.9434;-3.1101,-2.2329,1.7494;-5.1286,1.1686,-1.9002;-5.317,-3.4492,1.6263;-5.93,-3.4438,-.0466;-6.6771,-2.3897,1.1786; 0.2858625 0.0972638 0.0859841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 691 690 690 691 691 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= 1.33D-06 NBF= 678 NBsUse= 673 1.00D-06 EigRej= 8.46D-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 -1.57482520e+00 -6.06743125e-01 4.36653264e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 0.006662799 -0.011437983 0.006740864 -0.014164760 0.002373769 0.003677920 -0.010536241 0.001487284 0.010655169 -0.002402221 0.012097220 -0.007734697 -0.009253272 -0.004849241 -0.014514671 0.001479828 0.000976124 0.005624104 0.003415963 -0.010707293 -0.005252689 0.016557171 0.004694174 0.010049603 0.005641284 -0.004758676 0.002770228 -0.006668047 0.003705906 0.000459990 0.003698412 -0.004040540 -0.006717060 -0.003833552 0.000541340 -0.007213858 -0.001359760 -0.001531279 0.001460900 0.002917067 -0.001347715 0.000751276 -0.002540963 0.002619745 -0.000001214 -0.002804782 0.002448707 0.000020878 -0.004443329 0.003075613 -0.000544400 0.003420925 0.004076782 -0.004317515 0.004849009 0.003236471 0.001572952 -0.000113120 0.005528714 0.000377162 0.007582229 -0.000899732 0.006702622 -0.003829854 0.001894408 -0.000141464 -0.006509212 0.008992302 0.002495713 -0.007824375 -0.006462465 -0.006866150 0.011039107 -0.009232333 -0.000264692 0.004999669 -0.006833061 -0.002077877 0.000398622 0.000679628 -0.000310938 0.000190790 -0.000169373 0.000401387 -0.000264392 -0.001352641 0.000023424 0.001772487 0.000298229 0.000246888 0.000253855 0.001130680 -0.000515311 -0.001111826 -0.000864733 -0.000113500 -0.001222903 0.000508496 -0.000224585 0.001010344 0.000106155 0.000389510 0.000051094 0.001554740 0.000165242 0.002892547 0.001460907 0.002006622 -0.000343550 0.000368318 -0.000179096 0.000148691 0.000646685 -0.000115963 -0.001094608 -0.000780192 -0.001367820 -0.000128095 -0.000490498 0.002056372 0.001466969 0.001255358 -0.000175327 0.016557171 0.004907435 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2054.88196859719 -2054.88196988309 -0.000001285894 -2054.88196987172 0.000000011368 -2054.88196990206 -0.000000030343 -2054.88196990311 -0.000000001051 -2054.88196990364 -0.000000000523 -2054.88196990359 0.000000000048 -2054.88196990371 -0.000000000124 -2054.88196990360 0.000000000115 -2054.88196990 9 2.048260236000e+03 -1.008758247888e+04 3.360157282330e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245717160 LenY= 4245220840 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) PT204126.300S 2021-12-23T14:11:41.000 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 0.556663 0.499591 -0.096002 -0.077822 -0.279585 -0.054401 0.065836 -0.085159 -0.402350 0.161009 -0.284072 -0.630043 -0.559680 -0.065722 -0.322879 0.323407 0.272336 -0.017317 -0.147858 -0.457097 -0.529478 1.124742 -0.914030 -0.124893 -0.103751 -0.265877 0.150225 0.146205 0.134952 0.171664 0.141243 0.143164 0.111627 0.135458 0.126388 0.290457 0.146029 0.195583 0.153026 0.184052 0.184357 -0.00000 -101.56194 -101.56165 -24.71104 -24.70698 -19.09909 -14.43089 -14.36782 -14.35629 -10.36211 -10.29498 -10.27797 -10.24325 -10.24017 -10.23709 -10.22604 -10.20800 -10.20003 -10.19726 -10.19388 -10.18684 -10.18621 -10.18168 -10.18104 -10.17953 -10.17574 -10.16863 -9.47629 -9.47603 -7.24119 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0.58632 0.59105 0.59553 0.59639 0.60312 0.60652 0.61242 0.62989 0.63694 0.63912 0.64432 0.64637 0.65218 0.65461 0.66519 0.66832 0.67724 0.68023 0.68122 0.68467 0.68979 0.69240 0.69480 0.70500 0.70840 0.71287 0.71603 0.72207 0.72441 0.72667 0.73587 0.73700 0.74229 0.74519 0.74692 0.75585 0.76012 0.76309 0.77058 0.78102 0.78420 0.79092 0.79481 0.79945 0.81134 0.81367 0.81692 0.83047 0.83582 0.83857 0.84459 0.84656 0.85910 0.86085 0.86620 0.87312 0.87884 0.88565 0.88708 0.88987 0.89203 0.89761 0.90558 0.91135 0.91671 0.92218 0.93473 0.94300 0.94790 0.95688 0.96478 0.96930 0.97802 0.98278 0.98674 0.98948 1.00006 1.00806 1.01490 1.02658 1.03219 1.03830 1.05368 1.05562 1.06634 1.07187 1.08163 1.08526 1.08958 1.10135 1.10277 1.10656 1.12576 1.13507 1.14562 1.15021 1.17444 1.18291 1.19281 1.20351 1.23032 1.23667 1.24773 1.26625 1.27705 1.28164 1.29104 1.30132 1.30497 1.31177 1.31368 1.33039 1.34436 1.34519 1.35995 1.37490 1.39670 1.40109 1.40449 1.40984 1.41674 1.43031 1.43794 1.44719 1.45859 1.46980 1.48678 1.48991 1.49287 1.49901 1.50895 1.51426 1.51729 1.52307 1.52340 1.53093 1.53470 1.54353 1.56164 1.56572 1.57366 1.58074 1.58649 1.60000 1.60238 1.61103 1.61479 1.62046 1.62263 1.63269 1.64188 1.64511 1.65516 1.66094 1.67409 1.68495 1.70806 1.71465 1.72011 1.72543 1.73075 1.74201 1.75357 1.75725 1.76345 1.77399 1.78140 1.79135 1.79762 1.80254 1.81271 1.81529 1.82675 1.83026 1.83553 1.84731 1.85807 1.86386 1.87668 1.88651 1.89059 1.90478 1.91498 1.91552 1.92612 1.92982 1.93854 1.94537 1.95227 1.96849 1.98478 1.98979 1.99321 1.99785 2.00376 2.01314 2.02280 2.02871 2.02989 2.04231 2.04453 2.05624 2.06513 2.06744 2.08504 2.10181 2.13281 2.14013 2.15298 2.16869 2.17446 2.17978 2.18827 2.19995 2.22890 2.24098 2.25631 2.26832 2.26962 2.28127 2.29264 2.30194 2.31201 2.32459 2.33763 2.35372 2.35939 2.36999 2.38110 2.39232 2.40713 2.41980 2.43041 2.43319 2.44019 2.45119 2.46239 2.48002 2.49076 2.50312 2.51134 2.51888 2.53381 2.54780 2.55433 2.56099 2.57563 2.58678 2.60454 2.61509 2.63431 2.63827 2.65641 2.68071 2.70025 2.70225 2.70695 2.71940 2.72290 2.73245 2.74316 2.75007 2.75577 2.75944 2.76677 2.77871 2.78053 2.78491 2.79314 2.80868 2.82697 2.84057 2.84940 2.86025 2.87164 2.87994 2.88967 2.90844 2.91663 2.92644 2.92973 2.93095 2.94086 2.96397 2.97625 2.99287 3.00339 3.00867 3.02047 3.03223 3.03835 3.04287 3.04686 3.07271 3.08020 3.09421 3.11338 3.15305 3.16021 3.17823 3.22416 3.23488 3.25291 3.25857 3.28333 3.29219 3.34754 3.37631 3.38819 3.39983 3.41311 3.42542 3.43846 3.45696 3.48263 3.53611 3.58381 3.59731 3.61987 3.66294 3.67112 3.67429 3.69214 3.70193 3.73881 3.76264 3.77127 3.79125 3.79358 3.81839 3.83929 3.84219 3.89523 3.94364 3.96191 3.97801 3.98939 4.00468 4.01426 4.03788 4.05606 4.06820 4.13342 4.13874 4.16783 4.19548 4.21043 4.24486 4.28584 4.32229 4.35629 4.36150 4.37388 4.59117 4.76142 4.85794 4.86870 4.89698 4.97326 5.10378 5.14153 5.32057 5.42477 5.84425 6.34629 6.38403 6.40851 6.46067 6.57093 6.66041 9.77074 9.80514 23.50347 23.60529 23.65276 23.74736 23.87040 23.87907 23.89587 23.89906 23.94430 23.95190 23.97255 23.98170 24.08561 24.10108 24.10222 24.15295 24.21277 24.23518 25.82247 25.89130 25.99808 26.11398 26.46874 26.66406 35.48675 35.56303 35.65565 50.05867 66.75058 66.82592 215.76187 215.79941 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 0.555224 0.496212 -0.099289 -0.092398 -0.280117 -0.017562 0.041972 -0.073557 -0.453370 0.183008 -0.240272 -0.641054 -0.598419 -0.091467 -0.315453 0.286709 0.264876 -0.005993 -0.182266 -0.383526 -0.527306 1.230578 -1.036517 -0.127969 -0.060020 -0.259725 0.155294 0.147839 0.134771 0.171666 0.142481 0.144179 0.113628 0.132633 0.128045 0.280746 0.149878 0.202573 0.153506 0.185217 0.185245 -0.00000 -1.70701218e+00 -5.49962273e-01 5.87170937e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3388 -1.3979 1.4924 4.7965 -144.8674 -152.5433 -169.2761 24.6540 2.5371 -7.4793 10.6949 3.0189 -13.7138 24.6540 2.5371 -7.4793 -182.1766 -12.1776 -22.5168 -66.7625 -54.5615 48.5978 -24.9041 -10.2809 4.0381 23.5207 -10780.8305 -3042.3342 -1521.7206 510.3837 -68.1749 171.6479 -75.8609 30.3256 -24.1241 -2189.9689 -2103.4183 -789.4143 -185.2197 -33.9914 -21.3667 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2054.8819699 6.145E-9 4.261E-6 7.3123945,3.5568438,-10.8692383,-18.2503399,3.2802018,4.5387027 C01 [X(C18H15Cl2F2N3O1)] 1.6989571 -0.6174121 -0.5417249 -0.000003202 0.000002435 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-0.000001024 -0.000000564 0.000000052 0.000001267 -0.000000250 -0.000001666 0.000001635 -0.000001049 -0.000001576 -0.000000494 -0.000000212 -0.000000714 0.000000681 -0.000000200 -0.000001985 -0.000000614 -0.000000396 0.000000126 0.000000443 -0.000000176 0.000000316 -0.000000739 0.000000216 -0.000000215 -0.000001628 0.000004633 -0.000003489 0.000000739 -0.000001184 -0.000000004 0.000001528 0.000002057 -0.000002367 0.000001641 -0.000001583 -0.000000241 -0.000000401 0.000000316 -0.000000347 -0.000000103 -0.000000209 0.000000175 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:-2.8544,-2.522,1.6553;-5.3306,-.9798,1.2741;3.2087,1.2359,2.2937;4.0566,2.3069,.5725;1.1309,-.4729,-1.6938;1.1461,.9274,.1093;4.7973,-1.8643,-.3519;5.1439,-.8723,.4865;-1.6285,-.5019,-.6328;-3.5514,.7053,-.9239;-1.9492,-.691,-2.1547;-3.2614,.136,-2.3549;-3.0471,-.4581,-.085;-1.2649,.9607,-.4372;-2.4478,1.703,-.6119;-.076,1.6107,-.1329;-2.4701,3.0808,-.4864;-3.6552,-1.2097,.815;-.0955,3.009,.0085;-1.2721,3.7305,-.1624;1.6965,-.0225,-.706;3.0447,-.5241,-.3247;4.0934,-.0555,.5141;3.5583,-1.6925,-.8618;4.2165,1.1756,1.34;5.7266,-2.9563,-.5998;-.9466,-1.2313,-.2115;-4.569,1.045,-.7506;-2.1156,-1.7499,-2.3631;-1.1141,-.3484,-2.761;-3.149,.9421,-3.0819;-4.0894,-.5002,-2.6751;-3.3888,3.6419,-.614;.828,3.5235,.2513;-1.2562,4.8076,-.0415;1.6938,1.2715,.8839;3.1088,-2.3771,-1.562;5.1752,1.2307,1.8553;5.2943,-3.6192,-1.3478;5.9027,-3.5102,.3232;6.671,-2.5547,-.968; Gaussian 16 GINC-CIBELES2-338 APULGAR Optimization benzovindiflupyr CONF11 gas 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:-2.8544,-2.522,1.6553;-5.3306,-.9798,1.2741;3.2087,1.2359,2.2937;4.0566,2.3069,.5725;1.1309,-.4729,-1.6938;1.1461,.9274,.1093;4.7973,-1.8643,-.3519;5.1438,-.8723,.4865;-1.6285,-.5019,-.6328;-3.5514,.7053,-.9239;-1.9492,-.691,-2.1547;-3.2614,.136,-2.3549;-3.0471,-.4581,-.085;-1.2649,.9607,-.4372;-2.4478,1.703,-.6119;-.0761,1.6107,-.1329;-2.4701,3.0808,-.4864;-3.6552,-1.2097,.815;-.0955,3.009,.0085;-1.2721,3.7305,-.1624;1.6965,-.0225,-.706;3.0447,-.5241,-.3247;4.0934,-.0555,.5141;3.5583,-1.6925,-.8618;4.2165,1.1756,1.34;5.7266,-2.9563,-.5998;-.9466,-1.2313,-.2115;-4.569,1.045,-.7506;-2.1156,-1.7499,-2.3631;-1.1141,-.3484,-2.761;-3.149,.9421,-3.0819;-4.0894,-.5002,-2.6751;-3.3888,3.6419,-.614;.828,3.5235,.2513;-1.2562,4.8076,-.0415;1.6938,1.2715,.8839;3.1088,-2.3771,-1.562;5.1752,1.2307,1.8553;5.2943,-3.6192,-1.3478;5.9027,-3.5102,.3232;6.671,-2.5547,-.968; Optimization benzovindiflupyr CONF11 gas 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/gas/CONF11/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 1.752 1.7523 1.3889 1.3764 1.2242 1.421 1.3674 1.0092 1.3443 1.3509 1.4551 1.3309 1.5667 1.5213 1.5198 1.0837 1.5671 1.5204 1.5201 1.0867 1.564 1.092 1.0874 1.0913 1.0922 1.3208 1.4075 1.3886 1.3836 1.4056 1.4008 1.0841 1.3908 1.0847 1.084 1.4881 1.4224 1.3847 1.4876 1.0776 1.0897 1.089 1.0908 1.0903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 41 125.353 115.6981 118.4279 112.2068 119.6977 128.0934 105.2123 99.3453 106.8692 115.1614 98.5759 117.7793 116.5582 99.469 106.9533 115.6244 98.5217 117.5027 116.2207 103.4301 109.4919 110.2693 111.1299 113.9783 108.4259 103.3217 111.0423 109.8217 112.9199 111.4418 108.2428 97.6192 131.1707 131.1984 106.8861 133.1201 119.991 106.8267 131.3404 121.8314 123.2696 118.2359 118.4157 117.9764 121.2218 120.7899 114.1831 122.8571 122.9598 121.0283 118.862 120.1094 120.749 119.9478 119.3032 123.4125 120.0894 116.4902 135.0793 121.403 103.4852 111.5653 117.0083 131.38 107.5284 123.1625 129.3084 105.2427 110.9226 108.1494 111.1635 108.923 112.1582 108.6813 109.8738 109.5335 109.6457 109.6424 109.4492 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 51.0578 -132.2242 -137.3916 39.3263 -6.3337 174.6925 -177.6744 3.3518 0.3728 -179.1415 -0.4785 179.2412 178.9854 -1.2949 -176.4139 63.6127 -56.6473 4.1575 -115.8159 123.9241 -0.1242 -177.9303 34.6837 -83.8498 156.9315 -67.3111 174.1555 54.9367 161.4932 42.9597 -76.259 -56.9753 121.8608 51.8228 -129.3411 178.0155 -3.1484 69.9987 -110.6377 -32.5537 146.8099 -159.5898 19.7738 -34.4533 -155.779 84.5378 67.546 -53.7797 -173.4629 -161.2684 77.4059 -42.2773 56.9229 -121.9127 -51.9767 129.1877 -177.5465 3.6179 -69.6652 110.7856 33.0195 -146.5297 159.4824 -20.0668 -0.161 119.8876 -118.0253 117.2303 -122.7211 -0.6339 -119.8981 0.1505 122.2377 1.0569 -179.0457 179.5236 -0.579 -0.2789 179.3226 -179.7426 -0.141 -1.8384 -178.5508 177.4586 0.7461 178.8226 0.0697 -0.6695 -179.4223 -177.4266 2.7966 -0.5464 179.6767 0.8703 -179.0727 179.6288 -0.3142 -0.2726 179.6707 179.5015 -0.5552 162.5276 -15.0228 -18.4624 163.9872 -178.001 -0.6062 -0.1509 177.2439 178.5858 -1.111 0.3643 -179.3325 -122.8557 120.4113 -1.8067 59.8637 -56.8692 -179.0872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00263 0.00323 0.00401 0.00448 0.00491 0.00730 0.00854 0.00891 0.00933 0.01396 0.01432 0.01480 0.01715 0.01731 0.01869 0.01935 0.02272 0.02349 0.02552 0.02627 0.02850 0.02866 0.02898 0.03637 0.03902 0.04019 0.04120 0.04259 0.04613 0.04645 0.04810 0.04982 0.05370 0.05823 0.05842 0.05999 0.06067 0.06195 0.06986 0.07384 0.08662 0.09599 0.10072 0.10964 0.11495 0.11531 0.11833 0.11910 0.12260 0.12680 0.13218 0.13397 0.14357 0.15691 0.15819 0.15966 0.16257 0.17636 0.18057 0.18396 0.18960 0.19326 0.19471 0.19768 0.19818 0.19984 0.20449 0.20587 0.21719 0.21949 0.22088 0.23059 0.24036 0.24351 0.24417 0.25784 0.26282 0.26386 0.28882 0.29574 0.30366 0.31152 0.31530 0.33012 0.33108 0.33443 0.33769 0.33884 0.34131 0.34237 0.34429 0.34748 0.34801 0.34887 0.34925 0.35545 0.35650 0.35753 0.36061 0.37180 0.37475 0.39279 0.39953 0.41767 0.42550 0.43150 0.44787 0.45565 0.45916 0.47471 0.49443 0.53110 0.56242 0.58875 0.63892 0.79094 Angle between quadratic step and forces= 73.36 degrees. 1 2 0.00023785 0.00000006 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 3.31083 3.31137 2.62458 2.60101 2.31335 2.68526 2.58407 1.90709 2.54032 2.55276 2.74977 2.51501 2.96072 2.87484 2.87192 2.04796 2.96137 2.87317 2.87257 2.05364 2.95551 2.06357 2.05487 2.06218 2.06387 2.49601 2.65975 2.62414 2.61469 2.65612 2.64713 2.04869 2.62820 2.04974 2.04841 2.81211 2.68786 2.61671 2.81114 2.03627 2.05932 2.05789 2.06137 2.06029 2.18782 2.01931 2.06696 1.95838 2.08912 2.23565 1.83630 1.73390 1.86522 2.00995 1.72047 2.05564 2.03432 1.73606 1.86669 2.01803 1.71953 2.05081 2.02843 1.80519 1.91099 1.92456 1.93958 1.98930 1.89239 1.80330 1.93805 1.91675 1.97082 1.94503 1.88919 1.70378 2.28936 2.28984 1.86551 2.32338 2.09424 1.86448 2.29232 2.12636 2.15146 2.06361 2.06674 2.05908 2.11572 2.10818 1.99287 2.14426 2.14605 2.11234 2.07453 2.09630 2.10747 2.09348 2.08223 2.15395 2.09596 2.03314 2.35758 2.11888 1.80616 1.94718 2.04218 2.29301 1.87673 2.14959 2.25686 1.83683 1.93596 1.88756 1.94017 1.90106 1.95753 1.89685 1.91766 1.91172 1.91368 1.91362 1.91025 0.89113 -2.30775 -2.39794 0.68637 -0.11054 3.04896 -3.10100 0.05850 0.00651 -3.12661 -0.00835 3.12835 3.12388 -0.02260 -3.07900 1.11025 -0.98868 0.07256 -2.02137 2.16288 -0.00217 -3.10547 0.60535 -1.46345 2.73897 -1.17480 3.03959 0.95883 2.81859 0.74979 -1.33097 -0.99441 2.12687 0.90448 -2.25743 3.10696 -0.05495 1.22171 -1.93099 -0.56817 2.56232 -2.78537 0.34512 -0.60132 -2.71886 1.47546 1.17890 -0.93863 -3.02750 -2.81466 1.35099 -0.73788 0.99349 -2.12778 -0.90717 2.25475 -3.09877 0.06315 -1.21589 1.93357 0.57630 -2.55743 2.78349 -0.35023 -0.00281 2.09243 -2.05993 2.04605 -2.14189 -0.01106 -2.09262 0.00263 2.13345 0.01845 -3.12494 3.13328 -0.01010 -0.00487 3.12977 -3.13710 -0.00246 -0.03209 -3.11630 3.09724 0.01302 3.12104 0.00122 -0.01169 -3.13151 -3.09668 0.04881 -0.00954 3.13595 0.01519 -3.12541 3.13511 -0.00548 -0.00476 3.13585 3.13289 -0.00969 2.83664 -0.26220 -0.32223 2.86212 -3.10670 -0.01058 -0.00263 3.09349 3.11691 -0.01939 0.00636 -3.12994 -2.14424 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0.00002 0.00005 -0.00003 -0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00010 -0.00010 -0.00058 -0.00058 -0.00013 -0.00010 0.00036 0.00039 0.00002 -0.00007 0.00001 -0.00001 0.00010 0.00008 -0.00022 -0.00021 -0.00021 -0.00032 -0.00031 -0.00031 -0.00003 -0.00013 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00005 0.00000 0.00005 0.00002 0.00007 0.00004 -0.00005 0.00003 -0.00006 0.00002 -0.00007 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00006 -0.00002 -0.00007 -0.00001 -0.00005 0.00003 0.00007 0.00004 0.00008 0.00002 0.00007 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00005 -0.00003 -0.00003 0.00003 0.00004 -0.00004 -0.00008 0.00003 -0.00001 0.00011 0.00011 0.00002 0.00002 -0.00005 -0.00003 -0.00000 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00007 -0.00006 0.00005 0.00017 0.00004 0.00015 -0.00004 -0.00002 -0.00003 -0.00000 0.00045 0.00047 0.00054 0.00033 0.00035 0.00042 -0.00002 -0.00000 -0.00008 0.00009 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00003 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00007 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00003 0.00003 -0.00000 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-0.00001 -0.00001 -0.00004 -0.00003 -0.00007 -0.00006 0.00005 0.00017 0.00004 0.00015 -0.00004 -0.00002 -0.00003 -0.00000 0.00045 0.00047 0.00054 0.00033 0.00035 0.00042 3.31081 3.31137 2.62451 2.60110 2.31335 2.68523 2.58408 1.90708 2.54031 2.55274 2.74976 2.51501 2.96070 2.87485 2.87193 2.04796 2.96137 2.87317 2.87257 2.05365 2.95552 2.06357 2.05487 2.06218 2.06387 2.49602 2.65977 2.62414 2.61468 2.65615 2.64715 2.04869 2.62819 2.04974 2.04841 2.81212 2.68786 2.61671 2.81113 2.03628 2.05932 2.05790 2.06137 2.06029 2.18784 2.01924 2.06695 1.95838 2.08910 2.23567 1.83630 1.73391 1.86522 2.00993 1.72048 2.05563 2.03433 1.73607 1.86669 2.01803 1.71952 2.05080 2.02843 1.80520 1.91101 1.92457 1.93958 1.98930 1.89237 1.80330 1.93805 1.91677 1.97083 1.94502 1.88918 1.70377 2.28936 2.28985 1.86550 2.32341 2.09423 1.86448 2.29230 2.12638 2.15149 2.06359 2.06674 2.05907 2.11572 2.10819 1.99286 2.14427 2.14605 2.11235 2.07453 2.09630 2.10746 2.09348 2.08224 2.15395 2.09595 2.03314 2.35755 2.11891 1.80615 1.94718 2.04219 2.29301 1.87673 2.14958 2.25687 1.83682 1.93599 1.88762 1.94014 1.90102 1.95754 1.89687 1.91765 1.91173 1.91367 1.91361 1.91025 0.89103 -2.30785 -2.39852 0.68579 -0.11068 3.04886 -3.10064 0.05889 0.00652 -3.12668 -0.00834 3.12834 3.12399 -0.02252 -3.07922 1.11004 -0.98889 0.07224 -2.02168 2.16257 -0.00220 -3.10560 0.60536 -1.46344 2.73900 -1.17480 3.03959 0.95884 2.81859 0.74979 -1.33096 -0.99441 2.12692 0.90448 -2.25738 3.10698 -0.05488 1.22175 -1.93104 -0.56814 2.56226 -2.78535 0.34505 -0.60130 -2.71884 1.47548 1.17892 -0.93862 -3.02748 -2.81465 1.35101 -0.73786 0.99348 -2.12784 -0.90719 2.25468 -3.09878 0.06309 -1.21586 1.93365 0.57634 -2.55734 2.78352 -0.35016 -0.00283 2.09241 -2.05997 2.04605 -2.14190 -0.01109 -2.09265 0.00259 2.13340 0.01842 -3.12496 3.13331 -0.01007 -0.00491 3.12969 -3.13707 -0.00247 -0.03197 -3.11618 3.09725 0.01304 3.12099 0.00118 -0.01169 -3.13150 -3.09670 0.04880 -0.00956 3.13595 0.01519 -3.12541 3.13510 -0.00550 -0.00475 3.13586 3.13288 -0.00970 2.83660 -0.26222 -0.32230 2.86206 -3.10665 -0.01041 -0.00259 3.09364 3.11687 -0.01941 0.00633 -3.12995 -2.14379 2.10204 -0.03099 1.04515 -0.99220 -3.12524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001407 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.562390e-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 1.752 1.7523 1.3889 1.3764 1.2242 1.421 1.3674 1.0092 1.3443 1.3509 1.4551 1.3309 1.5667 1.5213 1.5198 1.0837 1.5671 1.5204 1.5201 1.0867 1.564 1.092 1.0874 1.0913 1.0922 1.3208 1.4075 1.3886 1.3836 1.4056 1.4008 1.0841 1.3908 1.0847 1.084 1.4881 1.4224 1.3847 1.4876 1.0776 1.0897 1.089 1.0908 1.0903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 125.353 115.6981 118.4279 112.2068 119.6977 128.0934 105.2123 99.3453 106.8692 115.1614 98.5759 117.7793 116.5582 99.469 106.9533 115.6244 98.5217 117.5027 116.2207 103.4301 109.4919 110.2693 111.1299 113.9783 108.4259 103.3217 111.0423 109.8217 112.9199 111.4418 108.2428 97.6192 131.1707 131.1984 106.8861 133.1201 119.991 106.8267 131.3404 121.8314 123.2696 118.2359 118.4157 117.9764 121.2218 120.7899 114.1831 122.8571 122.9598 121.0283 118.862 120.1094 120.749 119.9478 119.3032 123.4125 120.0894 116.4902 135.0793 121.403 103.4852 111.5653 117.0083 131.38 107.5284 123.1625 129.3084 105.2427 110.9226 108.1494 111.1635 108.923 112.1582 108.6813 109.8738 109.5335 109.6457 109.6424 109.4492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 51.0578 -132.2242 -137.3916 39.3263 -6.3337 174.6925 -177.6744 3.3518 0.3728 -179.1415 -0.4785 179.2412 178.9854 -1.2949 -176.4139 63.6127 -56.6473 4.1575 -115.8159 123.9241 -0.1242 -177.9303 34.6837 -83.8498 156.9315 -67.3111 174.1555 54.9367 161.4932 42.9597 -76.259 -56.9753 121.8608 51.8228 -129.3411 178.0155 -3.1484 69.9987 -110.6377 -32.5537 146.8099 -159.5898 19.7738 -34.4533 -155.779 84.5378 67.546 -53.7797 -173.4629 -161.2684 77.4059 -42.2773 56.9229 -121.9127 -51.9767 129.1877 -177.5465 3.6179 -69.6652 110.7856 33.0195 -146.5297 159.4824 -20.0668 -0.161 119.8876 -118.0253 117.2303 -122.7211 -0.6339 -119.8981 0.1505 122.2377 1.0569 -179.0457 179.5236 -0.579 -0.2789 179.3226 -179.7426 -0.141 -1.8384 -178.5508 177.4586 0.7461 178.8226 0.0697 -0.6695 -179.4223 -177.4266 2.7966 -0.5464 179.6767 0.8703 -179.0727 179.6288 -0.3142 -0.2726 179.6707 179.5015 -0.5552 162.5276 -15.0228 -18.4624 163.9872 -178.001 -0.6062 -0.1509 177.2439 178.5858 -1.111 0.3643 -179.3325 -122.8557 120.4113 -1.8067 59.8637 -56.8692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 704 A 678 A 678 1090 704 102 102 2624.3298673624 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 -0.0468767145 0.000000 2.942016 0.000000 7.161684 8.880750 0.000000 8.500129 9.970663 2.197405 0.000000 5.594371 7.128499 4.810142 4.628540 0.000000 5.503840 6.851398 3.020135 3.254031 2.282993 0.000000 7.937873 10.295691 4.374312 4.336150 4.144862 4.619315 0.000000 8.249773 10.504550 3.384598 3.361062 4.584463 4.400378 1.344277 0.000000 3.289204 4.191652 5.914635 6.454683 2.956464 3.208130 6.574717 6.874233 0.000000 4.189689 3.291858 7.505549 7.917475 4.889180 4.814895 8.753931 8.949033 2.288969 0.000000 4.322919 4.824284 7.078475 7.245333 3.121973 4.162399 7.081135 7.570996 1.566745 2.455871 0.000000 4.828285 4.323887 8.042508 8.175374 4.483324 5.111256 8.541518 8.929690 2.457436 1.567089 1.563989 0.000000 2.706512 2.708057 6.903834 7.651197 4.477018 4.420464 7.973949 8.221302 1.521301 1.520417 2.354384 2.356139 0.000000 4.362791 4.819125 5.248425 5.581213 3.061646 2.472330 6.688668 6.729383 1.519754 2.351677 2.479164 2.888630 2.305110 0.000000 4.812051 4.366277 6.376256 6.638938 4.325759 3.746726 8.079985 8.091502 2.352296 1.520099 2.891417 2.481067 2.303765 1.407480 0.000000 5.291089 6.024966 4.101032 4.249874 2.869532 1.420976 5.989464 5.813464 2.668891 3.677416 3.590812 4.154348 3.620705 1.388635 2.421415 0.000000 6.010453 5.269727 6.586404 6.657172 5.201234 4.250694 8.791317 8.633949 3.683074 2.646447 4.157004 3.576189 3.608063 2.439197 1.383634 2.831498 0.000000 1.752018 1.752302 7.435069 8.479232 5.453729 5.302616 8.557783 8.811635 2.589312 2.588778 3.463877 3.466157 1.320834 3.462974 3.460845 4.654384 4.637487 0.000000 6.396463 6.702084 4.391293 4.248667 4.065108 2.425816 6.915115 6.537857 3.884272 4.256721 4.669628 4.884967 4.554307 2.400312 2.761140 1.405558 2.426659 5.578440 0.000000 6.700868 6.381362 5.686231 5.564382 5.078184 3.712004 8.256907 7.922862 4.273357 3.863569 4.896674 4.656708 4.549909 2.783437 2.386447 2.434162 1.400801 5.571377 1.390784 0.000000 5.703792 7.363217 3.587243 3.553974 1.224173 1.367432 3.623934 3.745444 3.360201 5.302591 3.979547 5.227373 4.803868 3.131864 4.490191 2.477424 5.199879 5.688885 3.593265 4.815939 0.000000 6.535311 8.538641 3.159183 3.137412 2.353651 2.428913 2.206571 2.277262 4.683375 6.736326 5.321210 6.657661 6.096825 4.559502 5.933787 3.785865 6.590380 6.830589 4.738558 6.063194 1.488104 0.000000 7.460382 9.499672 2.370127 2.363435 3.718330 3.133192 2.125378 1.330885 5.852817 7.816016 6.636246 7.896988 7.176927 5.536153 6.866483 4.536477 7.342821 7.839884 5.214788 6.601596 2.689799 1.422352 0.000000 6.938676 9.169589 4.319099 4.277889 2.841113 3.691231 1.350860 2.237089 5.326594 7.503334 5.745138 7.216734 6.764439 5.521049 6.903981 4.964903 7.698398 7.421491 6.017544 7.295914 2.505834 1.384702 2.204326 0.000000 7.985555 9.787618 1.388870 1.376395 4.630650 3.317221 3.527191 2.404648 6.393022 8.104773 7.328943 8.405565 7.580260 5.766307 6.964330 4.559081 7.188615 8.241932 4.871121 6.237810 3.460067 2.652061 1.487593 3.675184 0.000000 8.882985 11.387717 5.682169 5.644822 5.337130 6.047066 1.455117 2.421286 7.753919 9.979646 8.152738 9.665812 9.136951 8.015600 9.409085 7.399063 10.180586 9.647325 8.357704 9.689517 4.985993 3.631013 3.510339 2.523409 4.807880 0.000000 2.964818 4.635641 5.443316 6.177863 2.662398 3.023641 5.780473 6.140858 1.083733 3.323021 2.252330 3.438320 2.241791 2.226411 3.320230 2.973352 4.581498 2.896618 4.330421 4.972706 2.948197 4.055048 5.226016 4.574899 5.904122 6.903545 0.000000 4.631614 2.962977 8.354418 8.817268 5.973434 5.780609 9.815880 9.977265 3.324629 1.086741 3.442177 2.260483 2.240247 3.320035 2.225191 4.570332 2.935905 2.893069 4.944235 4.292699 6.355941 7.785308 8.823170 8.576619 9.031789 11.046843 4.312027 0.000000 4.158075 4.915169 7.677840 7.948081 3.552217 4.890758 7.200470 7.847934 2.188352 3.187598 1.091994 2.206769 2.779611 3.432278 3.885895 4.519651 5.194549 3.572508 5.687934 5.965726 4.501361 5.682086 7.049935 5.869409 7.897334 8.128024 2.503004 4.053547 0.000000 5.220797 5.870236 6.837169 6.700713 2.488837 3.869731 6.561019 7.069851 2.194884 3.228859 1.087390 2.238470 3.302970 2.671485 3.256722 3.438399 4.332651 4.470676 4.469900 4.838955 3.496997 4.823051 6.158805 5.219633 6.896152 7.633284 2.703263 4.233184 1.767909 0.000000 5.875992 5.237100 8.330905 8.193843 4.716613 5.350877 8.858536 9.208550 3.224119 2.207865 2.228509 1.091261 3.309418 3.247310 2.678023 4.311230 3.430967 4.480171 4.811115 4.452146 5.482216 6.936393 8.147396 7.540397 8.594159 10.006745 4.220561 2.731626 2.971769 2.430906 0.000000 4.936132 4.167376 8.998067 9.207851 5.311752 6.099284 9.286128 9.766627 3.197959 2.193009 2.210812 1.092154 2.792281 3.888529 3.435985 5.198608 4.498453 3.587881 5.955455 5.670081 6.130443 7.511304 8.793617 7.949607 9.376468 10.329236 4.059658 2.514284 2.356907 2.980397 1.769135 0.000000 6.590061 5.356780 7.600706 7.656707 6.206879 5.334539 9.869199 9.715769 4.502241 2.957429 4.818777 3.916436 4.148152 3.425135 2.155189 3.915595 1.084120 5.064674 3.410902 2.166175 6.268746 7.670009 8.421893 8.762382 8.230592 11.252911 5.465740 2.855735 5.809712 5.070228 3.665704 4.679356 0.000000 7.216577 7.697629 3.882314 3.465217 4.454971 2.619405 6.719307 6.164882 4.797927 5.338783 5.591420 5.915335 5.566253 3.379668 3.845814 2.150335 3.408414 6.543690 1.084675 2.150426 3.774287 4.650669 4.852034 5.991689 4.263864 8.167580 5.096247 6.022788 6.580993 5.276185 5.795777 6.995366 4.306300 0.000000 7.691292 7.198932 6.176230 5.904016 6.025954 4.566176 9.014278 8.573311 5.355276 4.782837 5.931321 5.585389 5.562132 3.867226 3.373975 3.409044 2.157143 6.534243 2.141255 1.083970 5.700027 6.856009 7.251079 8.130405 6.712046 10.457064 6.049206 5.063008 7.009267 5.831027 5.269649 6.567777 2.496901 2.465468 0.000000 5.972547 7.386627 2.069707 2.598464 3.162979 1.009190 4.581804 4.081293 4.059944 5.576806 5.133799 6.027744 5.138735 3.255065 4.424537 2.069135 4.742235 5.896840 2.643213 3.992249 2.049937 2.551421 2.766977 3.912664 2.565450 6.028233 3.799443 6.476514 5.846695 4.877917 6.268103 7.017900 5.804783 2.494271 4.697126 0.000000 6.777293 9.012216 5.284954 5.233980 2.748799 4.191128 2.139726 3.256106 5.179049 7.366604 5.364506 6.893844 6.615102 5.615652 6.958953 5.299862 7.878432 7.263972 6.460992 7.645585 2.876076 2.229118 3.266448 1.077550 4.719190 2.848512 4.425364 8.445033 5.322570 4.835949 7.244862 7.521717 8.907728 6.580933 8.543221 4.614946 0.000000 8.865455 10.751518 2.014796 2.013663 5.644004 4.401604 3.820174 2.509437 7.448687 9.173505 8.398192 9.492149 8.615279 6.841230 8.026227 5.627866 8.207076 9.220270 5.861131 7.203322 4.497975 3.517202 2.150189 4.306019 1.089743 4.884929 6.914458 10.088311 8.935025 7.959844 9.682549 10.457201 9.233293 5.169920 7.599695 3.614607 5.381856 0.000000 8.753442 11.257386 6.417367 6.351209 5.230003 6.324722 2.078070 3.306474 7.625875 9.855268 7.854496 9.397667 9.009184 8.051512 9.423791 7.593948 10.291570 9.517173 8.649961 9.926775 5.127587 3.960733 4.196259 2.638613 5.601436 1.088990 6.778089 10.926829 7.709152 7.332272 9.752000 9.977115 11.342787 8.574615 10.753001 6.470193 2.522842 5.813413 0.000000 8.912733 11.553948 5.802233 6.108061 6.005332 6.508709 2.094392 2.749705 8.165975 10.426177 8.702876 10.220020 9.464693 8.481792 9.888543 7.885230 10.686408 9.843140 8.864354 10.204979 5.560151 4.183911 3.904414 3.194481 5.082670 1.090832 7.238289 11.469929 8.637593 8.291250 10.646659 10.857803 11.762808 8.673609 10.980409 6.394849 3.555798 5.035134 1.781731 0.000000 9.880059 12.310406 6.082407 5.730929 5.962735 6.618958 2.089717 2.697854 8.556222 10.729728 8.898861 10.383520 9.980841 8.695869 10.070194 7.973148 10.749426 10.564990 8.814426 10.161036 5.588084 4.205709 3.884162 3.231728 5.026617 1.090258 7.768698 11.804377 8.933002 8.287984 10.636239 11.087002 11.820519 8.519016 10.858374 6.545443 3.615735 4.953603 1.781226 1.780611 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:2.8373,-2.6984,-1.4668;5.3406,-1.1764,-1.1984;-3.164,1.1103,-2.3433;-3.9871,2.3104,-.6968;-1.0998,-.3582,1.7457;-1.0984,.9161,-.1486;-4.7944,-1.7749,.5117;-5.1274,-.8365,-.3914;1.6546,-.5065,.6816;3.5986,.6846,.8846;1.9779,-.597,2.212;3.3047,.2192,2.3518;3.0715,-.5245,.1283;1.3148,.9453,.3878;2.5108,1.6775,.5082;.136,1.5933,.0432;2.5558,3.0429,.2891;3.6634,-1.3458,-.7201;.1785,2.9782,-.1933;1.3677,3.6895,-.0751;-1.6616,.0335,.731;-3.0195,-.4698,.3885;-4.0635,-.0416,-.4775;-3.5506,-1.59,1.0053;-4.169,1.1323,-1.385;-5.741,-2.8314,.8361;.9588,-1.2512,.3129;4.6211,.9943,.6857;2.1272,-1.642,2.4917;1.1511,-.1997,2.7958;3.2087,1.0747,3.0225;4.123,-.4078,2.7124;3.4844,3.5957,.3756;-.7371,3.4907,-.4681;1.3696,4.756,-.2692;-1.6432,1.216,-.9434;-3.1101,-2.2329,1.7494;-5.1286,1.1686,-1.9002;-5.317,-3.4492,1.6263;-5.93,-3.4438,-.0466;-6.6771,-2.3897,1.1786; 0.2858625 0.0972638 0.0859841 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= 1.33D-06 NBF= 678 NBsUse= 673 1.00D-06 EigRej= 8.46D-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 -2054.88196990348 -2054.88196990347 0.000000000016 -2054.88196990 2 2.048260236058e+03 -1.008758247977e+04 3.360157283164e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245717160 LenY= 4245220840 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 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= 4246732800 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.17% of shell-pairs survive, threshold= 0.20 IRatSp=74. 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= 2.97D+02 6.22D+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= 8.37D+01 1.54D+00. 123 vectors produced by pass 2 Test12= 5.82D-14 1.00D-09 XBig12= 7.70D-01 1.20D-01. 123 vectors produced by pass 3 Test12= 5.82D-14 1.00D-09 XBig12= 4.38D-03 6.64D-03. 123 vectors produced by pass 4 Test12= 5.82D-14 1.00D-09 XBig12= 1.52D-05 2.50D-04. 121 vectors produced by pass 5 Test12= 5.82D-14 1.00D-09 XBig12= 3.00D-08 9.68D-06. 58 vectors produced by pass 6 Test12= 5.82D-14 1.00D-09 XBig12= 4.30D-11 4.14D-07. 3 vectors produced by pass 7 Test12= 5.82D-14 1.00D-09 XBig12= 6.09D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 797 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.037 19.219 270.830 2.462 -8.618 199.540 431.466 25.335 412.016 14.795 -22.079 323.626 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT129098.800S 2021-12-23T15:41:25.000 -101.56194 -101.56165 -24.71104 -24.70698 -19.09909 -14.43089 -14.36782 -14.35629 -10.36211 -10.29498 -10.27797 -10.24325 -10.24017 -10.23709 -10.22604 -10.20800 -10.20003 -10.19726 -10.19388 -10.18684 -10.18621 -10.18168 -10.18104 -10.17953 -10.17574 -10.16863 -9.47629 -9.47603 -7.24119 -7.24093 -7.23086 -7.23075 -7.23060 -7.23047 -1.27568 -1.21728 -1.09466 -1.05455 -0.95011 -0.92191 -0.89536 -0.88984 -0.84252 -0.83318 -0.82849 -0.77662 -0.76728 -0.75012 -0.73937 -0.72682 -0.71322 -0.66979 -0.65515 -0.62569 -0.61864 -0.60967 -0.58667 -0.58352 -0.56860 -0.56392 -0.56072 -0.54450 -0.53441 -0.52216 -0.51404 -0.50738 -0.49789 -0.48607 -0.46856 -0.46436 -0.45838 -0.45575 -0.45171 -0.44600 -0.44215 -0.43587 -0.43448 -0.43032 -0.42845 -0.42447 -0.41668 -0.39399 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0.88987 0.89203 0.89761 0.90558 0.91135 0.91671 0.92218 0.93473 0.94300 0.94790 0.95688 0.96478 0.96930 0.97802 0.98278 0.98674 0.98948 1.00006 1.00806 1.01490 1.02658 1.03219 1.03830 1.05368 1.05562 1.06634 1.07187 1.08163 1.08526 1.08958 1.10135 1.10277 1.10656 1.12576 1.13507 1.14562 1.15021 1.17444 1.18291 1.19281 1.20351 1.23032 1.23667 1.24773 1.26625 1.27705 1.28164 1.29104 1.30132 1.30497 1.31177 1.31368 1.33039 1.34436 1.34519 1.35995 1.37490 1.39670 1.40109 1.40449 1.40984 1.41674 1.43031 1.43794 1.44719 1.45859 1.46980 1.48678 1.48991 1.49287 1.49901 1.50895 1.51426 1.51729 1.52307 1.52340 1.53093 1.53470 1.54353 1.56164 1.56572 1.57366 1.58074 1.58649 1.60000 1.60238 1.61103 1.61479 1.62046 1.62263 1.63269 1.64188 1.64511 1.65516 1.66094 1.67409 1.68495 1.70806 1.71465 1.72011 1.72543 1.73075 1.74201 1.75357 1.75725 1.76345 1.77399 1.78140 1.79135 1.79762 1.80254 1.81271 1.81529 1.82675 1.83026 1.83553 1.84731 1.85807 1.86386 1.87668 1.88651 1.89059 1.90478 1.91498 1.91552 1.92612 1.92982 1.93854 1.94537 1.95227 1.96849 1.98478 1.98979 1.99321 1.99785 2.00376 2.01314 2.02280 2.02871 2.02989 2.04231 2.04453 2.05624 2.06513 2.06744 2.08504 2.10181 2.13281 2.14013 2.15298 2.16869 2.17446 2.17978 2.18827 2.19995 2.22890 2.24098 2.25631 2.26832 2.26962 2.28127 2.29264 2.30194 2.31201 2.32459 2.33763 2.35372 2.35939 2.36999 2.38110 2.39232 2.40713 2.41980 2.43041 2.43319 2.44019 2.45119 2.46239 2.48002 2.49076 2.50312 2.51134 2.51888 2.53381 2.54780 2.55433 2.56099 2.57563 2.58678 2.60454 2.61509 2.63431 2.63827 2.65641 2.68071 2.70025 2.70225 2.70695 2.71940 2.72290 2.73245 2.74316 2.75007 2.75577 2.75944 2.76677 2.77871 2.78053 2.78491 2.79314 2.80868 2.82697 2.84057 2.84940 2.86025 2.87164 2.87994 2.88967 2.90844 2.91663 2.92644 2.92973 2.93095 2.94086 2.96397 2.97625 2.99287 3.00339 3.00867 3.02047 3.03223 3.03835 3.04287 3.04686 3.07271 3.08020 3.09421 3.11338 3.15305 3.16021 3.17823 3.22416 3.23488 3.25291 3.25857 3.28333 3.29219 3.34754 3.37631 3.38819 3.39983 3.41311 3.42542 3.43846 3.45696 3.48263 3.53611 3.58381 3.59731 3.61987 3.66294 3.67112 3.67429 3.69214 3.70193 3.73881 3.76264 3.77127 3.79125 3.79358 3.81839 3.83929 3.84219 3.89523 3.94364 3.96191 3.97801 3.98939 4.00468 4.01426 4.03788 4.05606 4.06820 4.13342 4.13874 4.16783 4.19548 4.21043 4.24486 4.28584 4.32229 4.35629 4.36150 4.37388 4.59117 4.76142 4.85794 4.86870 4.89698 4.97326 5.10378 5.14153 5.32057 5.42477 5.84425 6.34629 6.38403 6.40851 6.46067 6.57093 6.66041 9.77074 9.80514 23.50347 23.60529 23.65276 23.74736 23.87040 23.87907 23.89587 23.89906 23.94430 23.95190 23.97255 23.98170 24.08561 24.10108 24.10222 24.15295 24.21277 24.23518 25.82247 25.89130 25.99808 26.11398 26.46874 26.66406 35.48675 35.56303 35.65565 50.05867 66.75058 66.82592 215.76187 215.79941 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 0.555224 0.496212 -0.099289 -0.092398 -0.280117 -0.017562 0.041972 -0.073557 -0.453370 0.183008 -0.240272 -0.641054 -0.598419 -0.091467 -0.315453 0.286709 0.264876 -0.005993 -0.182266 -0.383526 -0.527305 1.230578 -1.036517 -0.127969 -0.060020 -0.259725 0.155294 0.147839 0.134771 0.171666 0.142481 0.144179 0.113628 0.132633 0.128045 0.280746 0.149878 0.202573 0.153506 0.185217 0.185245 -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 0.555224 0.496212 -0.099289 -0.092398 -0.280117 0.263184 0.041972 -0.073557 -0.298076 0.330848 0.066166 -0.354393 -0.598419 -0.091467 -0.315453 0.286709 0.378504 -0.005993 -0.049633 -0.255480 -0.527305 1.230578 -1.036517 0.021909 0.142553 0.264243 0.00000 -1.70701247e+00 -5.49961663e-01 5.87171044e-01 3.17037243e+02 1.92193925e+01 2.70829512e+02 2.46239384e+00 -8.61789888e+00 1.99540173e+02 -2.1630 -1.5045 0.0009 0.0018 0.0019 1.8748 12.2644 19.7218 43.5347 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 12.2546 19.7214 43.5345 50.2252 53.1330 57.6649 69.9048 77.8790 98.8307 112.1247 131.1200 149.7003 163.6405 176.9062 188.9122 212.9292 226.7692 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/benzovindiflupyr/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction benzovindiflupyr CONF11 gas 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 2624.3298673624 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 -0.0468767145 0.000000 2.942016 0.000000 7.161684 8.880750 0.000000 8.500129 9.970663 2.197405 0.000000 5.594371 7.128499 4.810142 4.628540 0.000000 5.503840 6.851398 3.020135 3.254031 2.282993 0.000000 7.937873 10.295691 4.374312 4.336150 4.144862 4.619315 0.000000 8.249773 10.504550 3.384598 3.361062 4.584463 4.400378 1.344277 0.000000 3.289204 4.191652 5.914635 6.454683 2.956464 3.208130 6.574717 6.874233 0.000000 4.189689 3.291858 7.505549 7.917475 4.889180 4.814895 8.753931 8.949033 2.288969 0.000000 4.322919 4.824284 7.078475 7.245333 3.121973 4.162399 7.081135 7.570996 1.566745 2.455871 0.000000 4.828285 4.323887 8.042508 8.175374 4.483324 5.111256 8.541518 8.929690 2.457436 1.567089 1.563989 0.000000 2.706512 2.708057 6.903834 7.651197 4.477018 4.420464 7.973949 8.221302 1.521301 1.520417 2.354384 2.356139 0.000000 4.362791 4.819125 5.248425 5.581213 3.061646 2.472330 6.688668 6.729383 1.519754 2.351677 2.479164 2.888630 2.305110 0.000000 4.812051 4.366277 6.376256 6.638938 4.325759 3.746726 8.079985 8.091502 2.352296 1.520099 2.891417 2.481067 2.303765 1.407480 0.000000 5.291089 6.024966 4.101032 4.249874 2.869532 1.420976 5.989464 5.813464 2.668891 3.677416 3.590812 4.154348 3.620705 1.388635 2.421415 0.000000 6.010453 5.269727 6.586404 6.657172 5.201234 4.250694 8.791317 8.633949 3.683074 2.646447 4.157004 3.576189 3.608063 2.439197 1.383634 2.831498 0.000000 1.752018 1.752302 7.435069 8.479232 5.453729 5.302616 8.557783 8.811635 2.589312 2.588778 3.463877 3.466157 1.320834 3.462974 3.460845 4.654384 4.637487 0.000000 6.396463 6.702084 4.391293 4.248667 4.065108 2.425816 6.915115 6.537857 3.884272 4.256721 4.669628 4.884967 4.554307 2.400312 2.761140 1.405558 2.426659 5.578440 0.000000 6.700868 6.381362 5.686231 5.564382 5.078184 3.712004 8.256907 7.922862 4.273357 3.863569 4.896674 4.656708 4.549909 2.783437 2.386447 2.434162 1.400801 5.571377 1.390784 0.000000 5.703792 7.363217 3.587243 3.553974 1.224173 1.367432 3.623934 3.745444 3.360201 5.302591 3.979547 5.227373 4.803868 3.131864 4.490191 2.477424 5.199879 5.688885 3.593265 4.815939 0.000000 6.535311 8.538641 3.159183 3.137412 2.353651 2.428913 2.206571 2.277262 4.683375 6.736326 5.321210 6.657661 6.096825 4.559502 5.933787 3.785865 6.590380 6.830589 4.738558 6.063194 1.488104 0.000000 7.460382 9.499672 2.370127 2.363435 3.718330 3.133192 2.125378 1.330885 5.852817 7.816016 6.636246 7.896988 7.176927 5.536153 6.866483 4.536477 7.342821 7.839884 5.214788 6.601596 2.689799 1.422352 0.000000 6.938676 9.169589 4.319099 4.277889 2.841113 3.691231 1.350860 2.237089 5.326594 7.503334 5.745138 7.216734 6.764439 5.521049 6.903981 4.964903 7.698398 7.421491 6.017544 7.295914 2.505834 1.384702 2.204326 0.000000 7.985555 9.787618 1.388870 1.376395 4.630650 3.317221 3.527191 2.404648 6.393022 8.104773 7.328943 8.405565 7.580260 5.766307 6.964330 4.559081 7.188615 8.241932 4.871121 6.237810 3.460067 2.652061 1.487593 3.675184 0.000000 8.882985 11.387717 5.682169 5.644822 5.337130 6.047066 1.455117 2.421286 7.753919 9.979646 8.152738 9.665812 9.136951 8.015600 9.409085 7.399063 10.180586 9.647325 8.357704 9.689517 4.985993 3.631013 3.510339 2.523409 4.807880 0.000000 2.964818 4.635641 5.443316 6.177863 2.662398 3.023641 5.780473 6.140858 1.083733 3.323021 2.252330 3.438320 2.241791 2.226411 3.320230 2.973352 4.581498 2.896618 4.330421 4.972706 2.948197 4.055048 5.226016 4.574899 5.904122 6.903545 0.000000 4.631614 2.962977 8.354418 8.817268 5.973434 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2.430906 0.000000 4.936132 4.167376 8.998067 9.207851 5.311752 6.099284 9.286128 9.766627 3.197959 2.193009 2.210812 1.092154 2.792281 3.888529 3.435985 5.198608 4.498453 3.587881 5.955455 5.670081 6.130443 7.511304 8.793617 7.949607 9.376468 10.329236 4.059658 2.514284 2.356907 2.980397 1.769135 0.000000 6.590061 5.356780 7.600706 7.656707 6.206879 5.334539 9.869199 9.715769 4.502241 2.957429 4.818777 3.916436 4.148152 3.425135 2.155189 3.915595 1.084120 5.064674 3.410902 2.166175 6.268746 7.670009 8.421893 8.762382 8.230592 11.252911 5.465740 2.855735 5.809712 5.070228 3.665704 4.679356 0.000000 7.216577 7.697629 3.882314 3.465217 4.454971 2.619405 6.719307 6.164882 4.797927 5.338783 5.591420 5.915335 5.566253 3.379668 3.845814 2.150335 3.408414 6.543690 1.084675 2.150426 3.774287 4.650669 4.852034 5.991689 4.263864 8.167580 5.096247 6.022788 6.580993 5.276185 5.795777 6.995366 4.306300 0.000000 7.691292 7.198932 6.176230 5.904016 6.025954 4.566176 9.014278 8.573311 5.355276 4.782837 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6.841230 8.026227 5.627866 8.207076 9.220270 5.861131 7.203322 4.497975 3.517202 2.150189 4.306019 1.089743 4.884929 6.914458 10.088311 8.935025 7.959844 9.682549 10.457201 9.233293 5.169920 7.599695 3.614607 5.381856 0.000000 8.753442 11.257386 6.417367 6.351209 5.230003 6.324722 2.078070 3.306474 7.625875 9.855268 7.854496 9.397667 9.009184 8.051512 9.423791 7.593948 10.291570 9.517173 8.649961 9.926775 5.127587 3.960733 4.196259 2.638613 5.601436 1.088990 6.778089 10.926829 7.709152 7.332272 9.752000 9.977115 11.342787 8.574615 10.753001 6.470193 2.522842 5.813413 0.000000 8.912733 11.553948 5.802233 6.108061 6.005332 6.508709 2.094392 2.749705 8.165975 10.426177 8.702876 10.220020 9.464693 8.481792 9.888543 7.885230 10.686408 9.843140 8.864354 10.204979 5.560151 4.183911 3.904414 3.194481 5.082670 1.090832 7.238289 11.469929 8.637593 8.291250 10.646659 10.857803 11.762808 8.673609 10.980409 6.394849 3.555798 5.035134 1.781731 0.000000 9.880059 12.310406 6.082407 5.730929 5.962735 6.618958 2.089717 2.697854 8.556222 10.729728 8.898861 10.383520 9.980841 8.695869 10.070194 7.973148 10.749426 10.564990 8.814426 10.161036 5.588084 4.205709 3.884162 3.231728 5.026617 1.090258 7.768698 11.804377 8.933002 8.287984 10.636239 11.087002 11.820519 8.519016 10.858374 6.545443 3.615735 4.953603 1.781226 1.780611 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 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0.2858625 0.0972638 0.0859841 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= 1.33D-06 NBF= 678 NBsUse= 673 1.00D-06 EigRej= 8.46D-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 -2054.88196990352 -2054.88196990383 -0.000000000308 -2054.88196990 2 2.048260236091e+03 -1.008758248000e+04 3.360157283359e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245717160 LenY= 4245220840 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. PT1435.400S 2021-12-23T15:42:27.000 -101.56194 -101.56165 -24.71104 -24.70698 -19.09909 -14.43089 -14.36782 -14.35629 -10.36211 -10.29498 -10.27797 -10.24325 -10.24017 -10.23709 -10.22604 -10.20800 -10.20003 -10.19726 -10.19388 -10.18684 -10.18621 -10.18168 -10.18104 -10.17953 -10.17574 -10.16863 -9.47629 -9.47603 -7.24119 -7.24093 -7.23086 -7.23075 -7.23060 -7.23047 -1.27568 -1.21728 -1.09466 -1.05455 -0.95011 -0.92191 -0.89536 -0.88984 -0.84252 -0.83318 -0.82849 -0.77662 -0.76728 -0.75012 -0.73937 -0.72682 -0.71322 -0.66979 -0.65515 -0.62569 -0.61864 -0.60967 -0.58667 -0.58352 -0.56860 -0.56392 -0.56072 -0.54450 -0.53441 -0.52216 -0.51404 -0.50738 -0.49789 -0.48607 -0.46856 -0.46436 -0.45838 -0.45575 -0.45171 -0.44600 -0.44215 -0.43587 -0.43448 -0.43032 -0.42845 -0.42447 -0.41668 -0.39399 -0.39273 -0.38224 -0.37769 -0.37017 -0.36826 -0.35787 -0.34596 -0.34243 -0.34048 -0.33526 -0.32682 -0.32300 -0.30947 -0.30154 -0.29643 -0.28435 -0.27296 -0.25477 -0.24237 -0.23965 -0.04739 -0.03281 -0.02087 -0.01887 -0.01223 -0.00917 0.00443 0.00612 0.01044 0.01403 0.01786 0.02402 0.02749 0.02903 0.03245 0.03489 0.03705 0.04214 0.04699 0.04829 0.05367 0.05638 0.05944 0.06112 0.06413 0.06864 0.07529 0.07684 0.08025 0.08461 0.09138 0.09543 0.09694 0.09872 0.10050 0.10490 0.10708 0.10741 0.11349 0.11481 0.11854 0.12444 0.12583 0.12967 0.13170 0.13530 0.13736 0.14107 0.14372 0.14413 0.14610 0.15053 0.15075 0.15410 0.15978 0.16113 0.16654 0.16767 0.16849 0.16900 0.17432 0.17806 0.17886 0.18031 0.18274 0.18636 0.18761 0.18962 0.19132 0.19395 0.19581 0.19996 0.20683 0.20787 0.20936 0.21139 0.21437 0.21660 0.21786 0.22219 0.22335 0.22442 0.22551 0.23108 0.23375 0.23623 0.24027 0.24277 0.24426 0.24580 0.24930 0.25052 0.25337 0.25668 0.26078 0.26325 0.26646 0.26837 0.27309 0.27520 0.28000 0.28126 0.28393 0.28795 0.28939 0.29528 0.29850 0.29910 0.30421 0.30758 0.31292 0.31858 0.32248 0.32583 0.32649 0.33097 0.33533 0.33951 0.34163 0.34352 0.35046 0.35445 0.35858 0.36260 0.36723 0.36772 0.37260 0.37569 0.37861 0.38592 0.38756 0.39423 0.39609 0.40405 0.40993 0.41352 0.41959 0.42606 0.43279 0.43765 0.44138 0.44644 0.44854 0.45151 0.46259 0.46539 0.47129 0.47849 0.47961 0.48603 0.49959 0.50090 0.50220 0.50513 0.51064 0.51697 0.51908 0.52909 0.53379 0.54218 0.54896 0.55684 0.55870 0.56977 0.57403 0.57633 0.58223 0.58632 0.59105 0.59553 0.59639 0.60312 0.60652 0.61242 0.62989 0.63694 0.63912 0.64432 0.64637 0.65218 0.65461 0.66519 0.66832 0.67724 0.68023 0.68122 0.68467 0.68979 0.69240 0.69480 0.70500 0.70840 0.71287 0.71603 0.72207 0.72441 0.72667 0.73587 0.73700 0.74229 0.74519 0.74692 0.75585 0.76012 0.76309 0.77058 0.78102 0.78420 0.79092 0.79481 0.79945 0.81134 0.81367 0.81692 0.83047 0.83582 0.83857 0.84459 0.84656 0.85910 0.86085 0.86620 0.87312 0.87884 0.88565 0.88708 0.88987 0.89203 0.89761 0.90558 0.91135 0.91671 0.92218 0.93473 0.94300 0.94790 0.95688 0.96478 0.96930 0.97802 0.98278 0.98674 0.98948 1.00006 1.00806 1.01490 1.02658 1.03219 1.03830 1.05368 1.05562 1.06634 1.07187 1.08163 1.08526 1.08958 1.10135 1.10277 1.10656 1.12576 1.13507 1.14562 1.15021 1.17444 1.18291 1.19281 1.20351 1.23032 1.23667 1.24773 1.26625 1.27705 1.28164 1.29104 1.30132 1.30497 1.31177 1.31368 1.33039 1.34436 1.34519 1.35995 1.37490 1.39670 1.40109 1.40449 1.40984 1.41674 1.43031 1.43794 1.44719 1.45859 1.46980 1.48678 1.48991 1.49287 1.49901 1.50895 1.51426 1.51729 1.52307 1.52340 1.53093 1.53470 1.54353 1.56164 1.56572 1.57366 1.58074 1.58649 1.60000 1.60238 1.61103 1.61479 1.62046 1.62263 1.63269 1.64188 1.64511 1.65516 1.66094 1.67409 1.68495 1.70806 1.71465 1.72011 1.72543 1.73075 1.74201 1.75357 1.75725 1.76345 1.77399 1.78140 1.79135 1.79762 1.80254 1.81271 1.81529 1.82675 1.83026 1.83553 1.84731 1.85807 1.86386 1.87668 1.88651 1.89059 1.90478 1.91498 1.91552 1.92612 1.92982 1.93854 1.94537 1.95227 1.96849 1.98478 1.98979 1.99321 1.99785 2.00376 2.01314 2.02280 2.02871 2.02989 2.04231 2.04453 2.05624 2.06513 2.06744 2.08504 2.10181 2.13281 2.14013 2.15298 2.16869 2.17446 2.17978 2.18827 2.19995 2.22890 2.24098 2.25631 2.26832 2.26962 2.28127 2.29264 2.30194 2.31201 2.32459 2.33763 2.35372 2.35939 2.36999 2.38110 2.39232 2.40713 2.41980 2.43041 2.43319 2.44019 2.45119 2.46239 2.48002 2.49076 2.50312 2.51134 2.51888 2.53381 2.54780 2.55433 2.56099 2.57563 2.58678 2.60454 2.61509 2.63431 2.63827 2.65641 2.68071 2.70025 2.70225 2.70695 2.71940 2.72290 2.73245 2.74316 2.75007 2.75577 2.75944 2.76677 2.77871 2.78053 2.78491 2.79314 2.80868 2.82697 2.84057 2.84940 2.86025 2.87164 2.87994 2.88967 2.90844 2.91663 2.92644 2.92973 2.93095 2.94086 2.96397 2.97625 2.99287 3.00339 3.00867 3.02047 3.03223 3.03835 3.04287 3.04686 3.07271 3.08020 3.09421 3.11338 3.15305 3.16021 3.17823 3.22416 3.23488 3.25291 3.25857 3.28333 3.29219 3.34754 3.37631 3.38819 3.39983 3.41311 3.42542 3.43846 3.45696 3.48263 3.53611 3.58381 3.59731 3.61987 3.66294 3.67112 3.67429 3.69214 3.70193 3.73881 3.76264 3.77127 3.79125 3.79358 3.81839 3.83929 3.84219 3.89523 3.94364 3.96191 3.97801 3.98939 4.00468 4.01426 4.03788 4.05606 4.06820 4.13342 4.13874 4.16783 4.19548 4.21043 4.24486 4.28584 4.32229 4.35629 4.36150 4.37388 4.59117 4.76142 4.85794 4.86870 4.89698 4.97326 5.10378 5.14153 5.32057 5.42477 5.84425 6.34629 6.38403 6.40851 6.46067 6.57093 6.66041 9.77074 9.80514 23.50347 23.60529 23.65276 23.74736 23.87040 23.87907 23.89587 23.89906 23.94430 23.95190 23.97255 23.98170 24.08561 24.10108 24.10222 24.15295 24.21277 24.23518 25.82247 25.89130 25.99808 26.11398 26.46874 26.66406 35.48675 35.56303 35.65565 50.05867 66.75058 66.82592 215.76187 215.79941 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 0.555224 0.496212 -0.099289 -0.092398 -0.280117 -0.017562 0.041972 -0.073557 -0.453370 0.183008 -0.240272 -0.641054 -0.598419 -0.091467 -0.315453 0.286709 0.264876 -0.005993 -0.182266 -0.383526 -0.527305 1.230578 -1.036517 -0.127969 -0.060020 -0.259725 0.155294 0.147839 0.134771 0.171666 0.142481 0.144179 0.113628 0.132633 0.128045 0.280746 0.149878 0.202573 0.153506 0.185217 0.185245 -0.00000 -4.3388 -1.3979 1.4924 4.7965 -144.8674 -152.5433 -169.2761 24.6540 2.5371 -7.4793 10.6949 3.0189 -13.7138 24.6540 2.5371 -7.4793 -182.1766 -12.1776 -22.5168 -66.7625 -54.5615 48.5978 -24.9041 -10.2809 4.0381 23.5207 -10780.8305 -3042.3342 -1521.7206 510.3837 -68.1749 171.6479 -75.8609 30.3256 -24.1241 -2189.9689 -2103.4183 -789.4143 -185.2197 -33.9914 -21.3667 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-338 APULGAR 2021-12-23T00:00:00.000 0 Wavefunction benzovindiflupyr CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2054.8819699 RMSD=6.470e-10 Dipole=1.6989573,-0.6174116,-0.5417249 Quadrupole=7.3123928,3.5568446,-10.8692374,-18.2503392,3.2802017,4.5387025 PG=C01 [X(C18H15Cl2F2N3O1)] 0 -2.8543567432 -2.5219823491 1.6552779698 0 -5.3305816046 -0.979753695 1.2740995334 0 3.2086797375 1.235903699 2.293709263 0 4.0566395345 2.3068812351 0.5725009692 0 1.1308586509 -0.4728876089 -1.6937905949 0 1.1461062206 0.9274179592 0.1092542529 0 4.7973437705 -1.8643319023 -0.3519086719 0 5.1438500704 -0.8723193236 0.4864980818 0 -1.6285195275 -0.5018770179 -0.6328130326 0 -3.5513782322 0.7052824685 -0.9239494781 0 -1.949193542 -0.6909983654 -2.154683616 0 -3.2614460682 0.1360234642 -2.3549115673 0 -3.0470986838 -0.4581467156 -0.0850201698 0 -1.2648526397 0.9606973068 -0.43717596 0 -2.4478315787 1.7030227768 -0.6118575366 0 -0.0760495315 1.6106873591 -0.1329254199 0 -2.4700511174 3.0807801812 -0.4864280301 0 -3.6551951129 -1.2096775036 0.8149927614 0 -0.0954855749 3.0089762657 0.0085044723 0 -1.2720953482 3.7305336637 -0.1624456704 0 1.6965057925 -0.0224996676 -0.705967886 0 3.0446564615 -0.5240703957 -0.3246918235 0 4.0934340076 -0.0555464235 0.5141392088 0 3.5582584272 -1.6924723562 -0.8617657826 0 4.2165439044 1.1755927493 1.3400157007 0 5.7266236811 -2.9562705415 -0.599848086 0 -0.9466429602 -1.2312686805 -0.2114931467 0 -4.5689835119 1.0450414182 -0.7506001028 0 -2.1155865634 -1.7499164551 -2.3631449301 0 -1.1140927751 -0.3484184443 -2.7610352507 0 -3.1490361211 0.9420707972 -3.0818925523 0 -4.0893831496 -0.5001971013 -2.6751373807 0 -3.3888361548 3.6419257895 -0.6139656093 0 0.8279690287 3.5235465351 0.2513413839 0 -1.2562461031 4.8076166798 -0.0414813004 0 1.6937868518 1.2715256577 0.8839159839 0 3.108833849 -2.3771327332 -1.5620313564 0 5.1751895192 1.2307067886 1.8552841415 0 5.294270696 -3.6191962283 -1.3478445722 0 5.902692229 -3.5101937222 0.3232354154 0 6.6710180429 -2.5547388552 -0.9680260018 Gaussian 16 23-Dec-2021 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 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:-2.8544,-2.522,1.6553;-5.3306,-.9798,1.2741;3.2087,1.2359,2.2937;4.0566,2.3069,.5725;1.1309,-.4729,-1.6938;1.1461,.9274,.1093;4.7973,-1.8643,-.3519;5.1438,-.8723,.4865;-1.6285,-.5019,-.6328;-3.5514,.7053,-.9239;-1.9492,-.691,-2.1547;-3.2614,.136,-2.3549;-3.0471,-.4581,-.085;-1.2649,.9607,-.4372;-2.4478,1.703,-.6119;-.0761,1.6107,-.1329;-2.4701,3.0808,-.4864;-3.6552,-1.2097,.815;-.0955,3.009,.0085;-1.2721,3.7305,-.1624;1.6965,-.0225,-.706;3.0447,-.5241,-.3247;4.0934,-.0555,.5141;3.5583,-1.6925,-.8618;4.2165,1.1756,1.34;5.7266,-2.9563,-.5998;-.9466,-1.2313,-.2115;-4.569,1.045,-.7506;-2.1156,-1.7499,-2.3631;-1.1141,-.3484,-2.761;-3.149,.9421,-3.0819;-4.0894,-.5002,-2.6751;-3.3888,3.6419,-.614;.828,3.5235,.2513;-1.2562,4.8076,-.0415;1.6938,1.2715,.8839;3.1088,-2.3771,-1.562;5.1752,1.2307,1.8553;5.2943,-3.6192,-1.3478;5.9027,-3.5102,.3232;6.671,-2.5547,-.968; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/benzovindiflupyr/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF11 gas 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 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0.2858625 0.0972638 0.0859841 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= 1.33D-06 NBF= 678 NBsUse= 673 1.00D-06 EigRej= 8.46D-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 -2054.88196990351 -2054.88196990351 0.000000000004 -2054.88196990 2 2.048260236091e+03 -1.008758248000e+04 3.360157283359e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245717160 LenY= 4245220840 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 4.6278 267.91 0.1458 0.000 100 103 0.11361 101 103 0.17585 101 106 0.12639 102 103 0.64304 102 105 0.12631 -2054.71189966 2 Singlet-A 4.7068 263.41 0.1404 0.000 99 103 -0.25020 100 103 0.17261 101 103 0.54657 102 103 -0.23420 102 105 0.15158 3 Singlet-A 4.8393 256.20 0.0108 0.000 98 103 -0.24026 99 103 0.52757 100 103 -0.20082 101 103 0.29071 102 105 0.10026 4 Singlet-A 5.0159 247.18 0.0069 0.000 99 103 0.15928 100 103 0.44645 100 106 0.13824 101 103 -0.24853 101 106 0.19676 102 103 -0.12815 102 104 0.11351 102 105 0.32045 5 Singlet-A 5.1043 242.90 0.0081 0.000 100 103 -0.12819 101 104 -0.24652 102 104 0.63904 6 Singlet-A 5.2235 237.36 0.0052 0.000 99 103 0.15944 100 103 0.39251 100 106 -0.12461 101 104 -0.26915 101 106 -0.26164 102 105 -0.35180 7 Singlet-A 5.2846 234.62 0.0015 0.000 100 105 -0.12478 101 104 0.42074 101 105 0.29896 101 106 -0.19443 102 104 0.21179 102 106 -0.28236 8 Singlet-A 5.3202 233.04 0.0038 0.000 100 105 -0.13236 101 104 -0.36498 101 105 0.40543 101 108 0.11903 102 104 -0.12188 102 105 0.16415 102 106 -0.26955 9 Singlet-A 5.3285 232.68 0.0006 0.000 100 107 -0.13678 100 108 -0.23289 101 104 0.21676 101 107 0.23067 101 108 0.37132 102 107 0.19726 102 108 0.30305 10 Singlet-A 5.4555 227.26 0.0368 0.000 100 105 -0.28938 100 106 0.10338 101 106 -0.36270 102 105 0.28311 102 106 0.38685 PT50723.900S 2021-12-23T16:17:42.000 -101.56194 -101.56165 -24.71104 -24.70698 -19.09909 -14.43089 -14.36782 -14.35629 -10.36211 -10.29498 -10.27797 -10.24325 -10.24017 -10.23709 -10.22604 -10.20800 -10.20003 -10.19726 -10.19388 -10.18684 -10.18621 -10.18168 -10.18104 -10.17953 -10.17574 -10.16863 -9.47629 -9.47603 -7.24119 -7.24093 -7.23086 -7.23075 -7.23060 -7.23047 -1.27568 -1.21728 -1.09466 -1.05455 -0.95011 -0.92191 -0.89536 -0.88984 -0.84252 -0.83318 -0.82849 -0.77662 -0.76728 -0.75012 -0.73937 -0.72682 -0.71322 -0.66979 -0.65515 -0.62569 -0.61864 -0.60967 -0.58667 -0.58352 -0.56860 -0.56392 -0.56072 -0.54450 -0.53441 -0.52216 -0.51404 -0.50738 -0.49789 -0.48607 -0.46856 -0.46436 -0.45838 -0.45575 -0.45171 -0.44600 -0.44215 -0.43587 -0.43448 -0.43032 -0.42845 -0.42447 -0.41668 -0.39399 -0.39273 -0.38224 -0.37769 -0.37017 -0.36826 -0.35787 -0.34596 -0.34243 -0.34048 -0.33526 -0.32682 -0.32300 -0.30947 -0.30154 -0.29643 -0.28435 -0.27296 -0.25477 -0.24237 -0.23965 -0.04739 -0.03281 -0.02087 -0.01887 -0.01223 -0.00917 0.00443 0.00612 0.01044 0.01403 0.01786 0.02402 0.02749 0.02903 0.03245 0.03489 0.03705 0.04214 0.04699 0.04829 0.05367 0.05638 0.05944 0.06112 0.06413 0.06864 0.07529 0.07684 0.08025 0.08461 0.09138 0.09543 0.09694 0.09872 0.10050 0.10490 0.10708 0.10741 0.11349 0.11481 0.11854 0.12444 0.12583 0.12967 0.13170 0.13530 0.13736 0.14107 0.14372 0.14413 0.14610 0.15053 0.15075 0.15410 0.15978 0.16113 0.16654 0.16767 0.16849 0.16900 0.17432 0.17806 0.17886 0.18031 0.18274 0.18636 0.18761 0.18962 0.19132 0.19395 0.19581 0.19996 0.20683 0.20787 0.20936 0.21139 0.21437 0.21660 0.21786 0.22219 0.22335 0.22442 0.22551 0.23108 0.23375 0.23623 0.24027 0.24277 0.24426 0.24580 0.24930 0.25052 0.25337 0.25668 0.26078 0.26325 0.26646 0.26837 0.27309 0.27520 0.28000 0.28126 0.28393 0.28795 0.28939 0.29528 0.29850 0.29910 0.30421 0.30758 0.31292 0.31858 0.32248 0.32583 0.32649 0.33097 0.33533 0.33951 0.34163 0.34352 0.35046 0.35445 0.35858 0.36260 0.36723 0.36772 0.37260 0.37569 0.37861 0.38592 0.38756 0.39423 0.39609 0.40405 0.40993 0.41352 0.41959 0.42606 0.43279 0.43765 0.44138 0.44644 0.44854 0.45151 0.46259 0.46539 0.47129 0.47849 0.47961 0.48603 0.49959 0.50090 0.50220 0.50513 0.51064 0.51697 0.51908 0.52909 0.53379 0.54218 0.54896 0.55684 0.55870 0.56977 0.57403 0.57633 0.58223 0.58632 0.59105 0.59553 0.59639 0.60312 0.60652 0.61242 0.62989 0.63694 0.63912 0.64432 0.64637 0.65218 0.65461 0.66519 0.66832 0.67724 0.68023 0.68122 0.68467 0.68979 0.69240 0.69480 0.70500 0.70840 0.71287 0.71603 0.72207 0.72441 0.72667 0.73587 0.73700 0.74229 0.74519 0.74692 0.75585 0.76012 0.76309 0.77058 0.78102 0.78420 0.79092 0.79481 0.79945 0.81134 0.81367 0.81692 0.83047 0.83582 0.83857 0.84459 0.84656 0.85910 0.86085 0.86620 0.87312 0.87884 0.88565 0.88708 0.88987 0.89203 0.89761 0.90558 0.91135 0.91671 0.92218 0.93473 0.94300 0.94790 0.95688 0.96478 0.96930 0.97802 0.98278 0.98674 0.98948 1.00006 1.00806 1.01490 1.02658 1.03219 1.03830 1.05368 1.05562 1.06634 1.07187 1.08163 1.08526 1.08958 1.10135 1.10277 1.10656 1.12576 1.13507 1.14562 1.15021 1.17444 1.18291 1.19281 1.20351 1.23032 1.23667 1.24773 1.26625 1.27705 1.28164 1.29104 1.30132 1.30497 1.31177 1.31368 1.33039 1.34436 1.34519 1.35995 1.37490 1.39670 1.40109 1.40449 1.40984 1.41674 1.43031 1.43794 1.44719 1.45859 1.46980 1.48678 1.48991 1.49287 1.49901 1.50895 1.51426 1.51729 1.52307 1.52340 1.53093 1.53470 1.54353 1.56164 1.56572 1.57366 1.58074 1.58649 1.60000 1.60238 1.61103 1.61479 1.62046 1.62263 1.63269 1.64188 1.64511 1.65516 1.66094 1.67409 1.68495 1.70806 1.71465 1.72011 1.72543 1.73075 1.74201 1.75357 1.75725 1.76345 1.77399 1.78140 1.79135 1.79762 1.80254 1.81271 1.81529 1.82675 1.83026 1.83553 1.84731 1.85807 1.86386 1.87668 1.88651 1.89059 1.90478 1.91498 1.91552 1.92612 1.92982 1.93854 1.94537 1.95227 1.96849 1.98478 1.98979 1.99321 1.99785 2.00376 2.01314 2.02280 2.02871 2.02989 2.04231 2.04453 2.05624 2.06513 2.06744 2.08504 2.10181 2.13281 2.14013 2.15298 2.16869 2.17446 2.17978 2.18827 2.19995 2.22890 2.24098 2.25631 2.26832 2.26962 2.28127 2.29264 2.30194 2.31201 2.32459 2.33763 2.35372 2.35939 2.36999 2.38110 2.39232 2.40713 2.41980 2.43041 2.43319 2.44019 2.45119 2.46239 2.48002 2.49076 2.50312 2.51134 2.51888 2.53381 2.54780 2.55433 2.56099 2.57563 2.58678 2.60454 2.61509 2.63431 2.63827 2.65641 2.68071 2.70025 2.70225 2.70695 2.71940 2.72290 2.73245 2.74316 2.75007 2.75577 2.75944 2.76677 2.77871 2.78053 2.78491 2.79314 2.80868 2.82697 2.84057 2.84940 2.86025 2.87164 2.87994 2.88967 2.90844 2.91663 2.92644 2.92973 2.93095 2.94086 2.96397 2.97625 2.99287 3.00339 3.00867 3.02047 3.03223 3.03835 3.04287 3.04686 3.07271 3.08020 3.09421 3.11338 3.15305 3.16021 3.17823 3.22416 3.23488 3.25291 3.25857 3.28333 3.29219 3.34754 3.37631 3.38819 3.39983 3.41311 3.42542 3.43846 3.45696 3.48263 3.53611 3.58381 3.59731 3.61987 3.66294 3.67112 3.67429 3.69214 3.70193 3.73881 3.76264 3.77127 3.79125 3.79358 3.81839 3.83929 3.84219 3.89523 3.94364 3.96191 3.97801 3.98939 4.00468 4.01426 4.03788 4.05606 4.06820 4.13342 4.13874 4.16783 4.19548 4.21043 4.24486 4.28584 4.32229 4.35629 4.36150 4.37388 4.59117 4.76142 4.85794 4.86870 4.89698 4.97326 5.10378 5.14153 5.32057 5.42477 5.84425 6.34629 6.38403 6.40851 6.46067 6.57093 6.66041 9.77074 9.80514 23.50347 23.60529 23.65276 23.74736 23.87040 23.87907 23.89587 23.89906 23.94430 23.95190 23.97255 23.98170 24.08561 24.10108 24.10222 24.15295 24.21277 24.23518 25.82247 25.89130 25.99808 26.11398 26.46874 26.66406 35.48675 35.56303 35.65565 50.05867 66.75058 66.82592 215.76187 215.79941 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 0.555224 0.496212 -0.099289 -0.092398 -0.280117 -0.017562 0.041972 -0.073557 -0.453370 0.183008 -0.240272 -0.641054 -0.598419 -0.091467 -0.315453 0.286709 0.264876 -0.005993 -0.182266 -0.383526 -0.527305 1.230578 -1.036517 -0.127969 -0.060020 -0.259725 0.155294 0.147839 0.134771 0.171666 0.142481 0.144179 0.113628 0.132633 0.128045 0.280746 0.149878 0.202573 0.153506 0.185217 0.185245 -0.00000 -4.3388 -1.3979 1.4924 4.7965 -144.8674 -152.5433 -169.2761 24.6540 2.5371 -7.4793 10.6949 3.0189 -13.7138 24.6540 2.5371 -7.4793 -182.1766 -12.1776 -22.5168 -66.7625 -54.5615 48.5978 -24.9041 -10.2809 4.0381 23.5207 -10780.8305 -3042.3342 -1521.7206 510.3837 -68.1749 171.6479 -75.8609 30.3256 -24.1241 -2189.9689 -2103.4183 -789.4143 -185.2197 -33.9914 -21.3667 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-338 APULGAR 2021-12-23T00:00:00.000 0 Electronic spectrum benzovindiflupyr CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2054.8819699 RMSD=6.387e-10 PG=C01 [X(C18H15Cl2F2N3O1)] 0 -2.8543567432 -2.5219823491 1.6552779698 0 -5.3305816046 -0.979753695 1.2740995334 0 3.2086797375 1.235903699 2.293709263 0 4.0566395345 2.3068812351 0.5725009692 0 1.1308586509 -0.4728876089 -1.6937905949 0 1.1461062206 0.9274179592 0.1092542529 0 4.7973437705 -1.8643319023 -0.3519086719 0 5.1438500704 -0.8723193236 0.4864980818 0 -1.6285195275 -0.5018770179 -0.6328130326 0 -3.5513782322 0.7052824685 -0.9239494781 0 -1.949193542 -0.6909983654 -2.154683616 0 -3.2614460682 0.1360234642 -2.3549115673 0 -3.0470986838 -0.4581467156 -0.0850201698 0 -1.2648526397 0.9606973068 -0.43717596 0 -2.4478315787 1.7030227768 -0.6118575366 0 -0.0760495315 1.6106873591 -0.1329254199 0 -2.4700511174 3.0807801812 -0.4864280301 0 -3.6551951129 -1.2096775036 0.8149927614 0 -0.0954855749 3.0089762657 0.0085044723 0 -1.2720953482 3.7305336637 -0.1624456704 0 1.6965057925 -0.0224996676 -0.705967886 0 3.0446564615 -0.5240703957 -0.3246918235 0 4.0934340076 -0.0555464235 0.5141392088 0 3.5582584272 -1.6924723562 -0.8617657826 0 4.2165439044 1.1755927493 1.3400157007 0 5.7266236811 -2.9562705415 -0.599848086 0 -0.9466429602 -1.2312686805 -0.2114931467 0 -4.5689835119 1.0450414182 -0.7506001028 0 -2.1155865634 -1.7499164551 -2.3631449301 0 -1.1140927751 -0.3484184443 -2.7610352507 0 -3.1490361211 0.9420707972 -3.0818925523 0 -4.0893831496 -0.5001971013 -2.6751373807 0 -3.3888361548 3.6419257895 -0.6139656093 0 0.8279690287 3.5235465351 0.2513413839 0 -1.2562461031 4.8076166798 -0.0414813004 0 1.6937868518 1.2715256577 0.8839159839 0 3.108833849 -2.3771327332 -1.5620313564 0 5.1751895192 1.2307067886 1.8552841415 0 5.294270696 -3.6191962283 -1.3478445722 0 5.902692229 -3.5101937222 0.3232354154 0 6.6710180429 -2.5547388552 -0.9680260018 Gaussian 16 23-Dec-2021 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 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:-2.8544,-2.522,1.6553;-5.3306,-.9798,1.2741;3.2087,1.2359,2.2937;4.0566,2.3069,.5725;1.1309,-.4729,-1.6938;1.1461,.9274,.1093;4.7973,-1.8643,-.3519;5.1438,-.8723,.4865;-1.6285,-.5019,-.6328;-3.5514,.7053,-.9239;-1.9492,-.691,-2.1547;-3.2614,.136,-2.3549;-3.0471,-.4581,-.085;-1.2649,.9607,-.4372;-2.4478,1.703,-.6119;-.0761,1.6107,-.1329;-2.4701,3.0808,-.4864;-3.6552,-1.2097,.815;-.0955,3.009,.0085;-1.2721,3.7305,-.1624;1.6965,-.0225,-.706;3.0447,-.5241,-.3247;4.0934,-.0555,.5141;3.5583,-1.6925,-.8618;4.2165,1.1756,1.34;5.7266,-2.9563,-.5998;-.9466,-1.2313,-.2115;-4.569,1.045,-.7506;-2.1156,-1.7499,-2.3631;-1.1141,-.3484,-2.761;-3.149,.9421,-3.0819;-4.0894,-.5002,-2.6751;-3.3888,3.6419,-.614;.828,3.5235,.2513;-1.2562,4.8076,-.0415;1.6938,1.2715,.8839;3.1088,-2.3771,-1.562;5.1752,1.2307,1.8553;5.2943,-3.6192,-1.3478;5.9027,-3.5102,.3232;6.671,-2.5547,-.968; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/benzovindiflupyr/ga #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point benzovindiflupyr CONF11 gas 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 2624.3298673624 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 -0.0468767145 0.000000 2.942016 0.000000 7.161684 8.880750 0.000000 8.500129 9.970663 2.197405 0.000000 5.594371 7.128499 4.810142 4.628540 0.000000 5.503840 6.851398 3.020135 3.254031 2.282993 0.000000 7.937873 10.295691 4.374312 4.336150 4.144862 4.619315 0.000000 8.249773 10.504550 3.384598 3.361062 4.584463 4.400378 1.344277 0.000000 3.289204 4.191652 5.914635 6.454683 2.956464 3.208130 6.574717 6.874233 0.000000 4.189689 3.291858 7.505549 7.917475 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0.2858625 0.0972638 0.0859841 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= 1.05D-06 NBF= 1165 NBsUse= 1158 1.00D-06 EigRej= 8.28D-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= 1283 1283 1283 1283 1283 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2054.88608538858 -2054.96713871118 -0.081053322596 -2054.96677538093 0.000363330243 -2054.96775576031 -0.000980379379 -2054.96779634952 -0.000040589208 -2054.96780186266 -0.000005513140 -2054.96780376725 -0.000001904586 -2054.96780386755 -0.000000100303 -2054.96780388496 -0.000000017411 -2054.96780388560 -0.000000000644 -2054.96780388571 -0.000000000110 -2054.96780388560 0.000000000119 -2054.96780389 12 2.047854797503e+03 -1.008773521592e+04 3.360629623879e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243199220 LenY= 4241452858 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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10.75915 10.78758 10.85334 10.93980 11.01002 11.22800 11.39452 11.44516 12.18117 14.48509 14.51344 14.71142 14.89318 15.13981 19.30488 19.32635 19.35278 19.38779 19.40472 19.41118 19.44462 19.45967 19.67023 19.77478 24.05747 24.22851 24.34939 24.37651 24.40087 24.42985 24.44810 24.65114 24.72775 24.96998 25.00121 25.15920 25.23531 25.40707 25.41933 25.47222 25.79942 25.80255 25.90260 26.15951 26.61672 26.86795 28.02784 28.35893 36.11543 36.16015 36.23212 50.48463 67.01047 67.02118 216.04769 216.10476 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 -0.369187 -0.448356 -0.428124 -0.415273 -0.735971 -0.832520 -0.476177 -0.630612 -0.820256 -0.402529 0.086521 -0.406563 1.311856 0.005649 0.305068 0.242328 0.201034 0.139206 0.009272 -0.469418 0.456453 0.255957 0.104652 0.021035 0.983349 -0.047642 0.149870 0.107759 0.125919 0.154497 0.145649 0.139306 0.136631 0.143405 0.132896 0.297165 0.202779 0.171919 0.153459 0.149631 0.149362 -0.00000 -4.2583 -1.3586 1.4107 4.6871 -145.0466 -152.4226 -168.3542 23.6796 2.4286 -7.2214 10.2278 2.8519 -13.0797 23.6796 2.4286 -7.2214 -178.8358 -12.9178 -23.7300 -65.8889 -53.8361 47.2116 -24.5227 -9.9556 3.6062 22.9907 -10780.0570 -3046.1657 -1513.9217 485.4231 -70.2873 155.5050 -73.3862 30.1890 -23.9254 -2187.8082 -2096.3449 -787.4436 -178.2597 -34.0084 -23.4709 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-338 APULGAR 2021-12-23T00:00:00.000 0 Single Point benzovindiflupyr CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2054.9678039 RMSD=5.143e-09 Dipole=1.6674752,-0.5992612,-0.5108262 Quadrupole=6.9904258,3.3850723,-10.3754981,-17.5295533,3.1447192,4.3942533 PG=C01 [X(C18H15Cl2F2N3O1)] 0 -2.8543567432 -2.5219823491 1.6552779698 0 -5.3305816046 -0.979753695 1.2740995334 0 3.2086797375 1.235903699 2.293709263 0 4.0566395345 2.3068812351 0.5725009692 0 1.1308586509 -0.4728876089 -1.6937905949 0 1.1461062206 0.9274179592 0.1092542529 0 4.7973437705 -1.8643319023 -0.3519086719 0 5.1438500704 -0.8723193236 0.4864980818 0 -1.6285195275 -0.5018770179 -0.6328130326 0 -3.5513782322 0.7052824685 -0.9239494781 0 -1.949193542 -0.6909983654 -2.154683616 0 -3.2614460682 0.1360234642 -2.3549115673 0 -3.0470986838 -0.4581467156 -0.0850201698 0 -1.2648526397 0.9606973068 -0.43717596 0 -2.4478315787 1.7030227768 -0.6118575366 0 -0.0760495315 1.6106873591 -0.1329254199 0 -2.4700511174 3.0807801812 -0.4864280301 0 -3.6551951129 -1.2096775036 0.8149927614 0 -0.0954855749 3.0089762657 0.0085044723 0 -1.2720953482 3.7305336637 -0.1624456704 0 1.6965057925 -0.0224996676 -0.705967886 0 3.0446564615 -0.5240703957 -0.3246918235 0 4.0934340076 -0.0555464235 0.5141392088 0 3.5582584272 -1.6924723562 -0.8617657826 0 4.2165439044 1.1755927493 1.3400157007 0 5.7266236811 -2.9562705415 -0.599848086 0 -0.9466429602 -1.2312686805 -0.2114931467 0 -4.5689835119 1.0450414182 -0.7506001028 0 -2.1155865634 -1.7499164551 -2.3631449301 0 -1.1140927751 -0.3484184443 -2.7610352507 0 -3.1490361211 0.9420707972 -3.0818925523 0 -4.0893831496 -0.5001971013 -2.6751373807 0 -3.3888361548 3.6419257895 -0.6139656093 0 0.8279690287 3.5235465351 0.2513413839 0 -1.2562461031 4.8076166798 -0.0414813004 0 1.6937868518 1.2715256577 0.8839159839 0 3.108833849 -2.3771327332 -1.5620313564 0 5.1751895192 1.2307067886 1.8552841415 0 5.294270696 -3.6191962283 -1.3478445722 0 5.902692229 -3.5101937222 0.3232354154 0 6.6710180429 -2.5547388552 -0.9680260018