Gaussian 16 GINC-BELVIS28 APULGAR Optimization enoxystrobin CONF36 gas EM64L-G16RevC.01 29-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 105 105 756 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C22H22ClNO4)] C1[X(C22H22ClNO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 377.6926999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2591,2.2381,2.1665;-2.0387,.3644,-2.0103;-4.2635,-1.967,-1.6277;-.8046,-1.386,1.4399;-2.4453,-3.2471,-1.8227;-.9764,.8273,-1.3097;-3.6169,.6968,-.1443;-3.3439,-.5084,.5122;-3.2185,.9937,-1.5671;-4.3445,1.6789,.5198;-3.8133,-.6826,1.813;-2.5586,-1.6072,-.0948;-4.815,1.4892,1.8076;-4.546,.2976,2.46;-3.045,-2.3641,-1.2577;-1.3662,-1.9802,.3946;3.6504,.7947,-.1419;.1182,.2185,-1.5701;2.5155,.3129,-.9236;1.2476,.7269,-.8054;3.5089,1.5913,.9976;4.944,.4438,-.5303;.2924,-.8982,-2.5516;4.6092,2.0348,1.7055;6.0568,.881,.1678;5.8833,1.6806,1.2848;-4.8313,-2.6219,-2.7502;.4977,-1.8145,1.7812;-3.9917,.6401,-2.2521;-3.1338,2.0776,-1.6991;-4.5405,2.6195,.0175;-3.6065,-1.6164,2.3197;-5.3792,2.2706,2.2995;-4.9011,.1308,3.4684;-.8244,-2.8041,-.0662;2.7589,-.4385,-1.668;.9844,1.5059,-.0989;2.5238,1.8671,1.3505;5.0863,-.1794,-1.4049;-.6395,-1.4092,-2.7725;.6971,-.516,-3.4912;.9953,-1.6402,-2.1745;4.48,2.6502,2.585;7.0504,.6028,-.1547;-5.8085,-2.1694,-2.8975;-4.9512,-3.6917,-2.5764;-4.2273,-2.4829,-3.6477;.5435,-2.8975,1.9275;.7577,-1.3261,2.7171;1.2266,-1.5229,1.0215; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3605253/Gau-13965.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3605253/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/gas/CONF3 #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 enoxystrobin CONF36 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 42 43 44 45 46 47 48 49 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7265 1.3541 1.4087 1.3339 1.4182 1.3271 1.4128 1.2077 1.2794 1.3993 1.5071 1.391 1.3938 1.4807 1.0918 1.0952 1.3842 1.0842 1.3842 1.0824 1.4703 1.3418 1.3848 1.082 1.082 1.0884 1.4599 1.3975 1.3955 1.4556 1.4969 1.339 1.0854 1.084 1.3814 1.0821 1.3845 1.0833 1.0856 1.0921 1.0893 1.3877 1.0812 1.3846 1.0811 1.087 1.0904 1.0907 1.0937 1.0872 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 109.9698 116.6026 116.3928 113.7799 124.1291 119.0899 116.7345 118.6704 123.383 117.9379 115.4917 104.5422 109.8427 109.9543 109.2219 107.438 121.6803 119.0724 119.2454 121.7341 118.7082 119.553 122.0592 121.8784 116.0584 119.3535 120.0784 120.5656 119.4672 120.0112 120.5214 122.7827 111.6119 125.6031 122.6047 117.4965 119.898 123.0887 119.252 117.6571 112.9984 126.0183 120.9819 125.9333 114.9195 119.1417 125.4712 113.8942 120.6342 121.3385 120.2267 118.4322 121.6862 119.4117 118.8999 112.6247 110.2513 110.8691 107.9241 107.6826 107.2844 119.6077 120.2897 120.1019 119.2411 120.4629 120.296 119.6342 119.9048 120.4606 105.9582 111.7715 111.7605 109.3432 109.4688 108.4863 111.7869 106.9814 111.4711 108.6462 109.2331 108.6135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 24 174.1094 -64.8354 174.2157 59.2078 -1.0497 179.4808 -179.924 61.0522 -60.7546 -175.2576 5.0847 -54.307 -173.1281 68.2692 -179.8373 0.596 -177.4066 3.6895 0.0281 -178.8758 -30.7668 87.2059 -155.134 151.7432 -90.2841 27.376 -0.5938 178.9031 177.0287 -3.4745 0.5148 179.7159 179.4788 -1.3201 -66.319 114.4384 114.7696 -64.473 0.6169 -179.9519 -178.879 0.5521 -0.4972 179.6831 -179.6917 0.4886 -2.4892 178.0594 176.7948 -2.6566 -0.7418 178.9079 179.9727 -0.3776 -0.0693 179.7495 -179.4977 0.3212 11.6056 -169.2666 -168.9401 10.1876 -179.5649 1.026 0.9728 -178.4364 179.4888 0.0328 -1.0274 179.5165 -176.8947 2.8774 2.6965 -177.5313 -21.3462 99.2609 -142.0808 159.1191 -80.2739 38.3845 -178.5746 1.6675 2.3311 -177.4268 -0.2811 -179.9847 179.1384 -0.5652 0.3849 -179.5706 179.8437 -0.1118 179.8298 -0.3973 -0.4659 179.3069 -179.8814 0.3464 0.0743 -179.698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 784 A 756 A 1201 784 2684.0742304460 50 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= 756 RedAO= T EigKep= 1.01D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.82D-07 NBFU= 751 Berny optimization. local minimum Step number 40 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00080 0.00228 0.00571 0.00877 0.00998 0.01304 0.01401 0.01542 0.01636 0.01798 0.01860 0.01912 0.01924 0.02117 0.02140 0.02200 0.02215 0.02227 0.02235 0.02247 0.02253 0.02270 0.02271 0.02285 0.02290 0.02293 0.02293 0.02299 0.02302 0.02565 0.02770 0.02846 0.03286 0.03884 0.04265 0.06394 0.06981 0.07211 0.07576 0.07910 0.09342 0.10281 0.10314 0.10695 0.10728 0.12150 0.12673 0.14266 0.15329 0.15840 0.15937 0.15978 0.15988 0.15998 0.15999 0.16000 0.16002 0.16005 0.16009 0.16011 0.16020 0.16051 0.16062 0.16118 0.16241 0.16299 0.16314 0.16458 0.21890 0.21982 0.22020 0.22425 0.22700 0.22916 0.23046 0.23128 0.23872 0.24493 0.24521 0.24916 0.25001 0.25008 0.25210 0.25532 0.25625 0.26520 0.27070 0.29526 0.29836 0.30598 0.31912 0.32723 0.33550 0.34012 0.34295 0.34451 0.34550 0.34683 0.34732 0.34775 0.34895 0.35014 0.35033 0.35149 0.35163 0.35332 0.35503 0.35574 0.35600 0.35656 0.35730 0.35751 0.35759 0.35827 0.35852 0.35870 0.36817 0.38281 0.39289 0.40217 0.41259 0.42983 0.43101 0.43120 0.43442 0.43950 0.45531 0.46906 0.47117 0.47333 0.47771 0.48148 0.48279 0.48393 0.50289 0.57118 0.57411 0.58815 0.60088 0.64173 0.84380 0.96728 1.01009 -3.27206530e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A80 A81 A82 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 3.32141 2.62837 2.70205 2.55695 2.71561 2.53280 2.70969 2.29926 2.44271 2.66075 2.86476 2.64196 2.64846 2.81250 2.06404 2.06861 2.62903 2.05177 2.62706 2.04762 2.78919 2.54837 2.63087 2.04882 2.04874 2.05478 2.76671 2.65906 2.65522 2.75243 2.84166 2.54455 2.05222 2.05101 2.62282 2.04684 2.62861 2.05027 2.06602 2.06270 2.05755 2.63484 2.04579 2.62747 2.04554 2.05668 2.06211 2.06321 2.06881 2.05669 2.06567 1.92193 2.01782 2.02382 1.94840 2.17092 2.07703 2.03449 2.07108 2.15739 2.05426 2.02224 1.80219 1.90407 1.91711 1.91270 1.90024 2.12446 2.07658 2.08211 2.12532 2.06688 2.09098 2.13712 2.13125 2.01480 2.08353 2.09543 2.10415 2.08480 2.09482 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0.00038 0.00038 0.00039 -0.00004 0.00003 0.00001 0.00008 -0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00001 3.32141 2.62832 2.70207 2.55696 2.71561 2.53279 2.70971 2.29926 2.44272 2.66076 2.86475 2.64196 2.64845 2.81250 2.06404 2.06861 2.62904 2.05177 2.62707 2.04762 2.78917 2.54838 2.63087 2.04882 2.04874 2.05478 2.76671 2.65906 2.65522 2.75243 2.84166 2.54456 2.05222 2.05101 2.62282 2.04684 2.62861 2.05027 2.06601 2.06271 2.05755 2.63484 2.04579 2.62747 2.04554 2.05668 2.06211 2.06321 2.06881 2.05669 2.06567 1.92193 2.01782 2.02381 1.94841 2.17091 2.07703 2.03450 2.07108 2.15739 2.05426 2.02223 1.80218 1.90406 1.91712 1.91271 1.90025 2.12446 2.07658 2.08211 2.12532 2.06688 2.09098 2.13713 2.13125 2.01479 2.08353 2.09543 2.10415 2.08480 2.09482 2.10356 2.13394 1.95146 2.19778 2.14558 2.04482 2.09275 2.15447 2.07680 2.05184 1.97554 2.15059 2.15609 2.20719 2.00045 2.07541 2.20047 1.97787 2.10340 2.11806 2.09763 2.06749 2.12505 2.08251 2.07562 1.92840 1.91442 1.95448 1.86006 1.90437 1.89947 2.08497 2.10536 2.09285 2.07796 2.10842 2.09680 2.08600 2.08872 2.10847 1.84107 1.93121 1.92684 1.93010 1.93233 1.90206 1.93384 1.85268 1.92914 1.91175 1.92457 1.91044 3.05077 -1.07787 3.10886 1.08991 -0.03546 3.10724 3.13631 1.04844 -1.05867 -3.03855 0.09407 -1.02000 -3.09421 1.11886 -3.05889 0.03690 -3.10389 0.07127 -0.00535 -3.11337 -0.52811 1.50487 -2.69140 2.65558 -1.59463 0.49228 -0.00998 3.12223 3.09189 -0.05908 0.01611 -3.12940 3.12613 -0.01939 -1.06632 2.06997 2.10854 -1.03836 0.01482 -3.13991 -3.11736 0.01109 -0.01144 3.13485 3.13413 -0.00277 -0.08634 3.05640 3.06023 -0.08021 -0.01670 3.13410 3.11993 -0.01246 -0.00406 3.13281 -3.13245 0.00443 0.05932 -3.06407 -3.09592 0.06389 3.13317 -0.00493 0.00503 -3.13307 -3.13349 0.01122 -0.00473 3.13997 3.03791 -0.04571 -0.05772 -3.14133 -1.22592 0.81964 2.93047 1.86516 -2.37247 -0.26163 -3.06294 0.01685 0.05974 3.13953 -0.00265 3.14123 3.13550 -0.00380 0.00204 -3.13948 3.14053 -0.00099 -3.13908 -0.00022 0.00024 3.13910 3.13938 0.00053 -0.00228 -3.14113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001278 0.000306 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.711180e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7576 1.3909 1.4299 1.3531 1.437 1.3403 1.4339 1.2167 1.2926 1.408 1.516 1.3981 1.4015 1.4883 1.0922 1.0947 1.3912 1.0858 1.3902 1.0836 1.476 1.3485 1.3922 1.0842 1.0841 1.0873 1.4641 1.4071 1.4051 1.4565 1.5037 1.3465 1.086 1.0853 1.3879 1.0831 1.391 1.085 1.0933 1.0915 1.0888 1.3943 1.0826 1.3904 1.0825 1.0883 1.0912 1.0918 1.0948 1.0884 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 110.1187 115.6123 115.9563 111.6349 124.3845 119.0049 116.5678 118.6639 123.6092 117.7003 115.8661 103.258 109.0951 109.8423 109.5895 108.8757 121.7225 118.9792 119.2962 121.772 118.4232 119.8044 122.448 122.1118 115.4396 119.3774 120.0593 120.5589 119.4501 120.0244 120.525 122.2655 111.8105 125.924 122.9321 117.1594 119.9065 123.4418 118.9917 117.5621 113.1904 123.2208 123.5332 126.4629 114.6176 118.9116 126.0757 113.3245 120.5167 121.356 120.1852 118.4585 121.7563 119.3191 118.9244 110.4905 109.6878 111.9821 106.5738 109.1129 108.8322 119.4601 120.628 119.9118 119.0586 120.8037 120.1377 119.519 119.6746 120.8062 105.4859 110.6503 110.3991 110.5867 110.7143 108.9799 110.8018 106.1516 110.5321 109.5348 110.2688 109.4598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 174.8019 -61.764 178.1175 62.4406 -2.0323 178.0308 179.6902 60.064 -60.6649 -174.1009 5.3839 -58.427 -177.2705 64.1206 -175.2631 2.1102 -177.8426 4.0787 -0.3075 -178.3862 -30.2506 86.2314 -154.1987 152.1596 -91.3584 28.2116 -0.5713 178.891 177.1545 -3.3833 0.9238 -179.3012 179.1166 -1.1084 -61.0932 118.6035 120.8109 -59.4925 0.8494 -179.9037 -178.6111 0.6358 -0.6549 179.6139 179.5732 -0.158 -4.9473 175.1186 175.3373 -4.5968 -0.9589 179.5699 178.7576 -0.7136 -0.2336 179.4963 -179.4766 0.2533 3.382 -175.5718 -177.3995 3.6468 179.5162 -0.2846 0.2872 -179.5136 -179.5345 0.6435 -0.27 179.908 174.0498 -2.625 -3.3141 -179.9889 -70.2595 46.9429 167.8838 106.8438 -135.9538 -15.013 -175.4913 0.964 3.4222 179.8775 -0.1518 179.979 179.6524 -0.2168 0.1163 -179.8796 179.939 -0.0569 -179.8558 -0.0121 0.0144 179.8581 179.8733 0.0298 -0.1308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0576698168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.7702,1.0004,.2509;-2.3121,-1.0054,-1.6148;-4.5761,-1.2138,.5348;-.5655,.9445,1.7064;-2.9669,-2.3988,1.5718;-1.0357,-.4531,-1.6331;-3.3716,1.1774,-1.0257;-3.0916,1.1289,.3534;-3.2823,-.0132,-1.9598;-3.8101,2.3806,-1.5864;-3.2572,2.2941,1.1144;-2.5869,-.086,1.0493;-3.9875,3.5252,-.8157;-3.7059,3.4813,.547;-3.3521,-1.3473,1.0958;-1.3932,-.1092,1.6763;3.6002,-.724,-.4297;-.146,-1.2955,-1.2211;2.2788,-1.3255,-.6179;1.1877,-.7186,-1.1223;3.8828,.6275,-.7009;4.6477,-1.5213,.0618;-.471,-2.7093,-.8252;5.1502,1.1553,-.4973;5.9229,-1.0069,.2714;6.1656,.3327,-.0111;-5.3755,-2.4073,.4966;.7194,.7165,2.3007;-4.2234,-.5674,-1.9451;-3.0918,.3343,-2.9802;-4.0084,2.4224,-2.6531;-3.0297,2.2554,2.1731;-4.3303,4.4438,-1.2784;-3.8298,4.3644,1.1636;-1.0627,-1.0145,2.1797;2.2018,-2.3591,-.2935;1.2348,.3142,-1.4525;3.1048,1.2824,-1.0736;4.4609,-2.5671,.282;-1.0349,-2.7245,.1113;-1.1121,-3.165,-1.5821;.4253,-3.317,-.7117;5.3547,2.1968,-.7102;6.7191,-1.6356,.6488;-6.3118,-2.115,.025;-5.5548,-2.7829,1.5053;-4.8746,-3.1823,-.0871;.614,.3734,3.335;1.2342,1.6753,2.2861;1.2884,-.0113,1.7164; 0.3146406 0.0718961 0.0668174 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= 766 766 766 766 766 MxSgAt= 50 MxSgA2= 50. 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= 756 RedAO= T EigKep= 1.02D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.95D-07 NBFU= 751 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= 765 761 761 763 765 MxSgAt= 50 MxSgA2= 50. 1 -2.02750305e-01 -1.36803479e-01 1.11023983e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011706364 0.004524930 0.007411434 -0.006646885 -0.010969760 -0.015032942 -0.010992894 0.008941080 0.001243189 -0.002614052 0.007124796 0.006944325 0.007531646 -0.010890113 -0.008715818 0.003211532 0.012456216 0.010992660 -0.000229571 0.001404968 -0.001425392 0.000310905 -0.001243357 -0.000696356 -0.011368383 0.006606019 -0.000369285 -0.001181369 0.004703021 -0.002058476 0.000331842 -0.004203589 0.003496765 -0.001415030 0.000192350 -0.000515611 -0.002915737 0.003978087 0.002216869 -0.001460507 -0.001423493 0.004890934 0.006720496 0.003304402 0.008975662 -0.000779705 -0.007552500 -0.006502467 -0.003905212 -0.001920823 -0.002522477 0.013072998 -0.003443604 0.000457932 0.004293330 -0.002211688 -0.001133091 -0.004132489 0.001807739 0.000432062 -0.004568372 0.002455435 0.003119449 0.002557850 -0.003188907 -0.004140263 -0.001361006 -0.004353504 -0.003141878 -0.002309510 0.003049002 0.004119844 0.004316143 -0.002149518 -0.002789281 -0.004529471 -0.001857679 -0.003051708 -0.006953241 -0.004307919 -0.009455312 0.011734553 -0.003032713 0.003939596 0.000095732 -0.002377171 -0.000571768 0.001655955 0.000226016 -0.000225612 -0.000112746 0.001043197 -0.000664682 0.000964614 -0.001000470 0.000265254 -0.000817319 0.001163887 0.000748085 -0.000528223 -0.000263970 0.001477518 0.000009736 0.000503046 -0.000042841 0.000172314 -0.000408824 -0.000489269 -0.000539263 0.000438128 0.000390582 -0.000871847 0.000193133 0.000160037 0.000069088 -0.000707107 -0.001011821 -0.002740968 0.000662134 0.000946328 0.000869671 0.001267192 -0.001503981 0.001166372 -0.000696628 0.000979343 0.000417246 0.000678912 0.000997302 0.001241398 -0.000004425 0.000078312 -0.001245891 0.001260376 0.000581342 0.001505154 -0.001111197 0.001707344 0.002528099 0.000591222 0.000290904 -0.001455389 -0.001606251 -0.000029695 -0.000542189 0.001172124 0.001096153 -0.000265771 0.001177799 -0.001869200 0.015032942 0.004336616 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1667.76111835676 -1667.76114397460 -0.000025617844 -1667.76114406761 -0.000000093011 -1667.76114416661 -0.000000098995 -1667.76114418208 -0.000000015474 -1667.76114418560 -0.000000003522 -1667.76114418616 -0.000000000553 -1667.76114418613 0.000000000023 -1667.76114418602 0.000000000115 -1667.76114418626 -0.000000000237 -1667.76114419 10 1.661683196379e+03 -9.283012307224e+03 3.266497374125e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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) PT586660.500S 2022-04-30T02:21:56.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.389736 0.233946 -0.037004 0.044897 -0.245157 -0.279851 0.342252 0.013381 -0.385392 -0.032531 0.082669 0.064070 -0.096332 -0.474228 -0.272970 -0.450566 1.225438 -0.059178 -0.047115 -0.445684 -0.863093 -0.195617 -0.759127 -0.857008 -0.463898 0.778447 -0.195421 -0.235886 0.187726 0.144727 0.111955 0.111483 0.121220 0.122259 0.150296 0.121402 0.123997 0.129327 0.122935 0.206408 0.174932 0.144072 0.144509 0.145457 0.152799 0.160417 0.163047 0.144850 0.159177 0.178225 -0.00000 -101.56097 -19.17418 -19.17172 -19.16542 -19.10240 -14.36084 -10.29895 -10.24898 -10.24575 -10.23561 -10.22745 -10.22367 -10.22170 -10.20631 -10.19966 -10.19923 -10.19800 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2.99011 3.00918 3.01804 3.03762 3.04090 3.05311 3.05624 3.06415 3.08105 3.08961 3.10279 3.12051 3.12824 3.13396 3.14097 3.16540 3.18394 3.19429 3.19766 3.21907 3.22372 3.23139 3.25130 3.25804 3.27691 3.28133 3.32642 3.33601 3.36277 3.38370 3.38860 3.40956 3.42896 3.43545 3.44496 3.46490 3.49248 3.54608 3.56166 3.58717 3.59226 3.60067 3.61161 3.62889 3.65460 3.68098 3.77266 3.78518 3.79239 3.79646 3.80874 3.81444 3.84957 3.86268 3.86900 3.88704 3.93081 3.99135 4.01083 4.02658 4.04481 4.04991 4.07120 4.08927 4.10536 4.13418 4.13712 4.15410 4.16024 4.20932 4.30325 4.33586 4.37123 4.41869 4.44125 4.58059 4.80664 4.82565 4.86323 5.08315 5.09345 5.12326 5.20359 5.25877 5.41474 5.44796 5.52680 5.65987 5.79608 5.80420 5.90891 9.77577 23.54229 23.64046 23.77539 23.80778 23.86998 23.88913 23.91428 23.92025 23.92450 23.93388 23.93654 23.97788 23.99281 24.01554 24.02626 24.06549 24.08893 24.10347 24.15990 24.19112 24.21301 24.22596 25.82415 26.12372 26.59773 35.59919 49.92079 49.95173 49.97644 50.06607 215.76668 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.405526 0.203215 -0.048755 0.019619 -0.228129 -0.290876 0.485616 -0.059192 -0.461726 -0.069645 0.105728 0.230024 -0.078325 -0.441069 -0.457487 -0.504042 1.315858 -0.034522 -0.048470 -0.462822 -0.833770 -0.335321 -0.663087 -0.833091 -0.545450 0.795520 -0.180928 -0.238118 0.193303 0.150969 0.113588 0.115229 0.122618 0.123159 0.151327 0.106469 0.127453 0.130509 0.125407 0.214012 0.177098 0.136882 0.147673 0.148442 0.153178 0.162725 0.165016 0.146844 0.159598 0.182220 -0.00000 -1.54790458e-01 -1.45092137e-01 1.20415235e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3934 -0.3688 0.3061 0.6201 -176.4862 -165.0583 -169.3785 -4.5063 8.8610 1.7644 -6.1785 5.2494 0.9291 -4.5063 8.8610 1.7644 -204.7018 4.9145 19.3528 -1.7290 -66.7718 -16.2911 -24.8876 15.9767 -10.6168 -16.9227 -17185.1998 -2974.0362 -1562.9276 141.3178 151.5679 -11.8408 42.8800 66.0549 5.8715 -3010.1901 -3034.1281 -790.1661 -73.9033 47.5331 -2.2157 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1667.7611442 4.218E-9 3.035E-6 -1.2708106,-2.8189945,4.089805,-7.7390484,-1.0142557,-0.8277212 C01 [X(C22H22Cl1N1O4)] -0.1007248 -0.2026394 -0.0911231 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.1766,1.7624,2.4031;-2.1568,.3921,-2.0879;-4.0951,-2.0165,-1.6072;-.7,-1.2089,1.5451;-2.15,-3.1347,-1.7943;-1.0747,.9237,-1.3942;-3.6936,.6845,-.1419;-3.2934,-.4696,.5582;-3.3777,.954,-1.6;-4.4769,1.6383,.5148;-3.6909,-.6172,1.8941;-2.4319,-1.5319,-.0286;-4.8795,1.4703,1.8358;-4.4803,.3328,2.5321;-2.8351,-2.3138,-1.2138;-1.2241,-1.8408,.4857;3.5573,.7011,-.166;.0356,.3574,-1.7367;2.427,.3155,-1.0129;1.1764,.8111,-.953;3.4537,1.6206,.8941;4.8144,.1194,-.4015;.1254,-.7071,-2.795;4.5525,1.9477,1.6764;5.9248,.4366,.374;5.785,1.3522,1.4109;-4.5563,-2.7008,-2.7838;.646,-1.5664,1.8864;-4.1372,.4927,-2.2352;-3.3727,2.0335,-1.781;-4.77,2.5367,-.0198;-3.3711,-1.5013,2.4327;-5.4882,2.2267,2.3184;-4.7765,.1869,3.5647;-.6272,-2.6285,.0323;2.6501,-.4603,-1.7394;.9243,1.5855,-.2355;2.5029,2.0885,1.1182;4.9262,-.5946,-1.2107;-.3325,-1.6356,-2.4436;-.4374,-.3969,-3.6773;1.1553,-.9058,-3.0869;4.4595,2.657,2.489;6.8866,-.0195,.1777;-5.5733,-2.3484,-2.945;-4.5443,-3.7811,-2.6302;-3.9228,-2.4566,-3.6388;.7228,-2.6386,2.0938;.8901,-1.0035,2.7854;1.3326,-1.2859,1.0835; Gaussian 16 GINC-BELVIS28 APULGAR Optimization enoxystrobin CONF36 gas EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.1766,1.7624,2.4031;-2.1568,.3921,-2.0879;-4.0951,-2.0165,-1.6072;-.7,-1.2089,1.5451;-2.15,-3.1347,-1.7943;-1.0747,.9237,-1.3942;-3.6936,.6845,-.1419;-3.2934,-.4696,.5582;-3.3777,.954,-1.6;-4.4769,1.6383,.5148;-3.6909,-.6172,1.8941;-2.4319,-1.5319,-.0286;-4.8795,1.4703,1.8358;-4.4803,.3328,2.5321;-2.8351,-2.3138,-1.2138;-1.2241,-1.8408,.4857;3.5573,.7011,-.166;.0356,.3574,-1.7367;2.427,.3155,-1.0129;1.1764,.8111,-.953;3.4537,1.6206,.8941;4.8144,.1194,-.4015;.1254,-.7071,-2.795;4.5525,1.9477,1.6764;5.9248,.4366,.374;5.785,1.3522,1.4109;-4.5563,-2.7008,-2.7838;.646,-1.5664,1.8864;-4.1372,.4927,-2.2352;-3.3727,2.0335,-1.781;-4.77,2.5367,-.0198;-3.3711,-1.5013,2.4327;-5.4882,2.2267,2.3184;-4.7765,.1869,3.5647;-.6272,-2.6285,.0323;2.6501,-.4603,-1.7394;.9243,1.5855,-.2355;2.5029,2.0885,1.1182;4.9262,-.5946,-1.2107;-.3325,-1.6356,-2.4436;-.4374,-.3969,-3.6773;1.1553,-.9058,-3.0869;4.4595,2.657,2.489;6.8866,-.0195,.1777;-5.5733,-2.3484,-2.945;-4.5442,-3.7811,-2.6302;-3.9228,-2.4566,-3.6388;.7228,-2.6386,2.0938;.8901,-1.0035,2.7854;1.3326,-1.2859,1.0835; Optimization enoxystrobin CONF36 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 42 43 44 45 46 47 48 49 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/gas/CONF36/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7576 1.3909 1.4299 1.3531 1.437 1.3403 1.4339 1.2167 1.2926 1.408 1.516 1.3981 1.4015 1.4883 1.0922 1.0947 1.3912 1.0858 1.3902 1.0836 1.476 1.3485 1.3922 1.0842 1.0841 1.0873 1.4641 1.4071 1.4051 1.4565 1.5037 1.3465 1.086 1.0853 1.3879 1.0831 1.391 1.085 1.0933 1.0915 1.0888 1.3943 1.0826 1.3904 1.0825 1.0883 1.0912 1.0918 1.0948 1.0884 1.0931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A80 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 110.1187 115.6123 115.9563 111.6349 124.3845 119.0049 116.5678 118.6639 123.6092 117.7003 115.8661 103.258 109.0951 109.8423 109.5895 108.8757 121.7225 118.9792 119.2962 121.772 118.4232 119.8044 122.448 122.1118 115.4396 119.3774 120.0593 120.5589 119.4501 120.0244 120.525 122.2655 111.8105 125.924 122.9321 117.1594 119.9065 123.4418 118.9917 117.5621 113.1904 123.2208 123.5332 126.4629 114.6176 118.9116 126.0757 113.3245 120.5167 121.356 120.1852 118.4585 121.7563 119.3191 118.9244 110.4905 109.6878 111.9821 106.5738 109.1129 108.8322 119.4601 120.628 119.9118 119.0586 120.8037 120.1377 119.519 119.6746 120.8062 105.4859 110.6503 110.3991 110.5867 110.7143 108.9799 110.8018 106.1516 110.5321 109.5348 110.2688 109.4598 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 24 174.8019 -61.764 178.1175 62.4406 -2.0323 178.0308 179.6902 60.064 -60.6649 -174.1009 5.3839 -58.427 -177.2705 64.1206 -175.2631 2.1102 -177.8426 4.0787 -0.3075 -178.3862 -30.2506 86.2314 -154.1987 152.1596 -91.3584 28.2116 -0.5713 178.891 177.1545 -3.3833 0.9238 -179.3012 179.1166 -1.1084 -61.0932 118.6035 120.8109 -59.4925 0.8494 -179.9037 -178.6111 0.6358 -0.6549 179.6139 179.5732 -0.158 -4.9473 175.1186 175.3373 -4.5968 -0.9589 179.5699 178.7576 -0.7136 -0.2336 179.4963 -179.4766 0.2533 3.382 -175.5718 -177.3995 3.6468 179.5162 -0.2846 0.2872 -179.5136 -179.5345 0.6435 -0.27 179.908 174.0498 -2.625 -3.3141 -179.9889 -70.2595 46.9429 167.8838 106.8438 -135.9538 -15.013 -175.4913 0.964 3.4222 179.8775 -0.1518 179.979 179.6524 -0.2168 0.1163 -179.8796 179.939 -0.0569 -179.8558 -0.0121 0.0144 179.8581 179.8733 0.0298 -0.1308 -179.9743 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00096 0.00212 0.00315 0.00402 0.00624 0.00715 0.00780 0.01459 0.01501 0.01623 0.01710 0.01719 0.01740 0.01777 0.01851 0.01945 0.01976 0.02093 0.02162 0.02189 0.02211 0.02228 0.02429 0.02445 0.02499 0.02612 0.02625 0.02639 0.02697 0.02778 0.02843 0.02923 0.04191 0.04268 0.04949 0.05414 0.05742 0.05848 0.06745 0.07431 0.08325 0.08449 0.08528 0.08686 0.09371 0.10457 0.11066 0.11275 0.11377 0.11770 0.11941 0.11945 0.12181 0.12235 0.12419 0.12638 0.12712 0.12722 0.13030 0.13431 0.13591 0.14377 0.14770 0.15360 0.16004 0.17258 0.18089 0.18309 0.18327 0.18516 0.18634 0.18709 0.18844 0.18999 0.19306 0.19332 0.19530 0.19619 0.19745 0.20010 0.20717 0.22368 0.22855 0.23377 0.23741 0.24222 0.24741 0.25020 0.25544 0.25946 0.27812 0.28516 0.29619 0.30006 0.31805 0.32813 0.32905 0.32987 0.33316 0.33444 0.33479 0.33604 0.33643 0.34147 0.34179 0.34396 0.34471 0.34609 0.34872 0.35018 0.35156 0.35437 0.35466 0.35571 0.35613 0.35743 0.35948 0.35967 0.36142 0.36651 0.36925 0.37007 0.38796 0.40929 0.41146 0.41373 0.42950 0.43100 0.44346 0.45677 0.45699 0.46100 0.46249 0.46418 0.46651 0.50226 0.50395 0.52832 0.58036 0.59785 0.73903 0.80834 1.21939 Angle between quadratic step and forces= 80.56 degrees. 1 2 0.00044432 0.00000011 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A80 A81 A82 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 3.32141 2.62837 2.70205 2.55695 2.71561 2.53280 2.70969 2.29926 2.44271 2.66075 2.86476 2.64196 2.64846 2.81250 2.06404 2.06861 2.62903 2.05177 2.62706 2.04762 2.78919 2.54837 2.63087 2.04882 2.04874 2.05478 2.76671 2.65906 2.65522 2.75243 2.84166 2.54455 2.05222 2.05101 2.62282 2.04684 2.62861 2.05027 2.06602 2.06270 2.05755 2.63484 2.04579 2.62747 2.04554 2.05668 2.06211 2.06321 2.06881 2.05669 2.06567 1.92193 2.01782 2.02382 1.94840 2.17092 2.07703 2.03449 2.07108 2.15739 2.05426 2.02224 1.80219 1.90407 1.91711 1.91270 1.90024 2.12446 2.07658 2.08211 2.12532 2.06688 2.09098 2.13712 2.13125 2.01480 2.08353 2.09543 2.10415 2.08480 2.09482 2.10356 2.13393 1.95146 2.19779 2.14557 2.04482 2.09276 2.15447 2.07680 2.05185 1.97555 2.15061 2.15606 2.20719 2.00045 2.07540 2.20044 1.97789 2.10341 2.11806 2.09763 2.06749 2.12505 2.08251 2.07562 1.92842 1.91441 1.95446 1.86006 1.90438 1.89948 2.08497 2.10535 2.09286 2.07796 2.10842 2.09680 2.08600 2.08872 2.10847 1.84108 1.93121 1.92683 1.93010 1.93233 1.90206 1.93386 1.85270 1.92915 1.91174 1.92455 1.91043 3.05087 -1.07798 3.10874 1.08979 -0.03547 3.10722 3.13619 1.04831 -1.05880 -3.03863 0.09397 -1.01974 -3.09395 1.11912 -3.05892 0.03683 -3.10394 0.07119 -0.00537 -3.11343 -0.52797 1.50502 -2.69127 2.65569 -1.59450 0.49238 -0.00997 3.12224 3.09193 -0.05905 0.01612 -3.12940 3.12617 -0.01935 -1.06628 2.07002 2.10855 -1.03834 0.01483 -3.13991 -3.11735 0.01110 -0.01143 3.13485 3.13414 -0.00276 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7.519803 3.418804 6.535668 4.677275 5.102249 2.151595 3.862696 7.617217 1.082586 3.398594 2.149763 11.738462 5.722152 10.045138 8.942288 9.565187 8.866449 9.958466 9.620975 7.736092 5.556131 4.590085 2.455703 4.947598 8.106826 8.445615 7.396042 0.000000 2.865628 9.331916 11.303672 7.800075 9.759811 8.169653 10.608438 10.197093 10.462536 11.488753 10.732517 9.442689 11.975437 11.613525 10.085234 8.318430 3.423702 7.123388 4.627918 5.879976 3.871457 2.156089 7.417787 3.400630 1.082454 2.148538 12.120170 6.652679 11.296371 10.644465 11.935267 10.606706 12.757908 12.146769 7.955259 4.670921 6.188359 4.954331 2.470150 7.848500 8.285152 6.655106 4.289139 0.000000 14.424296 4.462965 2.021080 6.723715 3.696110 5.774835 4.537518 4.582608 4.187512 5.391327 5.473331 4.363554 6.157978 6.195316 3.239750 5.562596 10.019495 6.343627 8.650690 7.714234 10.581995 10.975593 5.932213 11.930878 12.287288 12.715306 1.088346 7.914166 3.261637 5.039756 5.750370 5.872520 6.974434 7.031309 5.779836 8.523054 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4.815839 6.585189 6.915356 4.858657 3.959954 6.952390 6.007752 4.868701 2.648207 4.928972 4.911305 4.613336 4.624785 5.199824 5.529390 5.290324 5.989570 6.282956 6.482176 7.187692 1.094768 7.222499 7.322272 7.837251 4.262422 7.892900 6.355286 2.464217 4.811743 4.827964 5.144524 5.724198 4.765249 6.298958 5.479930 6.493279 6.965929 8.069355 7.166841 7.380934 0.000000 6.878696 5.914329 6.721117 2.027030 5.895568 5.004280 5.694612 4.769355 6.424705 6.398363 4.682823 4.385543 6.348980 5.539900 5.620226 3.234126 4.327828 4.799060 4.304516 4.165277 4.127343 5.178529 5.640263 4.832439 5.765152 5.603421 7.972358 1.088355 7.260696 6.945931 7.241468 4.304657 7.164801 5.842509 3.538685 4.885289 3.978655 3.865351 5.694401 5.407062 6.625402 5.879073 5.121313 6.612633 8.741917 8.159392 8.157568 1.783215 0.000000 6.722036 5.004854 6.101954 2.085772 4.881417 4.100720 5.535950 4.726744 5.865562 6.528746 5.132212 3.932991 6.837625 6.205491 4.868631 2.683673 3.233966 3.512214 2.856040 2.927189 3.603156 4.037669 4.102970 4.601676 4.955658 5.185603 7.185804 1.093107 6.640409 6.431416 7.285021 4.898135 7.770874 6.756276 2.597790 3.222699 3.186077 3.571744 4.319154 3.915988 5.156330 4.191396 5.224890 5.768138 8.065274 7.386118 7.161701 1.795141 1.781034 0.000000 C22H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.7702,1.0004,.2509;-2.3121,-1.0054,-1.6148;-4.5761,-1.2138,.5348;-.5655,.9445,1.7064;-2.9669,-2.3988,1.5718;-1.0357,-.4531,-1.6331;-3.3716,1.1774,-1.0257;-3.0916,1.1289,.3534;-3.2823,-.0132,-1.9598;-3.8101,2.3806,-1.5864;-3.2572,2.2941,1.1144;-2.5869,-.086,1.0493;-3.9875,3.5252,-.8157;-3.7059,3.4813,.547;-3.3521,-1.3473,1.0958;-1.3932,-.1092,1.6763;3.6002,-.724,-.4297;-.146,-1.2955,-1.2211;2.2788,-1.3255,-.6179;1.1877,-.7186,-1.1223;3.8828,.6275,-.7009;4.6477,-1.5213,.0618;-.471,-2.7093,-.8252;5.1502,1.1553,-.4973;5.9229,-1.0069,.2714;6.1656,.3327,-.0111;-5.3755,-2.4073,.4966;.7194,.7165,2.3007;-4.2234,-.5674,-1.9451;-3.0918,.3343,-2.9802;-4.0084,2.4224,-2.6531;-3.0297,2.2554,2.1731;-4.3303,4.4438,-1.2784;-3.8298,4.3644,1.1636;-1.0627,-1.0145,2.1797;2.2018,-2.3591,-.2935;1.2348,.3142,-1.4525;3.1048,1.2824,-1.0736;4.4609,-2.5671,.282;-1.0349,-2.7245,.1113;-1.1121,-3.165,-1.5821;.4253,-3.317,-.7117;5.3547,2.1968,-.7102;6.7191,-1.6356,.6488;-6.3118,-2.115,.025;-5.5548,-2.7829,1.5053;-4.8746,-3.1823,-.0871;.614,.3734,3.335;1.2342,1.6753,2.2861;1.2884,-.0113,1.7164; 0.3146406 0.0718961 0.0668174 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= 756 RedAO= T EigKep= 1.02D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.95D-07 NBFU= 751 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= 766 765 765 765 766 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.76114418638 -1667.76114418611 0.000000000267 -1667.76114419 2 1.661683196698e+03 -9.283012306144e+03 3.266497372726e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. 15566 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 150 IRICut= 375 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.36% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 6.78D-14 1.00D-09 XBig12= 6.34D+02 1.89D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 6.78D-14 1.00D-09 XBig12= 1.41D+02 1.72D+00. 150 vectors produced by pass 2 Test12= 6.78D-14 1.00D-09 XBig12= 1.68D+00 1.40D-01. 150 vectors produced by pass 3 Test12= 6.78D-14 1.00D-09 XBig12= 8.39D-03 1.07D-02. 150 vectors produced by pass 4 Test12= 6.78D-14 1.00D-09 XBig12= 2.14D-05 3.11D-04. 140 vectors produced by pass 5 Test12= 6.78D-14 1.00D-09 XBig12= 3.37D-08 1.06D-05. 62 vectors produced by pass 6 Test12= 6.78D-14 1.00D-09 XBig12= 4.31D-11 3.36D-07. 5 vectors produced by pass 7 Test12= 6.78D-14 1.00D-09 XBig12= 5.49D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 957 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 327.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 462.675 0.472 294.846 53.894 -9.527 226.243 626.341 -6.582 470.493 109.765 -26.141 377.382 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT194579.800S 2022-04-30T05:45:46.000 -101.56097 -19.17418 -19.17172 -19.16542 -19.10240 -14.36084 -10.29895 -10.24898 -10.24575 -10.23561 -10.22745 -10.22367 -10.22170 -10.20631 -10.19966 -10.19923 -10.19800 -10.19756 -10.19505 -10.19188 -10.18871 -10.18612 -10.18369 -10.17453 -10.17385 -10.17291 -10.17221 -10.17063 -9.47552 -7.24008 -7.23040 -7.23002 -1.10565 -1.09866 -1.08994 -1.01484 -0.90591 -0.89599 -0.86580 -0.85803 -0.81499 -0.80455 -0.77497 -0.77027 -0.74797 -0.74527 -0.73889 -0.72219 -0.70528 -0.68375 -0.64632 -0.63494 -0.62365 -0.60468 -0.60076 -0.58688 -0.56091 -0.55115 -0.53562 -0.53332 -0.51563 -0.50946 -0.49882 -0.49572 -0.48774 -0.48375 -0.48246 -0.47677 -0.47605 -0.46935 -0.45652 -0.45000 -0.44844 -0.44455 -0.43779 -0.43144 -0.42430 -0.41823 -0.41625 -0.41328 -0.41125 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.405526 0.203215 -0.048755 0.019619 -0.228129 -0.290876 0.485616 -0.059192 -0.461726 -0.069645 0.105728 0.230024 -0.078325 -0.441069 -0.457487 -0.504042 1.315858 -0.034522 -0.048470 -0.462822 -0.833770 -0.335321 -0.663087 -0.833091 -0.545450 0.795520 -0.180928 -0.238118 0.193303 0.150969 0.113588 0.115229 0.122618 0.123159 0.151327 0.106469 0.127453 0.130509 0.125407 0.214012 0.177098 0.136882 0.147673 0.148442 0.153178 0.162725 0.165016 0.146844 0.159598 0.182220 -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 27 28 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C 0.405526 0.203215 -0.048755 0.019619 -0.228129 -0.290876 0.485616 -0.059192 -0.117454 0.043942 0.220957 0.230024 0.044293 -0.317910 -0.457487 -0.352715 1.315858 -0.034522 0.057999 -0.335369 -0.703261 -0.209914 -0.135095 -0.685418 -0.397008 0.795520 0.299991 0.250544 0.00000 -1.54790572e-01 -1.45092068e-01 1.20415127e-01 4.62675233e+02 4.71545903e-01 2.94846248e+02 5.38936357e+01 -9.52654564e+00 2.26242690e+02 -5.4120 -1.9658 -1.6876 0.0003 0.0008 0.0022 12.0977 15.7085 19.6438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9819 15.6988 19.6355 42.6614 51.0959 60.3217 71.2597 75.5029 93.8730 97.4673 100.9570 117.5131 123.5692 132.5002 139.9060 151.2999 160.9919 175.6886 178.2518 198.0101 221.7687 253.4381 263.5218 266.3511 294.9035 313.0090 316.9832 329.5080 343.1193 370.9464 382.3347 388.6594 405.6036 416.8627 434.4440 450.1034 480.9788 501.4358 509.6401 515.8509 559.1512 568.5782 620.5165 633.6699 646.6361 664.8481 707.9502 721.7227 727.5947 746.8352 764.4298 783.2092 797.1423 827.3445 831.3368 844.7843 855.9602 868.0322 879.2215 889.5081 936.7647 945.9936 948.9767 960.9790 961.8949 977.7519 995.3842 996.4263 1024.7303 1027.1052 1030.5816 1042.4547 1050.2237 1058.8654 1072.5765 1092.8936 1103.6833 1130.1417 1143.0376 1154.1584 1172.6870 1173.0171 1194.7159 1201.2688 1213.4416 1214.6688 1215.5456 1235.2952 1269.7847 1289.0817 1295.5583 1307.9754 1317.5563 1318.4261 1322.6787 1326.9712 1346.6741 1367.0691 1400.2289 1408.7835 1417.1679 1439.5021 1467.5945 1473.6372 1474.7009 1478.7097 1481.8563 1482.9437 1492.8799 1497.7599 1499.5551 1502.9918 1523.3176 1524.3021 1597.5931 1609.6873 1624.8662 1636.9369 1641.7880 1663.5160 1678.8041 1742.7791 3016.5879 3029.9557 3041.2656 3046.9322 3088.5105 3090.0617 3104.0222 3112.8727 3132.9205 3141.3735 3146.3095 3146.9766 3148.6452 3149.4441 3162.7879 3164.0752 3164.8705 3177.7961 3181.8400 3188.8110 3198.5633 3200.1717 7.1215 3.8070 5.4270 5.1077 5.9033 5.1689 4.4885 4.3408 2.5199 2.8001 2.5435 3.0710 2.9008 1.3817 3.4076 1.3171 1.9059 4.0715 3.6788 4.4911 5.6086 4.7042 4.8763 4.0601 3.7972 3.6247 3.9498 3.5053 3.8582 3.8967 5.2244 5.9312 6.2804 3.0448 7.4041 3.3546 4.9658 2.9585 4.1228 4.4726 3.0448 4.4930 5.4607 5.5160 7.0879 6.1266 4.8927 3.7780 4.3304 1.5457 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/gas/CO #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 enoxystrobin CONF36 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 42 43 44 45 46 47 48 49 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 784 A 756 A 756 1201 784 105 105 2687.1291296189 50 50 50 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 -0.0585370851 0.000000 10.447852 0.000000 12.546504 3.128904 0.000000 8.461987 4.228896 4.702787 0.000000 11.339551 3.539075 2.251434 4.118605 0.000000 9.121779 1.390872 4.220550 3.650647 4.217458 0.000000 11.216068 2.496794 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5.338283 11.574206 11.719597 1.793634 1.777011 0.000000 7.817672 5.913001 6.107130 2.090354 4.859687 5.299700 5.962067 4.815839 6.585189 6.915356 4.858657 3.959954 6.952390 6.007752 4.868701 2.648207 4.928972 4.911305 4.613336 4.624785 5.199824 5.529390 5.290324 5.989570 6.282956 6.482176 7.187692 1.094768 7.222499 7.322272 7.837251 4.262422 7.892900 6.355286 2.464217 4.811743 4.827964 5.144524 5.724198 4.765249 6.298958 5.479930 6.493279 6.965929 8.069355 7.166841 7.380934 0.000000 6.878696 5.914329 6.721117 2.027030 5.895568 5.004280 5.694612 4.769355 6.424705 6.398363 4.682823 4.385543 6.348980 5.539900 5.620226 3.234126 4.327828 4.799060 4.304516 4.165277 4.127343 5.178529 5.640263 4.832439 5.765152 5.603421 7.972358 1.088355 7.260696 6.945931 7.241468 4.304657 7.164801 5.842509 3.538685 4.885289 3.978655 3.865351 5.694401 5.407062 6.625402 5.879073 5.121313 6.612633 8.741917 8.159392 8.157568 1.783215 0.000000 6.722036 5.004854 6.101954 2.085772 4.881417 4.100720 5.535950 4.726744 5.865562 6.528746 5.132212 3.932991 6.837625 6.205491 4.868631 2.683673 3.233966 3.512214 2.856040 2.927189 3.603156 4.037669 4.102970 4.601676 4.955658 5.185603 7.185804 1.093107 6.640409 6.431416 7.285021 4.898135 7.770874 6.756276 2.597790 3.222699 3.186077 3.571744 4.319154 3.915988 5.156330 4.191396 5.224890 5.768138 8.065274 7.386118 7.161701 1.795141 1.781034 0.000000 C22H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.7702,1.0004,.2509;-2.3121,-1.0054,-1.6148;-4.5761,-1.2138,.5348;-.5655,.9445,1.7064;-2.9669,-2.3988,1.5718;-1.0357,-.4531,-1.6331;-3.3716,1.1774,-1.0257;-3.0916,1.1289,.3534;-3.2823,-.0132,-1.9598;-3.8101,2.3806,-1.5864;-3.2572,2.2941,1.1144;-2.5869,-.086,1.0493;-3.9875,3.5252,-.8157;-3.7059,3.4813,.547;-3.3521,-1.3473,1.0958;-1.3932,-.1092,1.6763;3.6002,-.724,-.4297;-.146,-1.2955,-1.2211;2.2788,-1.3255,-.6179;1.1877,-.7186,-1.1223;3.8828,.6275,-.7009;4.6477,-1.5213,.0618;-.471,-2.7093,-.8252;5.1502,1.1553,-.4973;5.9229,-1.0069,.2714;6.1656,.3327,-.0111;-5.3755,-2.4073,.4966;.7194,.7165,2.3007;-4.2234,-.5674,-1.9451;-3.0918,.3343,-2.9802;-4.0084,2.4224,-2.6531;-3.0297,2.2554,2.1731;-4.3303,4.4438,-1.2784;-3.8298,4.3644,1.1636;-1.0627,-1.0145,2.1797;2.2018,-2.3591,-.2935;1.2348,.3142,-1.4525;3.1048,1.2824,-1.0736;4.4609,-2.5671,.282;-1.0349,-2.7245,.1113;-1.1121,-3.165,-1.5821;.4253,-3.317,-.7117;5.3547,2.1968,-.7102;6.7191,-1.6356,.6488;-6.3118,-2.115,.025;-5.5548,-2.7829,1.5053;-4.8746,-3.1823,-.0871;.614,.3734,3.335;1.2342,1.6753,2.2861;1.2884,-.0113,1.7164; 0.3146406 0.0718961 0.0668174 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= 756 RedAO= T EigKep= 1.02D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.95D-07 NBFU= 751 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= 766 765 765 765 766 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.76114418655 -1667.76114419 1 1.661683196402e+03 -9.283012305339e+03 3.266497372216e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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. PT1100.200S 2022-04-30T05:46:56.000 -101.56097 -19.17418 -19.17172 -19.16542 -19.10240 -14.36084 -10.29895 -10.24898 -10.24575 -10.23561 -10.22745 -10.22367 -10.22170 -10.20631 -10.19966 -10.19923 -10.19800 -10.19756 -10.19505 -10.19188 -10.18871 -10.18612 -10.18369 -10.17453 -10.17385 -10.17291 -10.17221 -10.17063 -9.47552 -7.24008 -7.23040 -7.23002 -1.10565 -1.09866 -1.08994 -1.01484 -0.90591 -0.89599 -0.86580 -0.85803 -0.81499 -0.80455 -0.77497 -0.77027 -0.74797 -0.74527 -0.73889 -0.72219 -0.70528 -0.68375 -0.64632 -0.63494 -0.62365 -0.60468 -0.60076 -0.58688 -0.56091 -0.55115 -0.53562 -0.53332 -0.51563 -0.50946 -0.49882 -0.49572 -0.48774 -0.48375 -0.48246 -0.47677 -0.47605 -0.46935 -0.45652 -0.45000 -0.44844 -0.44455 -0.43779 -0.43144 -0.42430 -0.41823 -0.41625 -0.41328 -0.41125 -0.39976 -0.38938 -0.38625 -0.37819 -0.37477 -0.37033 -0.36599 -0.36434 -0.36115 -0.35882 -0.35573 -0.34694 -0.34242 -0.32395 -0.31581 -0.30634 -0.28702 -0.28372 -0.28084 -0.27244 -0.25995 -0.24860 -0.23116 -0.22305 -0.07482 -0.04271 -0.03667 -0.01651 -0.01336 -0.00777 -0.00536 0.00342 0.00562 0.00711 0.01122 0.01447 0.01917 0.02153 0.02936 0.03372 0.03470 0.03767 0.03948 0.04315 0.04660 0.04879 0.05253 0.05637 0.05796 0.05946 0.06568 0.06713 0.06812 0.07558 0.07684 0.07748 0.08071 0.08566 0.08582 0.08730 0.09018 0.09297 0.09788 0.10055 0.10576 0.10750 0.11221 0.11617 0.11842 0.11948 0.12319 0.12362 0.12490 0.12966 0.13142 0.13594 0.13891 0.14040 0.14167 0.14401 0.14603 0.14879 0.15032 0.15288 0.15875 0.16085 0.16172 0.16297 0.16419 0.16702 0.16973 0.17078 0.17382 0.17592 0.17941 0.18206 0.18464 0.18704 0.18788 0.19043 0.19168 0.19511 0.19747 0.20122 0.20235 0.20344 0.20534 0.20802 0.20928 0.21082 0.21293 0.21674 0.21859 0.22092 0.22225 0.22395 0.22574 0.22759 0.23003 0.23169 0.23257 0.23862 0.24039 0.24279 0.24300 0.24798 0.25229 0.25608 0.25782 0.25937 0.26060 0.26590 0.26676 0.27052 0.27598 0.27716 0.28069 0.28252 0.28521 0.28524 0.29544 0.29674 0.29754 0.30117 0.30207 0.30343 0.30928 0.31304 0.31718 0.31940 0.32279 0.32703 0.32892 0.33496 0.33535 0.34061 0.34269 0.34526 0.35044 0.35299 0.35725 0.36081 0.36491 0.36834 0.36899 0.37626 0.37907 0.38425 0.38618 0.39373 0.39680 0.40072 0.40398 0.40750 0.41124 0.41554 0.42086 0.43037 0.44403 0.44810 0.44922 0.45226 0.45565 0.46047 0.46286 0.46299 0.46954 0.47561 0.48027 0.48426 0.49328 0.49741 0.50386 0.50550 0.51500 0.51821 0.52721 0.53247 0.53620 0.54194 0.54540 0.54939 0.55167 0.55266 0.55566 0.56104 0.56478 0.57248 0.57403 0.57780 0.58096 0.58317 0.58714 0.58996 0.59435 0.59865 0.60462 0.61210 0.61858 0.61980 0.63315 0.63544 0.64114 0.64481 0.64995 0.65686 0.65809 0.66060 0.66474 0.66760 0.66774 0.67398 0.67687 0.68210 0.68706 0.69123 0.69638 0.70252 0.70552 0.70938 0.71473 0.71983 0.72091 0.72362 0.72578 0.73136 0.73580 0.73757 0.74303 0.74595 0.74976 0.75783 0.76325 0.76392 0.76737 0.76937 0.77387 0.78185 0.78741 0.79060 0.79495 0.80279 0.80398 0.81601 0.82553 0.82777 0.83399 0.83660 0.84061 0.84313 0.84861 0.85007 0.85591 0.86121 0.86510 0.86822 0.87651 0.88331 0.88702 0.89622 0.90961 0.90998 0.91957 0.92584 0.92968 0.93712 0.94232 0.94561 0.95486 0.96023 0.96446 0.97116 0.97731 0.98992 0.99736 1.00321 1.00705 1.01688 1.02028 1.02957 1.03399 1.04050 1.04477 1.05670 1.06230 1.06746 1.06944 1.07593 1.07761 1.08282 1.08674 1.09487 1.09852 1.10371 1.11038 1.11657 1.12426 1.12986 1.13841 1.15834 1.16416 1.16791 1.17860 1.17958 1.18825 1.20780 1.21557 1.22333 1.23317 1.23684 1.24686 1.25320 1.27485 1.28476 1.28796 1.29585 1.31240 1.31283 1.32470 1.33255 1.33688 1.34841 1.37382 1.38097 1.38636 1.39109 1.41667 1.42070 1.43048 1.43502 1.44133 1.45398 1.45684 1.46960 1.47588 1.47800 1.48198 1.48503 1.49377 1.50032 1.50647 1.51859 1.53101 1.53432 1.53855 1.53990 1.54564 1.55064 1.55319 1.56206 1.56616 1.57152 1.57900 1.58273 1.58388 1.59255 1.60405 1.60825 1.61383 1.61639 1.61926 1.63407 1.64160 1.64922 1.65202 1.65712 1.66736 1.67616 1.67917 1.69678 1.70401 1.70489 1.70914 1.71255 1.72279 1.72725 1.72926 1.73718 1.74537 1.74865 1.75450 1.75838 1.76268 1.78018 1.78258 1.79171 1.79633 1.79824 1.81315 1.83062 1.83371 1.84020 1.84269 1.85673 1.85928 1.86483 1.87557 1.88027 1.89014 1.89807 1.90648 1.91255 1.91436 1.92249 1.92951 1.93420 1.94943 1.95026 1.95901 1.96164 1.96650 1.97019 1.97707 1.98096 1.98911 1.99843 2.00919 2.02270 2.03650 2.04704 2.05083 2.05371 2.05805 2.06450 2.07222 2.07659 2.08329 2.08841 2.10200 2.10871 2.11982 2.13595 2.13991 2.15266 2.16486 2.16819 2.18218 2.18779 2.20225 2.21536 2.22512 2.22888 2.24976 2.25090 2.26088 2.26447 2.28142 2.30593 2.31036 2.32625 2.34173 2.34919 2.37133 2.38901 2.39317 2.39599 2.40433 2.41217 2.42279 2.43181 2.43976 2.44173 2.45848 2.47077 2.48488 2.49080 2.50428 2.51722 2.52162 2.52952 2.53813 2.54251 2.54662 2.55280 2.56132 2.57835 2.58728 2.59823 2.60753 2.61799 2.62073 2.63210 2.64376 2.64801 2.65414 2.65658 2.67063 2.68065 2.69383 2.69973 2.70455 2.70591 2.71472 2.72557 2.72770 2.74353 2.74759 2.74986 2.75455 2.75846 2.76751 2.77475 2.78333 2.78547 2.79132 2.79845 2.80461 2.81225 2.81393 2.82715 2.83701 2.84408 2.84730 2.84839 2.87358 2.87493 2.88214 2.88602 2.90404 2.90846 2.91337 2.92228 2.93144 2.94034 2.95259 2.96469 2.98702 2.99011 3.00918 3.01804 3.03762 3.04090 3.05311 3.05624 3.06415 3.08105 3.08961 3.10279 3.12051 3.12824 3.13396 3.14097 3.16540 3.18394 3.19429 3.19766 3.21907 3.22372 3.23139 3.25130 3.25804 3.27691 3.28133 3.32642 3.33601 3.36277 3.38370 3.38860 3.40956 3.42896 3.43545 3.44496 3.46490 3.49248 3.54608 3.56166 3.58717 3.59226 3.60067 3.61161 3.62889 3.65460 3.68098 3.77266 3.78518 3.79239 3.79646 3.80874 3.81444 3.84957 3.86268 3.86900 3.88704 3.93081 3.99135 4.01083 4.02658 4.04481 4.04991 4.07120 4.08927 4.10536 4.13418 4.13712 4.15410 4.16024 4.20932 4.30325 4.33586 4.37123 4.41869 4.44125 4.58059 4.80664 4.82565 4.86323 5.08315 5.09345 5.12326 5.20359 5.25877 5.41474 5.44796 5.52680 5.65987 5.79608 5.80420 5.90891 9.77577 23.54229 23.64046 23.77539 23.80778 23.86998 23.88913 23.91428 23.92025 23.92450 23.93388 23.93654 23.97788 23.99281 24.01554 24.02626 24.06549 24.08893 24.10347 24.15990 24.19112 24.21301 24.22596 25.82415 26.12372 26.59773 35.59919 49.92079 49.95173 49.97644 50.06607 215.76668 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.405526 0.203215 -0.048755 0.019619 -0.228129 -0.290876 0.485616 -0.059192 -0.461726 -0.069645 0.105728 0.230024 -0.078325 -0.441069 -0.457487 -0.504042 1.315858 -0.034522 -0.048470 -0.462822 -0.833770 -0.335321 -0.663087 -0.833091 -0.545450 0.795520 -0.180928 -0.238118 0.193303 0.150969 0.113588 0.115229 0.122618 0.123159 0.151327 0.106469 0.127453 0.130509 0.125407 0.214012 0.177098 0.136882 0.147673 0.148442 0.153178 0.162725 0.165016 0.146844 0.159598 0.182220 0.00000 -0.3934 -0.3688 0.3061 0.6201 -176.4862 -165.0583 -169.3785 -4.5063 8.8610 1.7644 -6.1785 5.2494 0.9291 -4.5063 8.8610 1.7644 -204.7018 4.9145 19.3528 -1.7290 -66.7718 -16.2911 -24.8876 15.9767 -10.6168 -16.9227 -17185.1999 -2974.0361 -1562.9276 141.3179 151.5679 -11.8408 42.8800 66.0549 5.8715 -3010.1901 -3034.1281 -790.1661 -73.9033 47.5331 -2.2157 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-04-30T00:00:00.000 0 Wavefunction enoxystrobin CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.7611442 RMSD=3.516e-09 Dipole=-0.1007249,-0.2026393,-0.0911231 Quadrupole=-1.270814,-2.818992,4.089806,-7.73905,-1.0142559,-0.8277202 PG=C01 [X(C22H22Cl1N1O4)] 0 7.1765877445 1.7624191136 2.4030863912 0 -2.1567578294 0.3921453399 -2.0878619987 0 -4.0951447057 -2.0165196506 -1.6072051092 0 -0.6999957546 -1.2088552946 1.5450715057 0 -2.1500055772 -3.1347264611 -1.7942990173 0 -1.0747300487 0.9236758906 -1.3941646955 0 -3.6936070398 0.6845195512 -0.141945269 0 -3.2934210602 -0.469639903 0.5582351954 0 -3.3777470894 0.9539561113 -1.5999518863 0 -4.4768941123 1.6383339818 0.5147785764 0 -3.6908844223 -0.6171741541 1.8940755108 0 -2.4318764354 -1.5319229952 -0.028588015 0 -4.8795163892 1.4703427679 1.8358319694 0 -4.4802863538 0.3327732621 2.5320817285 0 -2.8351199311 -2.3137660695 -1.2137519432 0 -1.2241213505 -1.8408241948 0.4856798585 0 3.5572977246 0.7011262914 -0.1659728867 0 0.0356382961 0.3574139881 -1.7366816421 0 2.4270275864 0.3155027974 -1.0129182376 0 1.1764477965 0.8110512711 -0.9529564431 0 3.4537045538 1.6206321528 0.8940972861 0 4.8144118744 0.1193564743 -0.4014865842 0 0.1253814586 -0.7071258523 -2.7949545815 0 4.5524994582 1.9477042179 1.6764307397 0 5.9247790708 0.4366255341 0.3739555241 0 5.7849712967 1.3522285915 1.410935908 0 -4.5562528809 -2.7007639134 -2.7837582922 0 0.646004858 -1.5663859327 1.8864426519 0 -4.1371671495 0.4927058981 -2.2351905153 0 -3.3726983225 2.0335359483 -1.7809595958 0 -4.7700242298 2.5367401078 -0.019819285 0 -3.3711183112 -1.5013440568 2.4326714425 0 -5.4881916896 2.2267090179 2.3184202226 0 -4.7765351489 0.1869222396 3.5647190578 0 -0.6272246166 -2.6285423939 0.0323310355 0 2.6500914301 -0.4602932404 -1.7393833012 0 0.9243060688 1.5854719101 -0.2355492417 0 2.502896174 2.0885229466 1.1182219972 0 4.9261965546 -0.5946199581 -1.2107300173 0 -0.3325316692 -1.6356367582 -2.4435816699 0 -0.4373672842 -0.3968777732 -3.677287388 0 1.1553372475 -0.905773857 -3.0869066104 0 4.4595109598 2.6570197388 2.4889683055 0 6.8866190658 -0.0194834869 0.177650836 0 -5.5732832994 -2.3484224688 -2.945006079 0 -4.5442504674 -3.7810639213 -2.6302305988 0 -3.9228214237 -2.4565626156 -3.6388387582 0 0.7227915657 -2.6385877333 2.0938163144 0 0.8900775965 -1.0034638585 2.7853666467 0 1.3325942123 -1.2858719116 1.0834542843 Gaussian 16 30-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.1766,1.7624,2.4031;-2.1568,.3921,-2.0879;-4.0951,-2.0165,-1.6072;-.7,-1.2089,1.5451;-2.15,-3.1347,-1.7943;-1.0747,.9237,-1.3942;-3.6936,.6845,-.1419;-3.2934,-.4696,.5582;-3.3777,.954,-1.6;-4.4769,1.6383,.5148;-3.6909,-.6172,1.8941;-2.4319,-1.5319,-.0286;-4.8795,1.4703,1.8358;-4.4803,.3328,2.5321;-2.8351,-2.3138,-1.2138;-1.2241,-1.8408,.4857;3.5573,.7011,-.166;.0356,.3574,-1.7367;2.427,.3155,-1.0129;1.1764,.8111,-.953;3.4537,1.6206,.8941;4.8144,.1194,-.4015;.1254,-.7071,-2.795;4.5525,1.9477,1.6764;5.9248,.4366,.374;5.785,1.3522,1.4109;-4.5563,-2.7008,-2.7838;.646,-1.5664,1.8864;-4.1372,.4927,-2.2352;-3.3727,2.0335,-1.781;-4.77,2.5367,-.0198;-3.3711,-1.5013,2.4327;-5.4882,2.2267,2.3184;-4.7765,.1869,3.5647;-.6272,-2.6285,.0323;2.6501,-.4603,-1.7394;.9243,1.5855,-.2355;2.5029,2.0885,1.1182;4.9262,-.5946,-1.2107;-.3325,-1.6356,-2.4436;-.4374,-.3969,-3.6773;1.1553,-.9058,-3.0869;4.4595,2.657,2.489;6.8866,-.0195,.1777;-5.5733,-2.3484,-2.945;-4.5442,-3.7811,-2.6302;-3.9228,-2.4566,-3.6388;.7228,-2.6386,2.0938;.8901,-1.0035,2.7854;1.3326,-1.2859,1.0835; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/gas/CO #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 enoxystrobin CONF36 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 42 43 44 45 46 47 48 49 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 784 A 756 A 756 1201 784 105 105 2687.1291296189 50 50 50 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 -0.0585370851 0.000000 10.447852 0.000000 12.546504 3.128904 0.000000 8.461987 4.228896 4.702787 0.000000 11.339551 3.539075 2.251434 4.118605 0.000000 9.121779 1.390872 4.220550 3.650647 4.217458 0.000000 11.216068 2.496794 3.099005 3.923341 4.438425 2.912690 0.000000 10.863086 3.006078 2.779340 2.871609 3.734234 3.267382 1.408008 0.000000 11.316886 1.429861 3.055886 4.662540 4.273458 2.312391 1.515964 2.586795 0.000000 11.806132 3.702669 4.243407 4.840759 5.790367 3.966046 1.398065 2.417861 2.479633 0.000000 11.136584 4.384985 3.792171 3.068763 4.724033 4.475601 2.416567 1.401504 3.843791 2.758186 0.000000 10.444535 2.831667 2.343785 2.362242 2.401284 3.120354 2.552926 1.488310 3.089248 3.811545 2.473561 0.000000 12.072975 4.896049 4.962656 4.973031 6.467978 5.020769 2.436289 2.812736 3.785046 1.391225 2.402908 4.298907 0.000000 11.744924 5.171672 4.775061 4.200167 6.014261 5.230907 2.809450 2.438972 4.321477 2.402917 1.390183 3.772281 1.392197 0.000000 11.398732 2.923388 1.353079 3.659329 1.216714 3.689519 3.297800 2.598226 3.334907 4.615445 3.642712 1.475973 5.272476 4.872578 0.000000 9.339792 3.532574 3.557220 1.340300 2.780242 3.346430 3.587427 2.483427 4.098629 4.762974 3.092866 1.348541 5.113575 4.417567 2.388945 0.000000 4.563515 6.036519 8.247583 4.969935 7.066719 4.797256 7.250964 6.987669 7.086259 8.117267 7.649697 6.393402 8.705099 8.486338 7.144958 5.454185 0.000000 8.372866 2.220616 4.766098 3.710022 4.120122 1.292628 4.069085 4.127142 3.467817 5.203151 5.293316 3.546238 6.177395 6.214219 3.955997 3.370183 3.871350 0.000000 6.026689 4.708765 6.951995 4.318015 5.784796 3.574567 6.193298 5.984021 5.869211 7.193600 6.837349 5.290637 7.926829 7.763911 5.885880 4.497380 1.464081 2.498866 0.000000 6.940447 3.545949 6.017714 3.720377 5.228988 2.296770 4.938743 4.889131 4.602143 5.899061 5.816901 4.400453 6.699754 6.661297 5.091677 3.855496 2.509955 1.456523 1.346519 0.000000 4.019578 6.471364 8.744742 5.067839 7.825757 5.121388 7.282428 7.071474 7.302977 7.939685 7.553336 6.740179 8.387611 8.203035 7.711798 5.833570 1.407115 4.494429 2.528663 3.041862 0.000000 4.018104 7.177429 9.240991 5.996826 7.812304 6.026137 8.530718 8.185654 8.321319 9.459133 8.840370 7.441403 10.040070 9.748989 8.068159 6.410402 1.405083 4.967504 2.472231 3.743974 2.404972 0.000000 9.101527 2.629931 4.575817 4.446213 3.474470 2.462112 4.853845 4.794632 4.056986 6.134856 6.046402 3.856506 7.157832 7.118348 3.721030 3.724110 4.546732 1.503742 3.085287 2.608172 5.486829 5.329049 0.000000 2.729139 7.848809 10.063751 6.129423 9.099486 6.491756 8.538173 8.285673 8.637768 9.109067 8.635934 7.987265 9.445433 9.215821 9.005010 7.010006 2.436972 5.880510 3.796618 4.427571 1.387938 2.780143 6.829406 0.000000 2.728026 8.448299 10.504370 6.925804 9.091646 7.235786 9.635401 9.264475 9.523704 10.471807 9.791948 8.594819 10.951642 10.627026 9.317795 7.503735 2.442632 6.256440 3.764619 4.944445 2.789019 1.391002 6.706949 2.421353 0.000000 1.757616 8.731232 10.866201 6.973660 9.662823 7.423459 9.628121 9.298576 9.652952 10.304894 9.690398 8.826502 10.673602 10.376501 9.728025 7.757517 2.805905 6.629629 4.269152 5.207624 2.402908 2.397256 7.345843 1.394298 1.390397 0.000000 13.582449 3.975919 1.437042 5.986257 2.637684 5.214263 4.379895 4.212075 4.018364 5.451093 5.193490 3.670167 6.232435 6.120970 2.361564 4.746770 9.179072 5.615540 7.810246 6.967678 9.816339 10.071626 5.088459 11.156653 11.387116 11.872789 0.000000 7.348223 5.242749 5.906496 1.433904 4.881109 4.463600 5.292746 4.299542 5.890471 6.196433 4.439557 3.625174 6.305210 5.504772 4.721018 2.352621 4.222517 4.147359 3.888424 3.741091 4.361767 5.044994 4.787991 5.258672 5.845094 5.929030 7.082448 0.000000 12.293365 1.988426 2.586957 5.385150 4.159503 3.204931 2.148305 3.072661 1.092245 2.998368 4.299051 3.446191 4.252068 4.782279 3.258059 4.618910 7.970564 4.204655 6.679371 5.475397 8.287701 9.145088 4.463435 9.639923 10.394881 10.605746 3.267233 6.641269 0.000000 11.351968 2.065639 4.117653 5.359004 5.310941 2.581096 2.146904 3.426953 1.094661 2.577954 4.542399 4.082701 3.958392 4.766725 4.416984 4.976415 7.239361 3.798434 6.097405 4.782759 7.343446 8.520317 4.558067 8.646946 9.676614 9.721897 4.981968 6.523745 1.779015 0.000000 12.214401 3.962985 4.869028 5.748348 6.494521 4.259812 2.145766 3.398945 2.634475 1.085750 3.843789 4.692657 2.143043 3.384319 5.356934 5.656149 8.528489 5.549006 7.597216 6.261731 8.324915 9.891958 6.495309 9.493876 10.906161 10.717185 5.925918 7.057113 3.080009 2.303769 0.000000 11.041156 5.049277 4.136450 2.829890 4.693222 5.079251 3.392735 2.141019 4.721292 3.841696 1.083555 2.634560 3.385617 2.145722 3.774086 2.918153 7.720543 5.696005 6.985092 6.122908 7.661080 8.812606 6.339114 8.674765 9.716365 9.644729 5.482179 4.054612 5.133420 5.500006 4.927248 0.000000 12.673570 5.820601 5.946100 5.943735 7.536772 5.912683 3.413544 3.896866 4.628987 2.149891 3.390878 5.383013 1.084190 2.156042 6.334899 6.171390 9.503709 7.102874 8.797796 7.558003 9.074885 10.861973 8.140405 10.065062 11.715001 11.343388 7.154071 7.225133 5.056422 4.617092 2.465613 4.288757 0.000000 12.112338 6.233540 5.662883 4.758712 6.830160 6.231909 3.893546 3.416086 5.405439 3.390946 2.148548 4.622089 2.155649 1.084147 5.732043 5.119754 9.145230 7.161769 8.535960 7.499129 8.770666 10.378903 8.079205 9.679714 11.169666 10.841685 6.977852 5.940929 5.843051 5.827265 4.286094 2.471229 2.494082 0.000000 9.262857 3.994902 3.884472 2.075859 2.431391 3.854012 4.517682 3.470740 4.802501 5.767057 4.110682 2.112594 6.175392 5.464817 2.554723 1.087341 5.351284 3.533374 4.369028 4.006848 5.954167 6.111510 3.500257 7.104551 7.241596 7.672245 4.834546 2.487372 5.215701 5.706192 6.621605 3.815909 7.240765 6.133627 0.000000 6.526076 4.894271 6.923693 4.750902 5.495138 3.988589 6.641153 6.372164 6.193091 7.763981 7.309898 5.468236 8.555964 8.349650 5.813707 4.676141 2.155815 2.739346 1.085987 2.099145 3.451270 2.609644 2.747602 4.591883 3.999280 4.799710 7.618519 4.287939 6.871747 6.518812 8.185183 7.398973 9.482479 9.149162 4.310577 0.000000 6.788574 3.787881 6.328560 3.690153 5.844773 2.403437 4.705911 4.758445 4.557200 5.453325 5.539579 4.585297 6.163459 6.199891 5.504019 4.107970 2.778408 2.133367 2.115490 1.085346 2.770414 4.160523 3.527725 4.117119 5.166824 5.137254 7.409569 3.809791 5.550785 4.588388 5.777270 5.924399 6.932104 6.992680 4.498547 3.070017 0.000000 4.858046 5.905002 8.234894 4.616646 7.577243 4.524198 6.477337 6.360430 6.577057 7.020277 6.803357 6.226940 7.442925 7.338017 7.301552 5.452572 2.164668 4.151454 2.773286 2.771494 1.083139 3.395620 5.364809 2.128920 3.871948 3.376363 9.380528 4.170919 7.608052 6.552167 7.375053 7.008493 8.081897 7.911482 5.764332 3.831976 2.139557 0.000000 4.866165 7.204950 9.141312 6.294900 7.540910 6.192737 8.779494 8.408744 8.456067 9.817412 9.159389 7.511141 10.473663 10.166151 7.949434 6.500557 2.155078 5.010045 2.667077 4.012851 3.392031 1.084958 5.056704 3.865069 2.138191 3.376514 9.840077 5.371857 9.185660 8.723762 10.258673 9.107247 11.352281 10.842450 6.043387 2.340550 4.660355 4.300658 0.000000 9.561582 2.750680 3.873223 4.028216 2.443778 2.863951 4.688015 4.374622 4.085467 6.053637 5.579522 3.201593 6.973920 6.770209 2.869719 3.068812 5.077276 2.146511 3.670001 3.238096 6.006577 5.808716 1.093289 7.326552 7.168453 7.823585 4.369215 4.439757 4.364461 4.810874 6.555509 5.747076 8.010943 7.692241 2.683812 3.282281 4.102510 5.881791 5.500715 0.000000 9.980272 2.470857 4.504200 5.291627 3.738260 2.713437 4.926577 5.109011 3.845245 6.167113 6.455539 4.310383 7.322137 7.445391 3.936075 4.475965 5.430681 2.135097 3.976318 3.389022 6.333115 6.211164 1.091536 7.684929 7.588426 8.225988 4.803281 5.787619 4.069339 4.256658 6.383972 6.867193 8.266955 8.462615 4.333318 3.645805 4.198741 6.149738 5.906846 1.751441 0.000000 8.574073 3.694950 5.566941 4.998934 4.190985 3.344467 5.891867 5.767904 5.120399 7.153087 6.955526 4.755363 8.142404 8.054023 4.627623 4.393121 4.108941 2.161591 2.722157 2.738919 5.245342 4.653085 1.088809 6.509411 6.043772 6.838324 5.994677 5.042820 5.540015 5.554111 7.507852 7.163047 9.119566 8.979155 3.984357 2.061204 3.793405 5.335245 4.223297 1.777729 1.773198 0.000000 2.861851 8.357754 10.573682 6.515861 9.776319 6.979329 8.791234 8.579725 9.002350 9.208392 8.803589 8.448464 9.436748 9.237097 9.572382 7.519803 3.418804 6.535668 4.677275 5.102249 2.151595 3.862696 7.617217 1.082586 3.398594 2.149763 11.738462 5.722152 10.045138 8.942288 9.565187 8.866449 9.958466 9.620975 7.736092 5.556131 4.590085 2.455703 4.947598 8.106826 8.445615 7.396042 0.000000 2.865628 9.331916 11.303672 7.800075 9.759811 8.169653 10.608438 10.197093 10.462536 11.488753 10.732517 9.442689 11.975437 11.613525 10.085234 8.318430 3.423702 7.123388 4.627918 5.879976 3.871457 2.156089 7.417787 3.400630 1.082454 2.148538 12.120170 6.652679 11.296371 10.644465 11.935267 10.606706 12.757908 12.146769 7.955259 4.670921 6.188359 4.954331 2.470150 7.848500 8.285152 6.655106 4.289139 0.000000 14.424296 4.462965 2.021080 6.723715 3.696110 5.774835 4.537518 4.582608 4.187512 5.391327 5.473331 4.363554 6.157978 6.195316 3.239750 5.562596 10.019495 6.343627 8.650690 7.714234 10.581995 10.975593 5.932213 11.930878 12.287288 12.715306 1.088346 7.914166 3.261637 5.039756 5.750370 5.872520 6.974434 7.031309 5.779836 8.523054 8.064450 10.070798 10.785296 5.312718 5.542779 6.883001 12.459514 13.054659 0.000000 13.908362 4.838384 2.088515 6.231188 2.617048 5.974948 5.182335 4.764076 4.984237 6.266218 5.586392 4.036001 6.901840 6.601304 2.660921 4.949413 9.581110 6.237051 8.245985 7.525102 10.274556 10.380999 5.593004 11.580888 11.679667 12.221888 1.091221 7.227993 4.311251 5.991942 6.839581 5.675063 7.840504 7.360453 4.874488 7.973687 8.027410 9.907836 10.092461 4.730356 5.423609 6.400090 12.195197 12.357122 1.791774 0.000000 13.322971 3.693189 2.085874 6.230273 2.646717 4.957439 4.706081 4.686090 4.010711 5.858986 5.835262 4.013949 6.804989 6.794956 2.661678 4.967270 8.830854 5.215944 7.409480 6.625240 9.569961 9.667215 4.490057 10.930724 11.020358 11.586559 1.091802 7.224633 3.273279 4.890331 6.224799 6.170904 7.737723 7.720627 4.936398 7.127146 7.170430 9.196590 9.363101 3.872046 4.048725 5.338283 11.574206 11.719597 1.793634 1.777011 0.000000 7.817672 5.913001 6.107130 2.090354 4.859687 5.299700 5.962067 4.815839 6.585189 6.915356 4.858657 3.959954 6.952390 6.007752 4.868701 2.648207 4.928972 4.911305 4.613336 4.624785 5.199824 5.529390 5.290324 5.989570 6.282956 6.482176 7.187692 1.094768 7.222499 7.322272 7.837251 4.262422 7.892900 6.355286 2.464217 4.811743 4.827964 5.144524 5.724198 4.765249 6.298958 5.479930 6.493279 6.965929 8.069355 7.166841 7.380934 0.000000 6.878696 5.914329 6.721117 2.027030 5.895568 5.004280 5.694612 4.769355 6.424705 6.398363 4.682823 4.385543 6.348980 5.539900 5.620226 3.234126 4.327828 4.799060 4.304516 4.165277 4.127343 5.178529 5.640263 4.832439 5.765152 5.603421 7.972358 1.088355 7.260696 6.945931 7.241468 4.304657 7.164801 5.842509 3.538685 4.885289 3.978655 3.865351 5.694401 5.407062 6.625402 5.879073 5.121313 6.612633 8.741917 8.159392 8.157568 1.783215 0.000000 6.722036 5.004854 6.101954 2.085772 4.881417 4.100720 5.535950 4.726744 5.865562 6.528746 5.132212 3.932991 6.837625 6.205491 4.868631 2.683673 3.233966 3.512214 2.856040 2.927189 3.603156 4.037669 4.102970 4.601676 4.955658 5.185603 7.185804 1.093107 6.640409 6.431416 7.285021 4.898135 7.770874 6.756276 2.597790 3.222699 3.186077 3.571744 4.319154 3.915988 5.156330 4.191396 5.224890 5.768138 8.065274 7.386118 7.161701 1.795141 1.781034 0.000000 C22H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.7702,1.0004,.2509;-2.3121,-1.0054,-1.6148;-4.5761,-1.2138,.5348;-.5655,.9445,1.7064;-2.9669,-2.3988,1.5718;-1.0357,-.4531,-1.6331;-3.3716,1.1774,-1.0257;-3.0916,1.1289,.3534;-3.2823,-.0132,-1.9598;-3.8101,2.3806,-1.5864;-3.2572,2.2941,1.1144;-2.5869,-.086,1.0493;-3.9875,3.5252,-.8157;-3.7059,3.4813,.547;-3.3521,-1.3473,1.0958;-1.3932,-.1092,1.6763;3.6002,-.724,-.4297;-.146,-1.2955,-1.2211;2.2788,-1.3255,-.6179;1.1877,-.7186,-1.1223;3.8828,.6275,-.7009;4.6477,-1.5213,.0618;-.471,-2.7093,-.8252;5.1502,1.1553,-.4973;5.9229,-1.0069,.2714;6.1656,.3327,-.0111;-5.3755,-2.4073,.4966;.7194,.7165,2.3007;-4.2234,-.5674,-1.9451;-3.0918,.3343,-2.9802;-4.0084,2.4224,-2.6531;-3.0297,2.2554,2.1731;-4.3303,4.4438,-1.2784;-3.8298,4.3644,1.1636;-1.0627,-1.0145,2.1797;2.2018,-2.3591,-.2935;1.2348,.3142,-1.4525;3.1048,1.2824,-1.0736;4.4609,-2.5671,.282;-1.0349,-2.7245,.1113;-1.1121,-3.165,-1.5821;.4253,-3.317,-.7117;5.3547,2.1968,-.7102;6.7191,-1.6356,.6488;-6.3118,-2.115,.025;-5.5548,-2.7829,1.5053;-4.8746,-3.1823,-.0871;.614,.3734,3.335;1.2342,1.6753,2.2861;1.2884,-.0113,1.7164; 0.3146406 0.0718961 0.0668174 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= 756 RedAO= T EigKep= 1.02D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.95D-07 NBFU= 751 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= 766 765 765 765 766 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.76114418656 -1667.76114418626 0.000000000293 -1667.76114419 2 1.661683196562e+03 -9.283012305435e+03 3.266497372153e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.6693 337.90 0.0430 0.000 104 106 0.64716 105 106 0.27301 -1667.62630110 2 Singlet-A 3.8801 319.54 0.7737 0.000 104 106 -0.27406 105 106 0.62912 105 107 -0.11153 3 Singlet-A 4.2118 294.37 0.0248 0.000 99 106 0.11128 103 106 0.68408 4 Singlet-A 4.2950 288.67 0.0424 0.000 105 107 0.68129 5 Singlet-A 4.3813 282.99 0.0688 0.000 100 106 -0.30339 105 108 0.61336 6 Singlet-A 4.5171 274.48 0.0037 0.000 102 106 0.67917 103 106 -0.10804 7 Singlet-A 4.6080 269.06 0.1583 0.000 102 107 0.23330 103 107 0.14800 104 107 0.61541 8 Singlet-A 4.7451 261.29 0.0129 0.000 98 106 0.20620 99 106 0.61406 101 106 -0.16825 102 106 -0.13074 103 106 -0.10879 9 Singlet-A 4.8375 256.30 0.0139 0.000 103 107 0.57335 103 109 0.11275 104 107 -0.10575 104 109 0.21788 104 110 -0.23045 10 Singlet-A 4.8702 254.57 0.0117 0.000 99 106 0.15783 101 106 0.56121 104 108 0.15380 105 109 0.24957 105 112 0.19793 PT70417.500S 2022-04-30T07:00:21.000 -101.56097 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-0.01336 -0.00777 -0.00536 0.00342 0.00562 0.00711 0.01122 0.01447 0.01917 0.02153 0.02936 0.03372 0.03470 0.03767 0.03948 0.04315 0.04660 0.04879 0.05253 0.05637 0.05796 0.05946 0.06568 0.06713 0.06812 0.07558 0.07684 0.07748 0.08071 0.08566 0.08582 0.08730 0.09018 0.09297 0.09788 0.10055 0.10576 0.10750 0.11221 0.11617 0.11842 0.11948 0.12319 0.12362 0.12490 0.12966 0.13142 0.13594 0.13891 0.14040 0.14167 0.14401 0.14603 0.14879 0.15032 0.15288 0.15875 0.16085 0.16172 0.16297 0.16419 0.16702 0.16973 0.17078 0.17382 0.17592 0.17941 0.18206 0.18464 0.18704 0.18788 0.19043 0.19168 0.19511 0.19747 0.20122 0.20235 0.20344 0.20534 0.20802 0.20928 0.21082 0.21293 0.21674 0.21859 0.22092 0.22225 0.22395 0.22574 0.22759 0.23003 0.23169 0.23257 0.23862 0.24039 0.24279 0.24300 0.24798 0.25229 0.25608 0.25782 0.25937 0.26060 0.26590 0.26676 0.27052 0.27598 0.27716 0.28069 0.28252 0.28521 0.28524 0.29544 0.29674 0.29754 0.30117 0.30207 0.30343 0.30928 0.31304 0.31718 0.31940 0.32279 0.32703 0.32892 0.33496 0.33535 0.34061 0.34269 0.34526 0.35044 0.35299 0.35725 0.36081 0.36491 0.36834 0.36899 0.37626 0.37907 0.38425 0.38618 0.39373 0.39680 0.40072 0.40398 0.40750 0.41124 0.41554 0.42086 0.43037 0.44403 0.44810 0.44922 0.45226 0.45565 0.46047 0.46286 0.46299 0.46954 0.47561 0.48027 0.48426 0.49328 0.49741 0.50386 0.50550 0.51500 0.51821 0.52721 0.53247 0.53620 0.54194 0.54540 0.54939 0.55167 0.55266 0.55566 0.56104 0.56478 0.57248 0.57403 0.57780 0.58096 0.58317 0.58714 0.58996 0.59435 0.59865 0.60462 0.61210 0.61858 0.61980 0.63315 0.63544 0.64114 0.64481 0.64995 0.65686 0.65809 0.66060 0.66474 0.66760 0.66774 0.67398 0.67687 0.68210 0.68706 0.69123 0.69638 0.70252 0.70552 0.70938 0.71473 0.71983 0.72091 0.72362 0.72578 0.73136 0.73580 0.73757 0.74303 0.74595 0.74976 0.75783 0.76325 0.76392 0.76737 0.76937 0.77387 0.78185 0.78741 0.79060 0.79495 0.80279 0.80398 0.81601 0.82553 0.82777 0.83399 0.83660 0.84061 0.84313 0.84861 0.85007 0.85591 0.86121 0.86510 0.86822 0.87651 0.88331 0.88702 0.89622 0.90961 0.90998 0.91957 0.92584 0.92968 0.93712 0.94232 0.94561 0.95486 0.96023 0.96446 0.97116 0.97731 0.98992 0.99736 1.00321 1.00705 1.01688 1.02028 1.02957 1.03399 1.04050 1.04477 1.05670 1.06230 1.06746 1.06944 1.07593 1.07761 1.08282 1.08674 1.09487 1.09852 1.10371 1.11038 1.11657 1.12426 1.12986 1.13841 1.15834 1.16416 1.16791 1.17860 1.17958 1.18825 1.20780 1.21557 1.22333 1.23317 1.23684 1.24686 1.25320 1.27485 1.28476 1.28796 1.29585 1.31240 1.31283 1.32470 1.33255 1.33688 1.34841 1.37382 1.38097 1.38636 1.39109 1.41667 1.42070 1.43048 1.43502 1.44133 1.45398 1.45684 1.46960 1.47588 1.47800 1.48198 1.48503 1.49377 1.50032 1.50647 1.51859 1.53101 1.53432 1.53855 1.53990 1.54564 1.55064 1.55319 1.56206 1.56616 1.57152 1.57900 1.58273 1.58388 1.59255 1.60405 1.60825 1.61383 1.61639 1.61926 1.63407 1.64160 1.64922 1.65202 1.65712 1.66736 1.67616 1.67917 1.69678 1.70401 1.70489 1.70914 1.71255 1.72279 1.72725 1.72926 1.73718 1.74537 1.74865 1.75450 1.75838 1.76268 1.78018 1.78258 1.79171 1.79633 1.79824 1.81315 1.83062 1.83371 1.84020 1.84269 1.85673 1.85928 1.86483 1.87557 1.88027 1.89014 1.89807 1.90648 1.91255 1.91436 1.92249 1.92951 1.93420 1.94943 1.95026 1.95901 1.96164 1.96650 1.97019 1.97707 1.98096 1.98911 1.99843 2.00919 2.02270 2.03650 2.04704 2.05083 2.05371 2.05805 2.06450 2.07222 2.07659 2.08329 2.08841 2.10200 2.10871 2.11982 2.13595 2.13991 2.15266 2.16486 2.16819 2.18218 2.18779 2.20225 2.21536 2.22512 2.22888 2.24976 2.25090 2.26088 2.26447 2.28142 2.30593 2.31036 2.32625 2.34173 2.34919 2.37133 2.38901 2.39317 2.39599 2.40433 2.41217 2.42279 2.43181 2.43976 2.44173 2.45848 2.47077 2.48488 2.49080 2.50428 2.51722 2.52162 2.52952 2.53813 2.54251 2.54662 2.55280 2.56132 2.57835 2.58728 2.59823 2.60753 2.61799 2.62073 2.63210 2.64376 2.64801 2.65414 2.65658 2.67063 2.68065 2.69383 2.69973 2.70455 2.70591 2.71472 2.72557 2.72770 2.74353 2.74759 2.74986 2.75455 2.75846 2.76751 2.77475 2.78333 2.78547 2.79132 2.79845 2.80461 2.81225 2.81393 2.82715 2.83701 2.84408 2.84730 2.84839 2.87358 2.87493 2.88214 2.88602 2.90404 2.90846 2.91337 2.92228 2.93144 2.94034 2.95259 2.96469 2.98702 2.99011 3.00918 3.01804 3.03762 3.04090 3.05311 3.05624 3.06415 3.08105 3.08961 3.10279 3.12051 3.12824 3.13396 3.14097 3.16540 3.18394 3.19429 3.19766 3.21907 3.22372 3.23139 3.25130 3.25804 3.27691 3.28133 3.32642 3.33601 3.36277 3.38370 3.38860 3.40956 3.42896 3.43545 3.44496 3.46490 3.49248 3.54608 3.56166 3.58717 3.59226 3.60067 3.61161 3.62889 3.65460 3.68098 3.77266 3.78518 3.79239 3.79646 3.80874 3.81444 3.84957 3.86268 3.86900 3.88704 3.93081 3.99135 4.01083 4.02658 4.04481 4.04991 4.07120 4.08927 4.10536 4.13418 4.13712 4.15410 4.16024 4.20932 4.30325 4.33586 4.37123 4.41869 4.44125 4.58059 4.80664 4.82565 4.86323 5.08315 5.09345 5.12326 5.20359 5.25877 5.41474 5.44796 5.52680 5.65987 5.79608 5.80420 5.90891 9.77577 23.54229 23.64046 23.77539 23.80778 23.86998 23.88913 23.91428 23.92025 23.92450 23.93388 23.93654 23.97788 23.99281 24.01554 24.02626 24.06549 24.08893 24.10347 24.15990 24.19112 24.21301 24.22596 25.82415 26.12372 26.59773 35.59919 49.92079 49.95173 49.97644 50.06607 215.76668 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.405526 0.203215 -0.048755 0.019619 -0.228129 -0.290876 0.485616 -0.059192 -0.461726 -0.069645 0.105728 0.230024 -0.078325 -0.441069 -0.457487 -0.504042 1.315858 -0.034522 -0.048470 -0.462822 -0.833770 -0.335321 -0.663087 -0.833091 -0.545450 0.795520 -0.180928 -0.238118 0.193303 0.150969 0.113588 0.115229 0.122618 0.123159 0.151327 0.106469 0.127453 0.130509 0.125407 0.214012 0.177098 0.136882 0.147673 0.148442 0.153178 0.162725 0.165016 0.146844 0.159598 0.182220 -0.00000 -0.3934 -0.3688 0.3061 0.6201 -176.4862 -165.0583 -169.3785 -4.5063 8.8610 1.7644 -6.1785 5.2494 0.9291 -4.5063 8.8610 1.7644 -204.7018 4.9145 19.3528 -1.7290 -66.7718 -16.2911 -24.8876 15.9767 -10.6168 -16.9227 -17185.1999 -2974.0362 -1562.9276 141.3178 151.5679 -11.8408 42.8800 66.0549 5.8715 -3010.1901 -3034.1281 -790.1661 -73.9033 47.5331 -2.2157 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-04-30T00:00:00.000 0 Electronic spectrum enoxystrobinCONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.7611442 RMSD=4.925e-10 PG=C01 [X(C22H22Cl1N1O4)] 0 7.1765877445 1.7624191136 2.4030863912 0 -2.1567578294 0.3921453399 -2.0878619987 0 -4.0951447057 -2.0165196506 -1.6072051092 0 -0.6999957546 -1.2088552946 1.5450715057 0 -2.1500055772 -3.1347264611 -1.7942990173 0 -1.0747300487 0.9236758906 -1.3941646955 0 -3.6936070398 0.6845195512 -0.141945269 0 -3.2934210602 -0.469639903 0.5582351954 0 -3.3777470894 0.9539561113 -1.5999518863 0 -4.4768941123 1.6383339818 0.5147785764 0 -3.6908844223 -0.6171741541 1.8940755108 0 -2.4318764354 -1.5319229952 -0.028588015 0 -4.8795163892 1.4703427679 1.8358319694 0 -4.4802863538 0.3327732621 2.5320817285 0 -2.8351199311 -2.3137660695 -1.2137519432 0 -1.2241213505 -1.8408241948 0.4856798585 0 3.5572977246 0.7011262914 -0.1659728867 0 0.0356382961 0.3574139881 -1.7366816421 0 2.4270275864 0.3155027974 -1.0129182376 0 1.1764477965 0.8110512711 -0.9529564431 0 3.4537045538 1.6206321528 0.8940972861 0 4.8144118744 0.1193564743 -0.4014865842 0 0.1253814586 -0.7071258523 -2.7949545815 0 4.5524994582 1.9477042179 1.6764307397 0 5.9247790708 0.4366255341 0.3739555241 0 5.7849712967 1.3522285915 1.410935908 0 -4.5562528809 -2.7007639134 -2.7837582922 0 0.646004858 -1.5663859327 1.8864426519 0 -4.1371671495 0.4927058981 -2.2351905153 0 -3.3726983225 2.0335359483 -1.7809595958 0 -4.7700242298 2.5367401078 -0.019819285 0 -3.3711183112 -1.5013440568 2.4326714425 0 -5.4881916896 2.2267090179 2.3184202226 0 -4.7765351489 0.1869222396 3.5647190578 0 -0.6272246166 -2.6285423939 0.0323310355 0 2.6500914301 -0.4602932404 -1.7393833012 0 0.9243060688 1.5854719101 -0.2355492417 0 2.502896174 2.0885229466 1.1182219972 0 4.9261965546 -0.5946199581 -1.2107300173 0 -0.3325316692 -1.6356367582 -2.4435816699 0 -0.4373672842 -0.3968777732 -3.677287388 0 1.1553372475 -0.905773857 -3.0869066104 0 4.4595109598 2.6570197388 2.4889683055 0 6.8866190658 -0.0194834869 0.177650836 0 -5.5732832994 -2.3484224688 -2.945006079 0 -4.5442504674 -3.7810639213 -2.6302305988 0 -3.9228214237 -2.4565626156 -3.6388387582 0 0.7227915657 -2.6385877333 2.0938163144 0 0.8900775965 -1.0034638585 2.7853666467 0 1.3325942123 -1.2858719116 1.0834542843 Gaussian 16 30-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.1766,1.7624,2.4031;-2.1568,.3921,-2.0879;-4.0951,-2.0165,-1.6072;-.7,-1.2089,1.5451;-2.15,-3.1347,-1.7943;-1.0747,.9237,-1.3942;-3.6936,.6845,-.1419;-3.2934,-.4696,.5582;-3.3777,.954,-1.6;-4.4769,1.6383,.5148;-3.6909,-.6172,1.8941;-2.4319,-1.5319,-.0286;-4.8795,1.4703,1.8358;-4.4803,.3328,2.5321;-2.8351,-2.3138,-1.2138;-1.2241,-1.8408,.4857;3.5573,.7011,-.166;.0356,.3574,-1.7367;2.427,.3155,-1.0129;1.1764,.8111,-.953;3.4537,1.6206,.8941;4.8144,.1194,-.4015;.1254,-.7071,-2.795;4.5525,1.9477,1.6764;5.9248,.4366,.374;5.785,1.3522,1.4109;-4.5563,-2.7008,-2.7838;.646,-1.5664,1.8864;-4.1372,.4927,-2.2352;-3.3727,2.0335,-1.781;-4.77,2.5367,-.0198;-3.3711,-1.5013,2.4327;-5.4882,2.2267,2.3184;-4.7765,.1869,3.5647;-.6272,-2.6285,.0323;2.6501,-.4603,-1.7394;.9243,1.5855,-.2355;2.5029,2.0885,1.1182;4.9262,-.5946,-1.2107;-.3325,-1.6356,-2.4436;-.4374,-.3969,-3.6773;1.1553,-.9058,-3.0869;4.4595,2.657,2.489;6.8866,-.0195,.1777;-5.5733,-2.3484,-2.945;-4.5442,-3.7811,-2.6302;-3.9228,-2.4566,-3.6388;.7228,-2.6386,2.0938;.8901,-1.0035,2.7854;1.3326,-1.2859,1.0835; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/gas/CO #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 enoxystrobin CONF36 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 42 43 44 45 46 47 48 49 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1466 A 1298 A 1298 1883 1466 105 105 2687.1291296189 50 50 50 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 -0.0585370851 0.000000 10.447852 0.000000 12.546504 3.128904 0.000000 8.461987 4.228896 4.702787 0.000000 11.339551 3.539075 2.251434 4.118605 0.000000 9.121779 1.390872 4.220550 3.650647 4.217458 0.000000 11.216068 2.496794 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5.865562 6.528746 5.132212 3.932991 6.837625 6.205491 4.868631 2.683673 3.233966 3.512214 2.856040 2.927189 3.603156 4.037669 4.102970 4.601676 4.955658 5.185603 7.185804 1.093107 6.640409 6.431416 7.285021 4.898135 7.770874 6.756276 2.597790 3.222699 3.186077 3.571744 4.319154 3.915988 5.156330 4.191396 5.224890 5.768138 8.065274 7.386118 7.161701 1.795141 1.781034 0.000000 C22H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.7702,1.0004,.2509;-2.3121,-1.0054,-1.6148;-4.5761,-1.2138,.5348;-.5655,.9445,1.7064;-2.9669,-2.3988,1.5718;-1.0357,-.4531,-1.6331;-3.3716,1.1774,-1.0257;-3.0916,1.1289,.3534;-3.2823,-.0132,-1.9598;-3.8101,2.3806,-1.5864;-3.2572,2.2941,1.1144;-2.5869,-.086,1.0493;-3.9875,3.5252,-.8157;-3.7059,3.4813,.547;-3.3521,-1.3473,1.0958;-1.3932,-.1092,1.6763;3.6002,-.724,-.4297;-.146,-1.2955,-1.2211;2.2788,-1.3255,-.6179;1.1877,-.7186,-1.1223;3.8828,.6275,-.7009;4.6477,-1.5213,.0618;-.471,-2.7093,-.8252;5.1502,1.1553,-.4973;5.9229,-1.0069,.2714;6.1656,.3327,-.0111;-5.3755,-2.4073,.4966;.7194,.7165,2.3007;-4.2234,-.5674,-1.9451;-3.0918,.3343,-2.9802;-4.0084,2.4224,-2.6531;-3.0297,2.2554,2.1731;-4.3303,4.4438,-1.2784;-3.8298,4.3644,1.1636;-1.0627,-1.0145,2.1797;2.2018,-2.3591,-.2935;1.2348,.3142,-1.4525;3.1048,1.2824,-1.0736;4.4609,-2.5671,.282;-1.0349,-2.7245,.1113;-1.1121,-3.165,-1.5821;.4253,-3.317,-.7117;5.3547,2.1968,-.7102;6.7191,-1.6356,.6488;-6.3118,-2.115,.025;-5.5548,-2.7829,1.5053;-4.8746,-3.1823,-.0871;.614,.3734,3.335;1.2342,1.6753,2.2861;1.2884,-.0113,1.7164; 0.3146406 0.0718961 0.0668174 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= 1298 RedAO= T EigKep= 1.07D-06 NBF= 1298 NBsUse= 1291 1.00D-06 EigRej= 8.39D-07 NBFU= 1291 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= 1418 1408 1408 1417 1418 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.76731934120 -1667.85115472579 -0.083835384588 -1667.85111468525 0.000040040537 -1667.85152986129 -0.000415176042 -1667.85160696359 -0.000077102291 -1667.85161993806 -0.000012974475 -1667.85162174169 -0.000001803627 -1667.85162189003 -0.000000148348 -1667.85162191230 -0.000000022264 -1667.85162191312 -0.000000000820 -1667.85162191287 0.000000000247 -1667.85162191319 -0.000000000318 -1667.85162191 12 1.661280451089e+03 -9.283062012247e+03 3.266859346712e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3770538503 LenY= 3768387881 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. PT66249.700S 2022-04-30T08:09:27.000 -101.55907 -19.17456 -19.17165 -19.16527 -19.10060 -14.36006 -10.29580 -10.24706 -10.24385 -10.23340 -10.22567 -10.22146 -10.21982 -10.20495 -10.19794 -10.19750 -10.19648 -10.19603 -10.19353 -10.19038 -10.18790 -10.18524 -10.18182 -10.17358 -10.17299 -10.17216 -10.17143 -10.16897 -9.47375 -7.23758 -7.22903 -7.22863 -1.10209 -1.09517 -1.08737 -1.01111 -0.90319 -0.89341 -0.86446 -0.85568 -0.81319 -0.80256 -0.77310 -0.76892 -0.74631 -0.74359 -0.73716 -0.72087 -0.70353 -0.68208 -0.64470 -0.63325 -0.62236 -0.60325 -0.59960 -0.58550 -0.55941 -0.54955 -0.53427 -0.53178 -0.51461 -0.50798 -0.49748 -0.49462 -0.48676 -0.48253 -0.48147 -0.47558 -0.47471 -0.46811 -0.45547 -0.44899 -0.44678 -0.44291 -0.43691 -0.42994 -0.42315 -0.41706 -0.41507 -0.41301 -0.41001 -0.39851 -0.38806 -0.38512 -0.37763 -0.37331 -0.37005 -0.36559 -0.36305 -0.36086 -0.35847 -0.35590 -0.34624 -0.34171 -0.32315 -0.31553 -0.30605 -0.28637 -0.28334 -0.28054 -0.27202 -0.26000 -0.24901 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0.29635 0.29734 0.30044 0.30338 0.30569 0.30782 0.31090 0.31485 0.31636 0.32305 0.32473 0.32705 0.32940 0.33091 0.33192 0.33381 0.33976 0.34297 0.34503 0.34804 0.35190 0.35602 0.35834 0.36085 0.36201 0.36468 0.36625 0.36957 0.37426 0.37913 0.38107 0.38203 0.38408 0.38540 0.38821 0.39141 0.39284 0.39738 0.40255 0.40826 0.41190 0.41422 0.41883 0.41899 0.42215 0.42555 0.42765 0.43050 0.43204 0.43295 0.43657 0.43941 0.44390 0.44476 0.44871 0.45224 0.45617 0.45784 0.46136 0.46180 0.46427 0.47011 0.47310 0.47804 0.47887 0.48280 0.48747 0.48947 0.49396 0.49685 0.49904 0.49986 0.50143 0.50674 0.50939 0.51263 0.51552 0.51669 0.51894 0.52377 0.53160 0.53326 0.53540 0.53880 0.54051 0.54356 0.54956 0.55235 0.55343 0.55732 0.55976 0.56267 0.56396 0.57060 0.57430 0.57694 0.57824 0.58182 0.58435 0.58645 0.58800 0.58922 0.59210 0.59697 0.60007 0.60164 0.60621 0.60909 0.61132 0.61326 0.61391 0.61827 0.62225 0.62496 0.62868 0.62925 0.63276 0.63295 0.63847 0.64228 0.64365 0.64967 0.65058 0.65561 0.65678 0.65953 0.66324 0.66800 0.67328 0.67603 0.67913 0.68337 0.68489 0.69034 0.69087 0.69430 0.69916 0.69974 0.70875 0.71057 0.71234 0.71517 0.72173 0.72500 0.72533 0.72853 0.73417 0.74019 0.74141 0.74463 0.74765 0.75207 0.75409 0.75734 0.75989 0.77130 0.77248 0.77792 0.78001 0.78428 0.78987 0.79052 0.79399 0.79544 0.80374 0.80849 0.81508 0.81652 0.81909 0.82225 0.82493 0.83031 0.83404 0.84016 0.84508 0.84748 0.85290 0.85472 0.85874 0.86298 0.86736 0.86895 0.87629 0.88256 0.88350 0.88827 0.89568 0.89880 0.90244 0.90918 0.91362 0.91791 0.92387 0.93100 0.93673 0.94223 0.94316 0.95066 0.95330 0.95818 0.95979 0.96281 0.96692 0.97317 0.97900 0.98195 0.99367 0.99554 0.99997 1.00447 1.01143 1.01282 1.01496 1.02784 1.03098 1.03292 1.03716 1.04212 1.04670 1.05279 1.05755 1.06163 1.06794 1.06966 1.07378 1.07565 1.08465 1.08524 1.09045 1.09206 1.10057 1.10161 1.10539 1.10697 1.11395 1.12386 1.12552 1.12916 1.13108 1.13388 1.13529 1.13982 1.14438 1.14643 1.14964 1.15336 1.15434 1.15900 1.16090 1.16654 1.16858 1.17085 1.17167 1.17590 1.17845 1.18010 1.18348 1.18549 1.18784 1.19247 1.19567 1.19976 1.20207 1.20490 1.20873 1.21016 1.21499 1.21695 1.22396 1.22598 1.22903 1.23382 1.23713 1.24247 1.24449 1.24785 1.25005 1.25255 1.25563 1.26100 1.26585 1.26999 1.27265 1.27314 1.27843 1.28158 1.28399 1.28860 1.29220 1.29386 1.29898 1.30273 1.30556 1.31035 1.31367 1.31540 1.31986 1.32459 1.32829 1.33253 1.33405 1.33505 1.33943 1.34811 1.35106 1.35344 1.35770 1.36186 1.36618 1.36925 1.37220 1.37736 1.38113 1.38586 1.38848 1.39024 1.39642 1.39846 1.40391 1.40569 1.40849 1.41226 1.41414 1.41939 1.42675 1.43384 1.43530 1.44060 1.44285 1.44758 1.44943 1.45657 1.45784 1.46514 1.47042 1.47455 1.47912 1.48286 1.48353 1.49168 1.49443 1.49729 1.50561 1.50622 1.51115 1.51749 1.52283 1.52622 1.53046 1.53369 1.54225 1.54621 1.55266 1.55583 1.55705 1.56274 1.56643 1.57673 1.58893 1.59213 1.59559 1.60042 1.60204 1.61664 1.62508 1.63105 1.63367 1.64021 1.64475 1.64776 1.64901 1.65952 1.66372 1.67042 1.67424 1.67590 1.68174 1.69347 1.69506 1.70179 1.71165 1.71754 1.72733 1.72925 1.73081 1.74565 1.74925 1.76296 1.76593 1.77779 1.78323 1.78601 1.79152 1.79298 1.80262 1.81740 1.83307 1.83770 1.84248 1.84876 1.86939 1.88124 1.88207 1.89607 1.90286 1.90955 1.91609 1.92506 1.92929 1.93194 1.94054 1.95114 1.95760 1.96085 1.97399 1.97890 1.98028 1.98175 1.98505 1.99157 1.99840 2.00151 2.00720 2.00937 2.01816 2.02446 2.02801 2.03226 2.03690 2.04207 2.05323 2.06138 2.06405 2.07428 2.07584 2.08813 2.09157 2.09617 2.10302 2.10539 2.11557 2.12559 2.13171 2.13965 2.14877 2.15272 2.15731 2.16437 2.17140 2.17712 2.18028 2.18823 2.19654 2.20139 2.20283 2.21235 2.22486 2.22801 2.23389 2.23685 2.24072 2.25104 2.26469 2.26806 2.27273 2.28391 2.28928 2.29742 2.30485 2.31532 2.32300 2.33252 2.34502 2.36147 2.36576 2.36871 2.38568 2.40032 2.40440 2.40701 2.41628 2.42704 2.45289 2.45668 2.46182 2.48064 2.48796 2.50195 2.51122 2.52713 2.53042 2.54870 2.55217 2.55877 2.57146 2.57673 2.58766 2.59783 2.60538 2.61987 2.63212 2.64432 2.65369 2.66006 2.66323 2.68099 2.68759 2.69999 2.70521 2.71705 2.73334 2.75063 2.75490 2.75666 2.76204 2.77344 2.77568 2.78692 2.79213 2.79486 2.80243 2.80579 2.81868 2.82373 2.83315 2.83473 2.83772 2.84526 2.85011 2.85274 2.85608 2.85846 2.86528 2.87014 2.87393 2.88308 2.88492 2.88871 2.89480 2.89604 2.89794 2.90856 2.91127 2.91357 2.91992 2.92926 2.92993 2.93269 2.93685 2.94158 2.95249 2.95637 2.96000 2.96196 2.96701 2.97561 2.98540 2.98701 2.99394 3.00523 3.00772 3.01611 3.02013 3.03242 3.04045 3.04720 3.04925 3.06183 3.06815 3.07239 3.07527 3.08370 3.09305 3.09988 3.10445 3.11512 3.11709 3.12328 3.12601 3.13187 3.14148 3.15101 3.15797 3.16116 3.16362 3.16921 3.17883 3.18365 3.18780 3.20460 3.21003 3.21283 3.22571 3.23092 3.23677 3.24089 3.25378 3.25462 3.25750 3.26423 3.26688 3.27499 3.28208 3.28763 3.29400 3.29771 3.30626 3.30931 3.31590 3.31918 3.32819 3.33067 3.33418 3.33982 3.34390 3.34798 3.35580 3.36396 3.36917 3.37314 3.37596 3.38235 3.38347 3.39682 3.40082 3.40601 3.40741 3.41435 3.42387 3.43063 3.43289 3.44215 3.45564 3.46266 3.47247 3.47749 3.48195 3.49179 3.49523 3.51011 3.51627 3.52435 3.52886 3.53774 3.54243 3.54482 3.55559 3.55976 3.56942 3.57923 3.58446 3.58826 3.59988 3.60583 3.61382 3.61961 3.62211 3.62667 3.63424 3.64588 3.64820 3.64901 3.65389 3.65967 3.66236 3.66327 3.67276 3.68422 3.69402 3.70797 3.71549 3.72598 3.73092 3.73755 3.74191 3.75465 3.75587 3.76863 3.76922 3.77608 3.78725 3.79583 3.79971 3.80831 3.81566 3.82014 3.82928 3.84024 3.85577 3.87330 3.87666 3.88184 3.89524 3.89931 3.91314 3.91868 3.92679 3.93794 3.94455 3.94719 3.95600 3.97369 3.98300 3.99000 3.99973 4.01261 4.02690 4.03985 4.04332 4.06604 4.08489 4.10279 4.11837 4.13180 4.14866 4.15657 4.16301 4.17013 4.17890 4.19254 4.19443 4.19799 4.20890 4.22200 4.22729 4.23364 4.23717 4.24524 4.25171 4.25923 4.26499 4.26928 4.27133 4.27936 4.28428 4.28786 4.29692 4.30937 4.31441 4.31885 4.32639 4.33238 4.33773 4.34255 4.34658 4.35181 4.35467 4.36388 4.37397 4.38526 4.38954 4.39859 4.39925 4.40158 4.40572 4.42270 4.42916 4.42942 4.43312 4.44133 4.45190 4.46767 4.47261 4.47477 4.48092 4.48326 4.48901 4.49431 4.49862 4.50569 4.51183 4.51577 4.52174 4.52475 4.53745 4.54089 4.54278 4.54749 4.55951 4.56774 4.58951 4.59787 4.60328 4.60794 4.62526 4.63386 4.64306 4.65232 4.66421 4.68003 4.68675 4.69519 4.70361 4.72266 4.73330 4.73933 4.75440 4.76762 4.79524 4.79653 4.81820 4.82218 4.82573 4.83972 4.85241 4.89623 4.91704 4.92462 4.94132 4.95981 4.97633 5.00376 5.06602 5.07144 5.08767 5.09193 5.11782 5.12367 5.14835 5.15222 5.15360 5.17929 5.19805 5.22137 5.22734 5.24722 5.26623 5.30496 5.31532 5.32310 5.34690 5.35790 5.36917 5.38754 5.40704 5.41653 5.43685 5.46519 5.47274 5.48378 5.51528 5.53085 5.56171 5.57420 5.59216 5.61338 5.61841 5.64661 5.67386 5.68856 5.69337 5.70300 5.73179 5.75434 5.75994 5.78796 5.79255 5.81348 5.82988 5.84723 5.85160 5.85530 5.85684 5.86780 5.87265 5.88459 5.90879 5.91859 5.93831 5.94069 5.94687 5.96271 5.96571 5.97331 5.99478 6.01704 6.02978 6.07352 6.11230 6.13272 6.16291 6.21593 6.24362 6.27982 6.36210 6.36963 6.41563 6.43924 6.49044 6.53241 6.56489 6.59073 6.63007 6.87365 6.98852 7.01895 7.03958 7.06718 7.09222 7.10620 7.11775 7.13181 7.14206 7.14699 7.16889 7.17469 7.18386 7.18939 7.22405 7.23193 7.24293 7.26266 7.26569 7.27588 7.28099 7.28623 7.30396 7.31107 7.32246 7.33301 7.33745 7.34126 7.34797 7.36635 7.36893 7.38005 7.39559 7.40642 7.41560 7.41951 7.42259 7.42669 7.43911 7.45343 7.46273 7.47680 7.48425 7.48812 7.49275 7.51210 7.53919 7.54266 7.55879 7.58139 7.58592 7.61093 7.63101 7.64371 7.65217 7.67828 7.68835 7.69490 7.71981 7.74233 7.75227 7.78970 7.80224 7.81365 7.83203 7.84370 7.86257 7.87967 7.88386 7.88717 7.90949 7.93541 7.94322 7.94761 7.95396 7.95903 7.96164 7.97752 7.98065 7.99380 8.00346 8.02273 8.02961 8.04839 8.06663 8.10144 8.10831 8.15627 8.16469 8.20113 8.20552 8.24378 8.26035 8.26580 8.29053 8.32171 8.33335 8.33841 8.37450 8.39058 8.41891 8.43526 8.45557 8.50872 8.51124 8.54161 8.57746 8.65540 8.67401 8.74926 8.95084 9.35896 9.40408 10.03110 10.35494 10.49582 10.66314 11.10064 11.29472 14.42209 14.44740 14.47077 14.48935 14.50184 14.51845 14.53286 14.53849 14.55618 14.56970 14.59133 14.71537 14.81650 14.93766 14.96493 14.99706 15.09267 15.09552 15.20167 15.26285 23.99186 24.05162 24.29491 24.33034 24.42361 24.44998 24.51444 24.54302 24.91891 24.97427 24.98523 24.99578 25.13003 25.16593 25.31993 25.36196 25.40547 25.41873 25.69085 25.70120 25.79750 25.79922 26.03485 27.10515 28.11246 36.25701 50.23628 50.26948 50.31142 50.52440 216.03694 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.273978 -0.196232 -0.500219 -0.483311 -0.735975 -0.593171 0.391689 0.584348 0.348774 -0.529317 -0.304057 0.191380 -0.436353 -0.240267 0.185762 0.200837 0.892911 0.106305 -0.061872 -0.105919 -0.553933 -0.295003 -0.412752 -0.773405 -0.650232 1.111241 -0.089243 -0.211999 0.165658 0.124922 0.123060 0.129086 0.131598 0.131248 0.206836 0.120074 0.138416 0.145829 0.133669 0.238788 0.163905 0.146419 0.147450 0.146403 0.146000 0.152232 0.172039 0.151262 0.154375 0.264719 -0.00000 -0.4029 -0.3046 0.2623 0.5692 -176.2363 -165.1570 -169.1585 -4.6435 8.4832 1.9797 -6.0524 5.0269 1.0254 -4.6435 8.4832 1.9797 -203.0854 4.1101 19.0896 -0.3559 -65.0410 -16.3717 -23.3996 15.2295 -10.5400 -16.8321 -17154.0497 -2979.8962 -1562.2627 131.8813 140.8891 -6.4244 42.7004 62.3930 6.3189 -3020.4151 -3027.3248 -789.5516 -68.8066 46.7240 -0.4739 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-04-30T00:00:00.000 0 Single Point enoxystrobin CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.8516219 RMSD=7.207e-09 Dipole=-0.1123624,-0.1768226,-0.0790623 Quadrupole=-1.1971865,-2.8470672,4.0442537,-7.4760401,-1.1849524,-1.0097181 PG=C01 [X(C22H22Cl1N1O4)] 0 7.1765877445 1.7624191136 2.4030863912 0 -2.1567578294 0.3921453399 -2.0878619987 0 -4.0951447057 -2.0165196506 -1.6072051092 0 -0.6999957546 -1.2088552946 1.5450715057 0 -2.1500055772 -3.1347264611 -1.7942990173 0 -1.0747300487 0.9236758906 -1.3941646955 0 -3.6936070398 0.6845195512 -0.141945269 0 -3.2934210602 -0.469639903 0.5582351954 0 -3.3777470894 0.9539561113 -1.5999518863 0 -4.4768941123 1.6383339818 0.5147785764 0 -3.6908844223 -0.6171741541 1.8940755108 0 -2.4318764354 -1.5319229952 -0.028588015 0 -4.8795163892 1.4703427679 1.8358319694 0 -4.4802863538 0.3327732621 2.5320817285 0 -2.8351199311 -2.3137660695 -1.2137519432 0 -1.2241213505 -1.8408241948 0.4856798585 0 3.5572977246 0.7011262914 -0.1659728867 0 0.0356382961 0.3574139881 -1.7366816421 0 2.4270275864 0.3155027974 -1.0129182376 0 1.1764477965 0.8110512711 -0.9529564431 0 3.4537045538 1.6206321528 0.8940972861 0 4.8144118744 0.1193564743 -0.4014865842 0 0.1253814586 -0.7071258523 -2.7949545815 0 4.5524994582 1.9477042179 1.6764307397 0 5.9247790708 0.4366255341 0.3739555241 0 5.7849712967 1.3522285915 1.410935908 0 -4.5562528809 -2.7007639134 -2.7837582922 0 0.646004858 -1.5663859327 1.8864426519 0 -4.1371671495 0.4927058981 -2.2351905153 0 -3.3726983225 2.0335359483 -1.7809595958 0 -4.7700242298 2.5367401078 -0.019819285 0 -3.3711183112 -1.5013440568 2.4326714425 0 -5.4881916896 2.2267090179 2.3184202226 0 -4.7765351489 0.1869222396 3.5647190578 0 -0.6272246166 -2.6285423939 0.0323310355 0 2.6500914301 -0.4602932404 -1.7393833012 0 0.9243060688 1.5854719101 -0.2355492417 0 2.502896174 2.0885229466 1.1182219972 0 4.9261965546 -0.5946199581 -1.2107300173 0 -0.3325316692 -1.6356367582 -2.4435816699 0 -0.4373672842 -0.3968777732 -3.677287388 0 1.1553372475 -0.905773857 -3.0869066104 0 4.4595109598 2.6570197388 2.4889683055 0 6.8866190658 -0.0194834869 0.177650836 0 -5.5732832994 -2.3484224688 -2.945006079 0 -4.5442504674 -3.7810639213 -2.6302305988 0 -3.9228214237 -2.4565626156 -3.6388387582 0 0.7227915657 -2.6385877333 2.0938163144 0 0.8900775965 -1.0034638585 2.7853666467 0 1.3325942123 -1.2858719116 1.0834542843