Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization bitertanol_RS CONF11 gas EM64L-G16RevC.01 2-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 90 90 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C20H23N3O2)] C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 314.2328999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0032,2.3399,.7192;1.0808,.5235,.9683;2.1936,-1.1198,-.2389;2.0965,-1.6441,-1.4652;2.5054,-3.2503,.043;4.5555,.9518,-.4355;3.3253,.9936,.5;2.0504,.2993,-.0193;5.1596,-.4542,-.5159;4.2074,1.4397,-1.8437;5.6243,1.8738,.1676;-.2455,.4062,.6734;2.435,-2.0949,.6509;-.7502,-.0575,-.5338;-1.1188,.7895,1.6856;2.2943,-2.9216,-1.2486;-3.0167,.2612,.2816;-2.1248,-.1205,-.7142;-2.4833,.7171,1.4875;-4.4747,.1809,.0747;-5.0474,-.9277,-.5476;-5.3142,1.2106,.4981;-6.4172,-1.0042,-.7419;-6.6844,1.1341,.3064;-7.2416,.0263,-.315;3.6136,.4977,1.4441;1.7578,.7329,-.9801;5.331,-.8824,.4741;4.5582,-1.1531,-1.0931;6.1307,-.4014,-1.0111;5.1151,1.5226,-2.4437;3.7371,2.4231,-1.8268;3.5461,.7472,-2.3679;6.5404,1.8033,-.4211;5.8721,1.5818,1.191;5.3163,2.9169,.1826;2.2647,2.3845,1.3322;2.5396,-1.9232,1.7107;-.1078,-.3833,-1.3402;-.7202,1.1365,2.6302;2.28,-3.6436,-2.0496;-2.5042,-.4623,-1.6688;-3.1473,.999,2.2948;-4.4162,-1.7506,-.8592;-4.8873,2.0921,.9603;-6.8427,-1.877,-1.2195;-7.3181,1.9472,.6354;-8.3114,-.0338,-.4651; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2500189/Gau-31155.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2500189/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/gas/CONF11/opt-b3l #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 bitertanol_RS CONF11 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4016 0.9609 1.4021 1.3637 1.3372 1.4431 1.3419 1.3107 1.3075 1.3494 1.5461 1.5324 1.5304 1.5349 1.5418 1.1046 1.0939 1.0921 1.0878 1.0914 1.0912 1.0902 1.0916 1.0913 1.0927 1.0878 1.3882 1.3908 1.0787 1.3878 1.0812 1.3807 1.0824 1.0785 1.3902 1.3953 1.4748 1.0826 1.0827 1.3943 1.3943 1.3856 1.0829 1.3857 1.083 1.387 1.0821 1.387 1.0821 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.7231 120.4284 121.1902 109.6454 129.1635 102.6865 102.7824 111.7264 111.5428 107.4612 109.503 107.2926 109.1749 107.6615 107.1677 110.9493 116.23 107.2976 107.5543 109.4503 105.2228 111.7334 114.3291 106.4236 109.7896 111.9637 113.5411 109.2785 108.411 106.8953 106.3983 109.936 111.8005 112.1722 107.3902 106.7448 108.5586 109.495 111.4343 112.5988 107.316 107.8845 107.9111 124.7802 115.4436 119.7762 110.0969 123.5891 126.3101 119.2301 122.2181 118.5485 120.1171 119.4872 120.3938 114.7876 121.8484 123.3627 117.6158 121.2546 121.1289 121.9996 118.424 119.5677 121.2596 119.0471 119.6781 120.7916 120.8256 118.3827 120.8322 119.5482 119.5998 120.8357 119.5616 119.5847 120.2256 119.6824 120.0889 120.2197 119.7075 120.0704 119.504 120.2458 120.2501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 -177.4057 56.8737 -60.2746 -76.5122 160.1964 41.1051 6.6776 -173.3649 179.3551 -0.3426 127.0521 -115.2202 6.155 -53.3151 64.4126 -174.2121 0.2526 -179.0697 -179.4138 1.2638 0.334 179.9398 -0.0435 179.2561 -0.1902 -179.7892 168.6477 -71.206 49.1652 -68.4174 51.7289 172.1001 51.21 171.3563 -68.2725 -50.1963 72.9764 -168.4284 -174.2845 -51.1118 67.4835 67.3428 -169.4845 -50.8892 172.6993 53.5233 -68.6963 -63.1052 177.7188 55.4993 54.0906 -65.0854 172.695 175.175 56.6079 -64.8101 54.8864 -63.6806 174.9014 -63.6985 177.7345 56.3164 -57.1469 -177.2637 63.2345 -177.5584 62.3247 -57.177 62.2083 -57.9086 -177.4104 -179.5317 1.1375 0.5124 -178.8184 179.6423 -0.86 -0.3979 179.0999 -0.3183 178.6007 179.0372 -2.0438 0.0777 178.6541 -179.4154 -0.8391 0.0024 -178.9046 -179.6832 1.4098 0.1193 -178.4482 179.8053 1.2378 42.6626 -137.4337 -137.012 42.8917 179.9757 1.6005 0.0697 -178.3055 -179.8622 1.688 0.0438 -178.4061 -0.1277 -179.4905 178.2467 -1.1161 -0.0998 -179.5282 178.3497 -1.0788 0.0709 -179.9004 179.4311 -0.5402 0.0418 -179.987 179.4682 -0.5606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 713 A 688 A 1084 713 2134.7576688493 48 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= 688 RedAO= T EigKep= 1.03D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 7.40D-07 NBFU= 685 Berny optimization. local minimum Step number 14 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00302 0.00344 0.00375 0.00509 0.00782 0.00898 0.01104 0.01397 0.01799 0.01832 0.01843 0.02177 0.02180 0.02210 0.02220 0.02225 0.02227 0.02239 0.02241 0.02252 0.02255 0.02260 0.02265 0.02266 0.02271 0.02276 0.02292 0.02603 0.02619 0.02748 0.03301 0.04226 0.04599 0.05004 0.05101 0.05203 0.05425 0.05441 0.05628 0.05674 0.05693 0.05746 0.05990 0.06211 0.06245 0.08291 0.09178 0.14622 0.14920 0.15208 0.15864 0.15992 0.15995 0.15996 0.15997 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16006 0.16012 0.16017 0.16042 0.16074 0.16101 0.16130 0.16539 0.18604 0.19468 0.20495 0.21882 0.22001 0.22003 0.22228 0.23284 0.23869 0.23985 0.24662 0.24997 0.25000 0.25115 0.27410 0.28962 0.29316 0.29881 0.30812 0.32549 0.33344 0.34036 0.34478 0.34526 0.34583 0.34643 0.34661 0.34682 0.34779 0.34967 0.35155 0.35386 0.35636 0.35651 0.35674 0.35687 0.35698 0.35738 0.35757 0.35882 0.36139 0.36162 0.36571 0.36872 0.38005 0.42327 0.43068 0.43179 0.43468 0.44208 0.45520 0.46891 0.46995 0.47316 0.47480 0.47765 0.47895 0.48285 0.48495 0.49245 0.51870 0.53800 0.54579 0.55322 0.56824 0.60837 0.68309 -2.34649222e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 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1.91698 1.93431 1.94928 1.88627 1.87355 1.90138 1.91218 1.93766 1.94735 1.88255 1.89663 1.88581 2.17648 2.00893 2.09777 1.92270 2.14634 2.21405 2.07798 2.12413 2.08104 2.09321 2.07596 2.11398 2.00590 2.12438 2.15289 2.05329 2.11595 2.11395 2.12813 2.06910 2.08583 2.11594 2.07973 2.08727 2.11003 2.10948 2.06368 2.10991 2.08479 2.08819 2.11006 2.08501 2.08783 2.09889 2.08879 2.09545 2.09874 2.08896 2.09544 2.08509 2.09905 2.09904 3.10737 0.90363 -1.11963 -1.31351 2.81729 0.74270 0.10339 -3.04266 3.12398 -0.00649 2.23327 -2.00148 0.12755 -0.92187 1.12657 -3.02759 0.00480 -3.12335 -3.12448 0.03056 0.00631 -3.14149 -0.00086 3.12664 -0.00360 -3.13887 2.94545 -1.24360 0.86908 -1.19354 0.90060 3.01328 0.89071 2.98485 -1.18566 -0.90251 1.23686 -2.97013 -3.05732 -0.91795 1.15825 1.14472 -2.99910 -0.92290 3.00086 0.91784 -1.20570 -1.12253 3.07764 0.95410 0.94119 -1.14183 3.01782 3.08679 1.00936 -1.09531 0.99104 -1.08640 3.09212 -1.09515 3.11060 1.00594 -1.00521 -3.10196 1.08430 -3.11119 1.07525 -1.02168 1.05036 -1.04639 3.13986 -3.13390 0.01660 0.01237 -3.12032 3.13603 -0.01492 -0.00980 3.12243 -0.00722 3.11683 3.12569 -0.03345 0.00183 3.11943 -3.13020 -0.01260 -0.00057 -3.12445 -3.13925 0.02006 0.00330 -3.11420 -3.14121 0.02449 0.71568 -2.42597 -2.42290 0.71863 -3.13982 0.02789 0.00183 -3.11364 -3.14128 0.02646 0.00025 -3.11520 -0.00250 -3.13315 3.11293 -0.01773 -0.00168 -3.13271 3.11373 -0.01731 0.00104 -3.14035 3.13165 -0.00973 0.00103 -3.14077 3.13202 -0.00977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001685 0.000455 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.173248e-08 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 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.424 0.964 1.4197 1.3839 1.3598 1.4547 1.3526 1.3223 1.3196 1.3629 1.554 1.5418 1.5395 1.5439 1.5444 1.1011 1.0902 1.0942 1.0891 1.0934 1.0934 1.0924 1.0933 1.0935 1.0949 1.0895 1.3936 1.3954 1.0783 1.3947 1.0812 1.3872 1.0835 1.0791 1.3987 1.4041 1.4833 1.0839 1.0839 1.4027 1.4027 1.3924 1.0842 1.3925 1.0843 1.3943 1.0844 1.3942 1.0844 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 107.5892 120.1229 121.0764 109.592 129.3279 102.4223 102.8927 111.4597 110.974 107.1159 109.9069 107.8272 109.4505 107.8763 106.5963 110.0 116.8607 108.1954 107.2192 109.6464 104.7425 111.3 114.5061 106.6933 110.0316 111.4958 113.0046 109.0595 108.538 107.4283 107.074 109.8351 110.8274 111.6866 108.0741 107.3473 108.941 109.56 111.0208 111.5747 107.8625 108.6687 108.0473 124.7024 115.1041 120.193 110.1628 122.9771 126.8548 119.0601 121.7043 119.2337 119.9323 118.9438 121.1217 114.9288 121.7183 123.3518 117.6445 121.235 121.1202 121.9326 118.5502 119.5096 121.2341 119.1597 119.5921 120.8953 120.8642 118.2405 120.8889 119.4496 119.6448 120.8971 119.4619 119.6241 120.2577 119.6788 120.0605 120.2487 119.6888 120.0598 119.467 120.2668 120.2662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 178.0096 51.7454 -64.1799 -75.2813 161.3955 42.5296 5.962 -174.2967 178.9889 -0.3697 127.9657 -114.6669 7.3195 -52.8155 64.5519 -173.4617 0.2663 -178.9544 -179.0235 1.7558 0.3666 -179.9977 -0.038 179.145 -0.2167 -179.8456 168.7563 -71.2592 49.7896 -68.3892 51.5953 172.6441 51.03 171.0145 -67.9367 -51.7113 70.8655 -170.1771 -175.1745 -52.5978 66.3596 65.5852 -171.8381 -52.8807 171.9327 52.586 -69.0837 -64.3203 176.333 54.6633 53.9216 -65.4251 172.9052 176.8563 57.8267 -62.7603 56.7808 -62.2488 177.1642 -62.7493 178.2211 57.6341 -57.5916 -177.7261 62.1271 -178.2551 61.6104 -58.5363 60.1836 -59.951 179.9023 -179.5626 0.9449 0.7085 -178.7841 179.6853 -0.8513 -0.5608 178.9026 -0.4141 178.5811 179.0911 -1.9136 0.1043 178.7306 -179.3472 -0.7209 -0.0318 -179.0177 -179.8651 1.149 0.1888 -178.4317 -179.9777 1.4019 41.0075 -138.996 -138.8201 41.1764 -179.8986 1.5974 0.1048 -178.3991 -179.9822 1.5154 0.0144 -178.488 -0.143 -179.5163 178.3581 -1.0152 -0.0962 -179.491 178.4038 -0.991 0.0595 -179.9288 179.4304 -0.5579 0.0589 -179.9528 179.4514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0534467616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0032,2.3399,.7192;1.0808,.5235,.9683;2.1936,-1.1198,-.2389;2.0965,-1.6441,-1.4652;2.5054,-3.2503,.0431;4.5555,.9518,-.4355;3.3253,.9936,.5;2.0504,.2993,-.0193;5.1596,-.4542,-.5159;4.2075,1.4397,-1.8437;5.6243,1.8738,.1676;-.2455,.4062,.6734;2.435,-2.0949,.6509;-.7502,-.0575,-.5338;-1.1188,.7895,1.6855;2.2943,-2.9216,-1.2486;-3.0167,.2612,.2816;-2.1248,-.1205,-.7142;-2.4833,.7171,1.4875;-4.4747,.1809,.0747;-5.0474,-.9277,-.5476;-5.3142,1.2106,.4982;-6.4172,-1.0042,-.7419;-6.6844,1.1341,.3064;-7.2416,.0263,-.315;3.6136,.4977,1.4441;1.7578,.7329,-.9801;5.331,-.8824,.4741;4.5582,-1.1531,-1.0931;6.1307,-.4014,-1.0111;5.1151,1.5226,-2.4437;3.7371,2.4231,-1.8268;3.5461,.7472,-2.3679;6.5404,1.8033,-.4211;5.8721,1.5818,1.191;5.3163,2.917,.1826;2.2647,2.3845,1.3322;2.5396,-1.9232,1.7107;-.1078,-.3833,-1.3402;-.7202,1.1365,2.6302;2.28,-3.6436,-2.0496;-2.5042,-.4623,-1.6688;-3.1474,.999,2.2948;-4.4162,-1.7506,-.8592;-4.8873,2.0921,.9603;-6.8427,-1.877,-1.2195;-7.3181,1.9472,.6354;-8.3114,-.0338,-.4651; 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4.604089 3.631932 6.768472 6.422433 6.996378 1.390778 4.692581 2.403955 0.000000 5.661980 4.272660 2.067863 1.310716 1.349404 4.558261 4.410116 3.456129 3.851589 4.799505 6.007489 4.606322 2.076310 4.240656 5.833614 0.000000 6.383754 4.162906 5.415264 5.729443 6.548379 7.637406 6.387917 5.076160 8.246201 7.621946 8.790912 2.802563 5.950514 2.429680 2.419146 6.377937 0.000000 5.865576 3.677125 4.457924 4.550299 5.639875 6.771603 5.693811 4.253391 7.294758 6.618731 8.050044 2.394715 5.153013 1.387800 2.756599 5.259307 1.390190 0.000000 5.772882 3.606917 5.313009 5.938768 6.535615 7.300585 5.898466 4.795794 7.987491 7.509038 8.295376 2.401570 5.726877 2.772994 1.380676 6.599380 1.395253 2.382768 0.000000 7.810002 5.637315 6.801204 6.991654 7.777956 9.077433 7.853777 6.526844 9.673275 8.980227 10.240310 4.277352 7.297644 3.781389 3.771895 7.562814 1.474792 2.497026 2.499853 0.000000 8.780355 6.477532 7.250122 7.238179 7.923930 9.785790 8.653981 7.222416 10.218045 9.640375 11.056432 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9604,-2.4672,-.0186;1.0107,-.835,-.8068;2.1464,1.1435,-.2441;2.0964,2.0552,.7636;2.4183,3.0823,-1.228;4.5696,-.7557,.5128;3.2854,-1.1073,-.2885;2.0191,-.2806,.0248;5.1555,.6008,.0725;4.2874,-.7383,2.0262;5.6151,-1.8469,.1973;-.3249,-.6082,-.5242;2.3356,1.7798,-1.4225;-.7908,.2424,.4766;-1.227,-1.3016,-1.332;2.2691,3.1983,.1218;-3.0922,-.3112,-.1253;-2.1661,.3766,.6657;-2.5916,-1.1531,-1.1313;-4.5517,-.1547,.0874;-5.1092,1.1035,.3591;-5.4112,-1.2614,.0222;-6.4791,1.25,.5608;-6.7815,-1.1152,.2214;-7.3218,.1413,.4923;3.5025,-.9776,-1.3602;1.7607,-.3783,1.0794;5.287,.6474,-1.0128;4.5471,1.4486,.3843;6.1414,.7285,.5276;5.2257,-.6319,2.5774;3.8117,-1.6692,2.3433;3.6467,.1016,2.3081;6.5569,-1.6075,.6988;5.8121,-1.9029,-.8783;5.2822,-2.8292,.5311;2.1461,-2.6717,-.4924;2.3915,1.2621,-2.3667;-.1141,.8061,1.1037;-.8428,-1.9436,-2.1156;2.2823,4.1442,.641;-2.519,1.0222,1.4615;-3.2813,-1.6814,-1.7794;-4.4665,1.9763,.3881;-4.9985,-2.247,-.1621;-6.8902,2.2331,.7617;-7.4269,-1.9854,.1747;-8.3885,.2553,.6482; 0.5272636 0.0925059 0.0844323 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 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= 688 RedAO= T EigKep= 1.08D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 7.67D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 -2.75929566e-01 -5.37938466e-01 -1.12341175e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001027595 0.012171496 0.001861289 0.006111898 0.004388622 0.010030718 0.000417370 0.008339515 0.006449000 -0.003236581 0.005789691 -0.018189281 0.002469409 -0.014461410 0.004291608 0.001712345 0.000003215 -0.001175974 0.003357146 -0.010098591 0.000167868 0.003599572 0.004562572 -0.006565430 0.002103237 -0.005459416 -0.000638285 -0.001376158 0.001478130 -0.005333976 0.004094624 0.003274477 0.001779447 -0.007364204 -0.000041992 -0.001093079 0.001997511 0.002539751 0.017189259 0.003001400 -0.002300459 -0.005205952 0.001136246 0.001741660 0.004905881 0.000195288 -0.012834620 -0.011581335 -0.002430465 -0.000234318 -0.000452744 -0.001120600 -0.001885302 -0.005241435 -0.002360622 0.001821116 0.004809598 0.002750944 0.000164133 0.000352183 0.002193317 -0.004893735 -0.002146854 0.000988048 0.005065123 0.002636477 -0.001907582 -0.004294923 -0.002422281 -0.002953025 0.004020817 0.001723293 -0.005653495 -0.000333830 -0.000799728 -0.001793708 0.001033192 -0.000493369 0.000280816 -0.000008275 0.002209148 -0.000241769 -0.000269152 0.001555779 -0.001625342 -0.000441960 -0.000088504 0.001213131 0.000549196 -0.000824863 0.001817315 -0.000089778 -0.000491455 -0.000983506 0.001301702 0.001455621 -0.000915069 -0.001165190 0.000014116 0.001272052 -0.000276204 -0.001083345 -0.000247353 -0.000631583 0.001655338 -0.002025192 0.000803452 0.000219559 -0.002528869 -0.000340883 0.000972888 -0.000275604 0.001137403 -0.000349670 0.001024288 0.000308222 0.000680133 0.001580666 0.000055493 0.000311092 -0.000004655 -0.000288080 -0.000591634 -0.000583138 -0.000439625 -0.000806182 -0.000768267 0.000313244 0.000592665 0.000795311 -0.000603550 -0.000344360 0.000588076 0.000674472 0.000531227 -0.000704001 -0.001315201 -0.000719539 -0.000991249 0.001249219 0.000474299 -0.001581960 -0.000077840 -0.000229211 0.018189281 0.004040160 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.01080212856 -1091.01080578686 -0.000003658304 -1091.01080572162 0.000000065243 -1091.01080586601 -0.000000144387 -1091.01080586885 -0.000000002845 -1091.01080586985 -0.000000000999 -1091.01080586997 -0.000000000118 -1091.01080586990 0.000000000074 -1091.01080586977 0.000000000121 -1091.01080587 9 1.086335799489e+03 -6.781272307193e+03 2.482307799153e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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) PT147521.700S Fri Jul 2 12:16:34 2021 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 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.207256 -0.017218 0.195255 -0.201387 -0.066158 0.486936 -0.447292 -0.532564 -0.580892 -0.467800 -0.530797 0.049199 -0.044200 -0.175850 -0.242380 -0.134269 1.185723 -0.468136 -0.520272 1.295655 -0.690070 -0.729432 -0.199933 -0.137588 -0.267807 0.171253 0.206042 0.148376 0.153257 0.147606 0.146977 0.169251 0.152125 0.138334 0.136333 0.164611 0.261924 0.158048 0.167174 0.119313 0.135255 0.125190 0.126736 0.125730 0.121888 0.124483 0.123735 0.124895 -0.00000 -19.18455 -19.13750 -14.41686 -14.35655 -14.32128 -10.29840 -10.25569 -10.25354 -10.24785 -10.23425 -10.19792 -10.19384 -10.19350 -10.18995 -10.18950 -10.18846 -10.18811 -10.18237 -10.18220 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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 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.223080 -0.028064 0.214407 -0.206468 -0.070558 0.494086 -0.404866 -0.578359 -0.576577 -0.484107 -0.532992 0.088733 -0.056480 -0.156681 -0.265572 -0.134326 1.096026 -0.460535 -0.486121 1.301898 -0.657303 -0.711748 -0.221919 -0.154711 -0.264559 0.172251 0.210801 0.147732 0.152170 0.148214 0.147174 0.170335 0.152576 0.139418 0.136460 0.166146 0.260876 0.161727 0.168164 0.122399 0.139742 0.126866 0.128486 0.126855 0.123339 0.126148 0.125426 0.126571 -0.00000 -3.48948302e-01 -4.61401832e-01 -8.60695928e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8869 -1.1728 -0.2188 1.4866 -141.2362 -154.5790 -152.3641 -0.3527 -0.7894 10.3961 8.1569 -5.1859 -2.9710 -0.3527 -0.7894 10.3961 -41.7145 -12.3512 -16.5260 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1091.0108059 6.181E-9 4.247E-6 6.1001264,-8.46319,2.3630636,0.3448642,0.4755695,5.5551332 C01 [X(C20H23N3O2)] -0.3435032 0.4053513 0.2444594 -0.000012205 0.000004483 -0.000007866 0.000007998 0.000007223 -0.000006692 0.000004143 -0.000001932 0.000001636 0.000004378 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Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization bitertanol_RS CONF11 gas EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] 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 0 314.2328999999998 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Optimization bitertanol_RS CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/gas/CONF11/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.424 0.964 1.4197 1.3839 1.3598 1.4547 1.3526 1.3223 1.3196 1.3629 1.554 1.5418 1.5395 1.5439 1.5444 1.1011 1.0902 1.0942 1.0891 1.0934 1.0934 1.0924 1.0933 1.0935 1.0949 1.0895 1.3936 1.3954 1.0783 1.3947 1.0812 1.3872 1.0835 1.0791 1.3987 1.4041 1.4833 1.0839 1.0839 1.4027 1.4027 1.3924 1.0842 1.3925 1.0843 1.3943 1.0844 1.3942 1.0844 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 107.5892 120.1229 121.0764 109.592 129.3279 102.4223 102.8927 111.4597 110.974 107.1159 109.9069 107.8272 109.4505 107.8763 106.5963 110.0 116.8607 108.1954 107.2192 109.6464 104.7425 111.3 114.5061 106.6933 110.0316 111.4958 113.0046 109.0595 108.538 107.4283 107.074 109.8351 110.8274 111.6866 108.0741 107.3473 108.941 109.56 111.0208 111.5747 107.8625 108.6687 108.0473 124.7024 115.1041 120.193 110.1628 122.9771 126.8548 119.0601 121.7043 119.2337 119.9323 118.9438 121.1217 114.9288 121.7183 123.3518 117.6445 121.235 121.1202 121.9326 118.5502 119.5096 121.2341 119.1597 119.5921 120.8953 120.8642 118.2405 120.8889 119.4496 119.6448 120.8971 119.4619 119.6241 120.2577 119.6788 120.0605 120.2487 119.6888 120.0598 119.467 120.2668 120.2662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 178.0096 51.7454 -64.1799 -75.2813 161.3955 42.5296 5.962 -174.2967 178.9889 -0.3697 127.9657 -114.6669 7.3195 -52.8155 64.5519 -173.4617 0.2663 -178.9544 -179.0235 1.7558 0.3666 -179.9977 -0.038 179.145 -0.2167 -179.8456 168.7563 -71.2592 49.7896 -68.3892 51.5953 172.6441 51.03 171.0145 -67.9367 -51.7113 70.8655 -170.1771 -175.1745 -52.5978 66.3596 65.5852 -171.8381 -52.8807 171.9327 52.586 -69.0837 -64.3203 176.333 54.6633 53.9216 -65.4251 172.9052 176.8563 57.8267 -62.7603 56.7808 -62.2488 177.1642 -62.7493 178.2211 57.6341 -57.5916 -177.7261 62.1271 -178.2551 61.6104 -58.5363 60.1836 -59.951 179.9023 -179.5626 0.9449 0.7085 -178.7841 179.6853 -0.8513 -0.5608 178.9026 -0.4141 178.5811 179.0911 -1.9136 0.1043 178.7306 -179.3472 -0.7209 -0.0318 -179.0177 -179.8651 1.149 0.1888 -178.4317 -179.9777 1.4019 41.0075 -138.996 -138.8201 41.1764 -179.8986 1.5974 0.1048 -178.3991 -179.9822 1.5154 0.0144 -178.488 -0.143 -179.5163 178.3581 -1.0152 -0.0962 -179.491 178.4038 -0.991 0.0595 -179.9288 179.4304 -0.5579 0.0589 -179.9528 179.4514 -0.5603 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00219 0.00269 0.00299 0.00391 0.00401 0.00515 0.00749 0.00780 0.00919 0.01183 0.01490 0.01617 0.01715 0.01730 0.01775 0.01805 0.02128 0.02192 0.02296 0.02327 0.02353 0.02458 0.02481 0.02609 0.02640 0.02792 0.02799 0.02870 0.02892 0.03380 0.03698 0.04141 0.04448 0.04551 0.04580 0.04594 0.04685 0.04749 0.04782 0.05071 0.05303 0.05777 0.05847 0.06284 0.06618 0.07210 0.07536 0.08023 0.10741 0.11011 0.11148 0.11556 0.11630 0.11829 0.11902 0.11972 0.12019 0.12113 0.12262 0.12604 0.12683 0.12906 0.13111 0.13620 0.14292 0.14669 0.14837 0.15727 0.15890 0.16204 0.17232 0.17588 0.18147 0.18462 0.18587 0.19360 0.19446 0.19510 0.19561 0.19605 0.20271 0.20760 0.21340 0.22795 0.23331 0.24826 0.25916 0.26910 0.27438 0.28010 0.28796 0.29597 0.30586 0.30764 0.31575 0.32205 0.32894 0.33084 0.33153 0.33330 0.33394 0.33428 0.33646 0.34040 0.34176 0.34271 0.34720 0.35157 0.35290 0.35493 0.35532 0.35617 0.35727 0.35749 0.35870 0.36012 0.36197 0.36522 0.36979 0.37226 0.37840 0.40279 0.41007 0.41175 0.41274 0.42757 0.45581 0.45916 0.45967 0.46205 0.46606 0.47789 0.50125 0.50391 0.51018 0.52466 0.57502 0.60193 Angle between quadratic step and forces= 67.60 degrees. 1 2 0.00118298 0.00000057 0.00000023 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 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 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.69102 1.82174 2.68289 2.61524 2.56972 2.74907 2.55610 2.49873 2.49362 2.57550 2.93670 2.91364 2.90931 2.91747 2.91858 2.08085 2.06022 2.06777 2.05808 2.06618 2.06624 2.06430 2.06610 2.06632 2.06907 2.05884 2.63349 2.63691 2.03763 2.63559 2.04308 2.62147 2.04752 2.03924 2.64310 2.65329 2.80294 2.04823 2.04819 2.65077 2.65077 2.63132 2.04888 2.63138 2.04901 2.63479 2.04916 2.63474 2.04919 2.04851 1.87779 2.09654 2.11318 1.91274 2.25720 1.78761 1.79582 1.94534 1.93686 1.86953 1.91824 1.88194 1.91027 1.88280 1.86046 1.91986 2.03960 1.88837 1.87133 1.91369 1.82810 1.94255 1.99851 1.86215 1.92041 1.94597 1.97230 1.90345 1.89435 1.87498 1.86879 1.91698 1.93430 1.94930 1.88625 1.87356 1.90138 1.91218 1.93768 1.94735 1.88256 1.89663 1.88578 2.17647 2.00895 2.09776 1.92270 2.14636 2.21403 2.07799 2.12414 2.08102 2.09321 2.07596 2.11397 2.00589 2.12439 2.15290 2.05328 2.11595 2.11395 2.12813 2.06909 2.08584 2.11593 2.07973 2.08728 2.11002 2.10948 2.06369 2.10991 2.08479 2.08820 2.11005 2.08500 2.08783 2.09889 2.08879 2.09545 2.09874 2.08896 2.09544 2.08509 2.09905 2.09904 3.10685 0.90313 -1.12015 -1.31391 2.81688 0.74228 0.10406 -3.04205 3.12395 -0.00645 2.23342 -2.00131 0.12775 -0.92180 1.12664 -3.02748 0.00465 -3.12334 -3.12455 0.03064 0.00640 -3.14155 -0.00066 3.12667 -0.00378 -3.13890 2.94535 -1.24371 0.86899 -1.19362 0.90051 3.01321 0.89064 2.98477 -1.18572 -0.90253 1.23684 -2.97015 -3.05737 -0.91800 1.15819 1.14468 -2.99914 -0.92294 3.00079 0.91780 -1.20574 -1.12260 3.07759 0.95405 0.94111 -1.14188 3.01777 3.08672 1.00927 -1.09537 0.99101 -1.08645 3.09210 -1.09518 3.11054 1.00590 -1.00516 -3.10191 1.08432 -3.11114 1.07530 -1.02165 1.05040 -1.04634 3.13989 -3.13396 0.01649 0.01237 -3.12037 3.13610 -0.01486 -0.00979 3.12244 -0.00723 3.11683 3.12573 -0.03340 0.00182 3.11944 -3.13020 -0.01258 -0.00055 -3.12445 -3.13924 0.02005 0.00329 -3.11422 -3.14120 0.02447 0.71572 -2.42594 -2.42287 0.71866 -3.13982 0.02788 0.00183 -3.11365 -3.14128 0.02645 0.00025 -3.11520 -0.00250 -3.13315 3.11294 -0.01772 -0.00168 -3.13271 3.11373 -0.01730 0.00104 -3.14035 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11.357299 5.975000 5.977225 4.290829 4.290675 2.483843 2.483804 0.000000 C20H23N3O2 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 0 314.2328999999998 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0.5272636 0.0925059 0.0844323 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= 688 RedAO= T EigKep= 1.08D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 7.67D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.01080586979 -1091.01080587 1 1.086335798961e+03 -6.781272307748e+03 2.482307800236e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14956 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1840250880 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= 730000000 NMat= 144 IRICut= 360 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 70.72% of shell-pairs survive, threshold= 0.20 IRatSp=71. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.36D-14 1.00D-09 XBig12= 3.45D+02 1.19D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.36D-14 1.00D-09 XBig12= 6.65D+01 1.45D+00. 144 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 6.30D-01 8.17D-02. 144 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 2.92D-03 4.18D-03. 144 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 7.30D-06 1.96D-04. 127 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 9.51D-09 8.83D-06. 44 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 1.11D-11 3.42D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 1.45D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 894 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.768 -1.347 245.617 -9.387 16.837 195.564 454.169 1.586 401.598 -18.006 44.094 338.113 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT139226S Fri Jul 2 17:06:45 2021 -19.18455 -19.13750 -14.41686 -14.35655 -14.32128 -10.29840 -10.25569 -10.25354 -10.24785 -10.23425 -10.19792 -10.19384 -10.19350 -10.18995 -10.18950 -10.18846 -10.18811 -10.18237 -10.18220 -10.18158 -10.18134 -10.18078 -10.16320 -10.15986 -10.15794 -1.11711 -1.08901 -1.04304 -0.92406 -0.88381 -0.86704 -0.85651 -0.82872 -0.79486 -0.76998 -0.76074 -0.75470 -0.72489 -0.69470 -0.69043 -0.68043 -0.65466 -0.64086 -0.63651 -0.61405 -0.60669 -0.59327 -0.57850 -0.55156 -0.54760 -0.53820 -0.53528 -0.50375 -0.49611 -0.49148 -0.48322 -0.47066 -0.46146 -0.45532 -0.45286 -0.44872 -0.44355 -0.44033 -0.43487 -0.42994 -0.42637 -0.41671 -0.40195 -0.39491 -0.39047 -0.38699 -0.38277 -0.37866 -0.36978 -0.36233 -0.35533 -0.35467 -0.35100 -0.34540 -0.34127 -0.33584 -0.33083 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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 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.223079 -0.028064 0.214407 -0.206468 -0.070558 0.494086 -0.404866 -0.578359 -0.576577 -0.484107 -0.532992 0.088733 -0.056480 -0.156681 -0.265573 -0.134326 1.096026 -0.460535 -0.486121 1.301898 -0.657303 -0.711749 -0.221919 -0.154711 -0.264559 0.172251 0.210801 0.147732 0.152170 0.148214 0.147174 0.170335 0.152576 0.139418 0.136460 0.166146 0.260876 0.161727 0.168164 0.122399 0.139742 0.126866 0.128486 0.126855 0.123339 0.126148 0.125427 0.126571 -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 O O N N N C C C C C C C C C C C C C C C C C C C C 0.037797 -0.028064 0.214407 -0.206468 -0.070558 0.494086 -0.232615 -0.367558 -0.128461 -0.014022 -0.090969 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/gas/CONF11/opt- #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 bitertanol_RS CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.6711933969 48 48 48 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 -0.0532907155 0.000000 2.662066 0.000000 3.708183 2.349616 0.000000 4.670200 3.463843 1.359838 0.000000 5.705656 4.183813 2.191195 2.263858 0.000000 2.408627 3.796484 3.170431 3.752406 4.731708 0.000000 1.424028 2.348810 2.522987 3.538692 4.380408 1.554032 0.000000 2.381080 1.419727 1.454743 2.451055 3.610792 2.639921 1.544445 0.000000 3.773581 4.473707 3.074034 3.457030 3.916862 1.541834 2.558408 3.258288 0.000000 2.988495 4.332592 3.644017 3.768028 5.355419 1.539539 2.549108 3.059478 2.522676 0.000000 2.734804 4.820046 4.601041 5.284754 6.045600 1.543859 2.492131 3.926193 2.493641 2.517263 0.000000 3.808520 1.383926 3.042051 3.822963 4.651948 5.005347 3.652272 2.429601 5.643846 5.272038 6.110587 0.000000 4.516539 2.995290 1.352632 2.216375 1.319568 3.894270 3.244057 2.537719 3.402547 4.695127 5.151013 3.686189 0.000000 4.653883 2.460344 3.155661 3.421217 4.611833 5.452649 4.361488 2.893612 5.970809 5.399146 6.743828 1.393581 3.967945 0.000000 4.540721 2.345418 4.305979 5.167662 5.702410 6.107551 4.635562 3.663373 6.806492 6.480976 7.032161 1.395393 4.711165 2.417668 0.000000 5.709269 4.325854 2.090730 1.322273 1.362897 4.591205 4.442929 3.489154 3.883420 4.816339 6.054421 4.651376 2.097927 4.269184 5.880859 0.000000 6.425977 4.191944 5.438035 5.771599 6.564803 7.701132 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11.551059 10.707301 9.177706 9.292780 11.605007 10.839734 10.320465 7.164806 8.472683 5.897489 4.601917 9.721136 4.412671 2.425722 4.292023 0.000000 10.942352 8.619592 9.157402 8.988368 9.556536 11.845722 10.761211 9.286338 12.175318 11.634670 13.166156 7.268343 9.491619 6.422342 6.996328 9.232173 4.656703 5.076700 5.790282 3.409463 2.147081 3.865927 1.084367 3.393296 2.152792 11.082390 9.042008 12.407553 11.470406 13.120278 12.581671 11.500404 10.860912 13.984901 13.458963 13.185083 10.357804 9.842787 6.933105 7.892691 9.370189 4.589444 5.899514 2.465682 4.950012 0.000000 10.400229 8.572036 10.080287 10.361788 11.161375 12.064095 10.758188 9.599739 12.845853 11.925061 13.042776 7.267935 10.584581 7.006554 6.416866 10.994752 4.656482 5.787557 5.077243 3.409642 3.866137 2.147231 3.393316 1.084387 2.152777 11.082584 9.370863 13.037841 12.458473 13.841583 12.949594 11.450284 11.468657 13.998686 13.281056 12.742068 9.620718 10.649256 7.882378 6.971170 11.491563 5.898219 4.593137 4.950138 2.465578 4.292757 0.000000 11.689875 9.573429 10.609811 10.638916 11.326879 12.998171 11.790405 10.439968 13.560645 12.789194 14.167702 8.193957 11.028028 7.599635 7.591536 11.068960 5.382396 6.223606 6.225266 3.899145 3.399556 3.399482 2.154693 2.154662 1.084023 12.122284 10.178086 13.781586 12.993237 14.538135 13.778757 12.466828 12.150046 15.061092 14.444528 14.014828 10.992982 11.238882 8.305173 8.331314 11.357299 5.975000 5.977225 4.290829 4.290675 2.483843 2.483804 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9604,-2.4672,-.0186;1.0107,-.835,-.8068;2.1464,1.1435,-.2441;2.0964,2.0552,.7636;2.4183,3.0823,-1.228;4.5696,-.7557,.5128;3.2854,-1.1073,-.2885;2.0191,-.2806,.0248;5.1555,.6008,.0725;4.2874,-.7383,2.0262;5.6151,-1.8469,.1973;-.3249,-.6082,-.5242;2.3356,1.7798,-1.4225;-.7908,.2424,.4766;-1.227,-1.3016,-1.332;2.2691,3.1983,.1218;-3.0922,-.3112,-.1253;-2.1661,.3766,.6657;-2.5916,-1.1531,-1.1313;-4.5517,-.1547,.0874;-5.1092,1.1035,.3591;-5.4112,-1.2614,.0222;-6.4791,1.25,.5608;-6.7815,-1.1152,.2214;-7.3218,.1413,.4923;3.5025,-.9776,-1.3602;1.7607,-.3783,1.0794;5.287,.6474,-1.0128;4.5471,1.4486,.3843;6.1414,.7285,.5276;5.2257,-.6319,2.5774;3.8117,-1.6692,2.3433;3.6467,.1016,2.3081;6.5569,-1.6075,.6988;5.8121,-1.9029,-.8783;5.2822,-2.8292,.5311;2.1461,-2.6717,-.4924;2.3915,1.2621,-2.3667;-.1141,.8061,1.1037;-.8428,-1.9436,-2.1156;2.2823,4.1442,.641;-2.519,1.0222,1.4615;-3.2813,-1.6814,-1.7794;-4.4665,1.9763,.3881;-4.9985,-2.247,-.1621;-6.8902,2.2331,.7617;-7.4269,-1.9854,.1747;-8.3885,.2553,.6482; 0.5272636 0.0925059 0.0844323 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= 688 RedAO= T EigKep= 1.08D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 7.67D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.01080586989 -1091.01080586999 -0.000000000100 -1091.01080587 2 1.086335799339e+03 -6.781272310438e+03 2.482307802548e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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. PT1552.900S Fri Jul 2 17:10:02 2021 -19.18455 -19.13750 -14.41686 -14.35655 -14.32128 -10.29840 -10.25569 -10.25354 -10.24785 -10.23425 -10.19792 -10.19384 -10.19350 -10.18995 -10.18950 -10.18846 -10.18811 -10.18237 -10.18220 -10.18158 -10.18134 -10.18078 -10.16320 -10.15986 -10.15794 -1.11711 -1.08901 -1.04304 -0.92406 -0.88381 -0.86704 -0.85651 -0.82872 -0.79486 -0.76998 -0.76074 -0.75470 -0.72489 -0.69470 -0.69043 -0.68043 -0.65466 -0.64086 -0.63651 -0.61405 -0.60669 -0.59327 -0.57850 -0.55156 -0.54760 -0.53820 -0.53528 -0.50375 -0.49611 -0.49148 -0.48322 -0.47066 -0.46146 -0.45532 -0.45286 -0.44872 -0.44355 -0.44033 -0.43487 -0.42994 -0.42637 -0.41671 -0.40195 -0.39491 -0.39047 -0.38699 -0.38277 -0.37866 -0.36978 -0.36233 -0.35533 -0.35467 -0.35100 -0.34540 -0.34127 -0.33584 -0.33083 -0.31438 -0.29729 -0.29595 -0.28538 -0.27755 -0.27195 -0.26396 -0.23190 -0.04201 -0.03093 -0.02557 -0.02191 -0.00624 0.00104 0.00384 0.00893 0.01210 0.01639 0.01743 0.02173 0.02657 0.03051 0.03316 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0.40678 0.41546 0.41981 0.42408 0.43212 0.44110 0.44811 0.45130 0.46659 0.46898 0.47638 0.47952 0.49205 0.49582 0.49633 0.51825 0.51862 0.52523 0.52855 0.53259 0.53413 0.53845 0.54185 0.54732 0.54981 0.55864 0.56161 0.56396 0.57679 0.58010 0.58253 0.58994 0.59675 0.60073 0.60445 0.60550 0.60916 0.61311 0.61557 0.61823 0.62279 0.62779 0.63350 0.63675 0.64108 0.64895 0.64989 0.65567 0.65989 0.66863 0.66935 0.67098 0.68066 0.68464 0.68852 0.68944 0.68984 0.69799 0.70121 0.70886 0.71098 0.71154 0.71647 0.71901 0.72320 0.72921 0.73255 0.73519 0.73957 0.74332 0.75043 0.75771 0.76279 0.76828 0.77116 0.77338 0.78129 0.78789 0.79568 0.79867 0.80644 0.81168 0.81582 0.82114 0.82732 0.83088 0.83453 0.83658 0.84638 0.84724 0.85406 0.85798 0.86576 0.87547 0.88754 0.89271 0.89423 0.90330 0.90719 0.92041 0.92105 0.92755 0.92957 0.93921 0.95443 0.96619 0.97474 0.97973 0.99252 0.99474 1.00617 1.00783 1.01474 1.01572 1.02532 1.02582 1.04103 1.04552 1.05363 1.05688 1.06270 1.06760 1.07072 1.08399 1.08535 1.09405 1.09457 1.10545 1.11639 1.13007 1.13522 1.14534 1.14957 1.16133 1.16422 1.16602 1.18392 1.19413 1.20337 1.21306 1.22427 1.23528 1.26316 1.27505 1.28822 1.29988 1.30672 1.31934 1.32072 1.33681 1.34543 1.36223 1.37384 1.38405 1.39909 1.40713 1.43248 1.43847 1.45649 1.45901 1.46430 1.48320 1.48829 1.49414 1.50044 1.50335 1.50983 1.51755 1.51886 1.52162 1.53114 1.53598 1.53743 1.54373 1.54674 1.55344 1.56001 1.56591 1.57106 1.57947 1.58423 1.59659 1.60092 1.60999 1.61441 1.62361 1.62723 1.63177 1.63935 1.64747 1.65460 1.65919 1.66324 1.66463 1.67340 1.68452 1.68506 1.70157 1.70681 1.71087 1.72045 1.72488 1.73116 1.73512 1.74206 1.74466 1.75544 1.75751 1.76673 1.77410 1.77702 1.77848 1.78705 1.79103 1.80336 1.80771 1.81272 1.82900 1.83367 1.84648 1.85113 1.86320 1.86771 1.88093 1.88701 1.89961 1.90604 1.91357 1.92138 1.92989 1.94066 1.94144 1.94411 1.95253 1.96690 1.97817 1.98056 1.99174 1.99592 2.00077 2.00543 2.01909 2.02313 2.03287 2.03997 2.04801 2.05041 2.06044 2.07062 2.08247 2.08400 2.08633 2.09247 2.10533 2.12484 2.13134 2.13664 2.15387 2.16274 2.20723 2.21009 2.22091 2.22746 2.23813 2.25271 2.26595 2.27383 2.30185 2.32344 2.32812 2.33844 2.34559 2.34829 2.35911 2.37481 2.38950 2.39505 2.40938 2.41832 2.41920 2.42874 2.43269 2.43796 2.44434 2.44788 2.47093 2.47354 2.48215 2.51161 2.51988 2.52971 2.54176 2.54244 2.55355 2.56178 2.58386 2.59259 2.60139 2.60577 2.61095 2.62812 2.63749 2.64801 2.65678 2.66481 2.67043 2.67362 2.67678 2.67999 2.68932 2.69267 2.69561 2.71013 2.71412 2.72074 2.72571 2.72926 2.74329 2.74744 2.75748 2.76204 2.76820 2.77864 2.78905 2.79060 2.79731 2.80417 2.80990 2.81989 2.82648 2.83288 2.83623 2.84793 2.85583 2.86351 2.87082 2.87423 2.88622 2.90929 2.91656 2.92744 2.93089 2.93186 2.94084 2.94739 2.95920 2.98878 3.00340 3.00837 3.03362 3.03979 3.05513 3.06025 3.07560 3.08428 3.08826 3.09809 3.11064 3.12083 3.13732 3.14633 3.16976 3.19709 3.21076 3.21460 3.23195 3.23657 3.24475 3.28316 3.29967 3.32710 3.35767 3.36116 3.37603 3.38512 3.40729 3.45390 3.49287 3.51260 3.52569 3.54114 3.57357 3.58609 3.62605 3.63793 3.64410 3.67407 3.69023 3.71663 3.78115 3.79146 3.80249 3.80483 3.82376 3.83012 3.83959 3.85690 3.91900 3.93065 3.94363 3.96898 3.97917 4.01638 4.03461 4.03614 4.07127 4.13014 4.14695 4.15449 4.17826 4.18646 4.21823 4.23505 4.28421 4.29628 4.34065 4.48312 4.49675 4.66536 4.79547 4.82895 4.86197 5.06020 5.11163 5.13923 5.41449 5.44193 5.47240 5.66770 5.83659 23.58056 23.72321 23.77481 23.79252 23.81122 23.93759 23.94132 23.95374 23.95804 23.95849 23.97078 23.98010 23.99862 24.00562 24.03611 24.07605 24.09456 24.10251 24.17654 24.19279 35.49694 35.52770 35.68910 49.95146 49.96544 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 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.223080 -0.028064 0.214407 -0.206468 -0.070558 0.494086 -0.404866 -0.578359 -0.576577 -0.484107 -0.532992 0.088733 -0.056480 -0.156681 -0.265572 -0.134326 1.096026 -0.460535 -0.486121 1.301898 -0.657303 -0.711748 -0.221919 -0.154711 -0.264559 0.172251 0.210801 0.147732 0.152170 0.148214 0.147174 0.170335 0.152576 0.139418 0.136460 0.166146 0.260876 0.161727 0.168164 0.122399 0.139742 0.126866 0.128486 0.126855 0.123339 0.126148 0.125427 0.126571 -0.00000 -0.8869 -1.1728 -0.2188 1.4866 -141.2362 -154.5790 -152.3641 -0.3527 -0.7894 10.3961 8.1569 -5.1859 -2.9710 -0.3527 -0.7894 10.3961 -41.7144 -12.3512 -16.5260 -45.4312 -4.2383 15.0534 30.6947 -17.4936 19.7835 1.5309 -13723.4451 -2127.9733 -806.6361 14.0806 -75.3217 -12.6562 155.9977 -0.9424 24.8815 -2792.1167 -2702.0291 -527.6295 102.1917 59.9661 -37.4394 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLEROVIO PAULAPLA 2021-07-02T00:00:00.000 0 Wavefunction bitertanol_RS CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0108059 RMSD=5.758e-09 Dipole=-0.343503,0.4053514,0.2444589 Quadrupole=6.1001211,-8.4631882,2.3630671,0.3448661,0.4755702,5.5551337 PG=C01 [X(C20H23N3O2)] 0 3.0197180995 2.3765646126 0.6846668289 0 1.0906477147 0.5630143706 0.9609234869 0 2.1964585661 -1.1140946794 -0.2577576414 0 2.1071664174 -1.6456281139 -1.506219841 0 2.4928721635 -3.2664614195 0.0264846681 0 4.60120574 0.9445531797 -0.4332442346 0 3.3472868465 1.0055169187 0.4827184559 0 2.0668456397 0.3184838926 -0.04050855 0 5.1954357424 -0.4773299944 -0.482146479 0 4.2665813616 1.4221343782 -1.8580679078 0 5.6623428996 1.8792340244 0.1863197384 0 -0.2550797686 0.4322999657 0.665658015 0 2.4233096338 -2.1001990878 0.6398782656 0 -0.7595118826 -0.046542032 -0.5419543092 0 -1.1252271248 0.8165325631 1.6866038887 0 2.2963943343 -2.9347198074 -1.2807379021 0 -3.0358941224 0.2636386965 0.286818293 0 -2.1411672087 -0.1206329138 -0.7172080031 0 -2.4966466961 0.732805458 1.4953244839 0 -4.5026903585 0.1756221278 0.084842131 0 -5.075359042 -0.9278535412 -0.5648014647 0 -5.3539667471 1.1939641219 0.5386606489 0 -6.4521685083 -1.0093526277 -0.7561978383 0 -6.7311127221 1.1118646107 0.3497394445 0 -7.2865651989 0.009933498 -0.2992153609 0 3.6008156869 0.5332466295 1.4445855448 0 1.7725437321 0.7546657553 -0.9953442796 0 5.3642564467 -0.8761181349 0.5227283074 0 4.5724868674 -1.1802376663 -1.0334839499 0 6.1643446393 -0.4421858029 -0.9875722137 0 5.1846710538 1.5085813325 -2.4455883473 0 3.7847535698 2.402263883 -1.83605488 0 3.6123998153 0.7166727579 -2.3774389543 0 6.5849589516 1.8237358365 -0.3979172443 0 5.8967669358 1.580999001 1.2134097472 0 5.3228362785 2.9143137291 0.2045523104 0 2.2233718089 2.4089958894 1.2269939711 0 2.514518373 -1.9200963628 1.699079516 0 -0.1077479587 -0.3690681393 -1.3419964869 0 -0.710977333 1.168980133 2.623703362 0 2.2869639818 -3.6581037968 -2.081442225 0 -2.5246068517 -0.4722671846 -1.6680570507 0 -3.1608533799 1.0148988916 2.3040270948 0 -4.4383626169 -1.7385227785 -0.9003379854 0 -4.9303408244 2.0675412513 1.0214563774 0 -6.8747298869 -1.8751040502 -1.2539602702 0 -7.370220493 1.9143213969 0.7011635942 0 -8.3585519422 -0.0539088926 -0.4471182036 Gaussian 16 2-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0197,2.3766,.6847;1.0906,.563,.9609;2.1965,-1.1141,-.2578;2.1072,-1.6456,-1.5062;2.4929,-3.2665,.0265;4.6012,.9446,-.4332;3.3473,1.0055,.4827;2.0668,.3185,-.0405;5.1954,-.4773,-.4821;4.2666,1.4221,-1.8581;5.6623,1.8792,.1863;-.2551,.4323,.6657;2.4233,-2.1002,.6399;-.7595,-.0465,-.542;-1.1252,.8165,1.6866;2.2964,-2.9347,-1.2807;-3.0359,.2636,.2868;-2.1412,-.1206,-.7172;-2.4966,.7328,1.4953;-4.5027,.1756,.0848;-5.0754,-.9279,-.5648;-5.354,1.194,.5387;-6.4522,-1.0094,-.7562;-6.7311,1.1119,.3497;-7.2866,.0099,-.2992;3.6008,.5332,1.4446;1.7725,.7547,-.9953;5.3643,-.8761,.5227;4.5725,-1.1802,-1.0335;6.1643,-.4422,-.9876;5.1847,1.5086,-2.4456;3.7848,2.4023,-1.8361;3.6124,.7167,-2.3774;6.585,1.8237,-.3979;5.8968,1.581,1.2134;5.3228,2.9143,.2046;2.2234,2.409,1.227;2.5145,-1.9201,1.6991;-.1077,-.3691,-1.342;-.711,1.169,2.6237;2.287,-3.6581,-2.0814;-2.5246,-.4723,-1.6681;-3.1609,1.0149,2.304;-4.4384,-1.7385,-.9003;-4.9303,2.0675,1.0215;-6.8747,-1.8751,-1.254;-7.3702,1.9143,.7012;-8.3586,-.0539,-.4471; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/gas/CONF11/opt- #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 bitertanol_RS CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.6711933969 48 48 48 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 -0.0532907155 0.000000 2.662066 0.000000 3.708183 2.349616 0.000000 4.670200 3.463843 1.359838 0.000000 5.705656 4.183813 2.191195 2.263858 0.000000 2.408627 3.796484 3.170431 3.752406 4.731708 0.000000 1.424028 2.348810 2.522987 3.538692 4.380408 1.554032 0.000000 2.381080 1.419727 1.454743 2.451055 3.610792 2.639921 1.544445 0.000000 3.773581 4.473707 3.074034 3.457030 3.916862 1.541834 2.558408 3.258288 0.000000 2.988495 4.332592 3.644017 3.768028 5.355419 1.539539 2.549108 3.059478 2.522676 0.000000 2.734804 4.820046 4.601041 5.284754 6.045600 1.543859 2.492131 3.926193 2.493641 2.517263 0.000000 3.808520 1.383926 3.042051 3.822963 4.651948 5.005347 3.652272 2.429601 5.643846 5.272038 6.110587 0.000000 4.516539 2.995290 1.352632 2.216375 1.319568 3.894270 3.244057 2.537719 3.402547 4.695127 5.151013 3.686189 0.000000 4.653883 2.460344 3.155661 3.421217 4.611833 5.452649 4.361488 2.893612 5.970809 5.399146 6.743828 1.393581 3.967945 0.000000 4.540721 2.345418 4.305979 5.167662 5.702410 6.107551 4.635562 3.663373 6.806492 6.480976 7.032161 1.395393 4.711165 2.417668 0.000000 5.709269 4.325854 2.090730 1.322273 1.362897 4.591205 4.442929 3.489154 3.883420 4.816339 6.054421 4.651376 2.097927 4.269184 5.880859 0.000000 6.425977 4.191944 5.438035 5.771599 6.564803 7.701132 6.429134 5.113522 8.300309 7.698623 8.847575 2.811564 5.959470 2.442333 2.432229 6.412490 0.000000 5.902202 3.705149 4.473596 4.582193 5.650101 6.831899 5.729849 4.284637 7.349029 6.688866 8.106208 2.403202 5.157016 1.394695 2.772855 5.284752 1.398667 0.000000 5.812864 3.630853 5.339436 5.988431 6.561016 7.358242 5.937281 4.832795 8.033863 7.580348 8.342476 2.408998 5.741400 2.788463 1.387224 6.643080 1.404063 2.397921 0.000000 7.860698 5.674771 6.830764 7.038369 7.796745 9.150989 7.903744 6.572285 9.736605 9.068011 10.307303 4.294814 7.311423 3.801791 3.792580 7.600433 1.483251 2.511542 2.514781 0.000000 8.832362 6.524581 7.280679 7.279433 7.943351 9.856933 8.704952 7.269066 10.281003 9.719405 11.123946 5.157435 7.684769 4.404971 4.869831 7.673515 2.510842 3.047017 3.694816 1.402728 0.000000 8.458041 6.489180 7.935385 8.240954 9.040498 10.005612 8.703474 7.494689 10.729640 9.917223 11.043225 5.157025 8.446762 4.880123 4.398007 8.881682 2.510456 3.691538 3.048303 1.402727 2.407771 0.000000 10.161553 7.893980 8.663611 8.615660 9.258557 11.229387 10.080870 8.651530 11.662969 11.046169 12.489742 6.519505 9.050585 5.777477 6.138195 8.973268 3.792007 4.401826 4.873461 2.431456 1.392436 2.781602 0.000000 9.838208 7.864777 9.220926 9.442644 10.215485 11.360568 10.079838 8.842274 12.060685 11.221406 12.418265 6.519250 9.705925 6.147930 5.770648 10.026424 3.791845 4.870834 4.403039 2.431581 2.781790 1.392466 2.408416 0.000000 10.620190 8.489496 9.549497 9.614569 10.318829 11.925208 10.708941 9.362074 12.492847 11.743063 13.092145 7.109934 9.980793 6.531810 6.523509 10.073107 4.298373 5.163999 5.165872 2.815122 2.416488 2.416382 1.394272 1.394246 0.000000 2.076770 2.556513 2.753893 3.960522 4.204323 2.167071 1.101138 2.145855 2.697476 3.484377 2.764925 3.935079 2.994847 4.826484 4.740707 4.599532 6.742331 6.170193 6.100938 8.224573 9.024880 9.024709 10.406034 10.405875 11.038558 0.000000 2.647345 2.080552 2.053291 2.476767 4.210994 2.890215 2.174261 1.090220 3.673877 2.722137 4.218000 2.640853 3.353759 2.694216 3.948892 3.737303 5.000612 4.020030 4.942661 6.393798 7.064702 7.302966 8.415156 8.616787 9.116286 3.056937 0.000000 4.012858 4.530657 3.271198 3.913746 3.768932 2.193393 2.758680 3.552074 1.094215 3.486409 2.791772 5.771423 3.187674 6.270748 6.806840 4.111217 8.480403 7.644579 8.082597 9.932499 10.496236 10.916309 11.886181 12.258873 12.708421 2.438412 4.226630 0.000000 4.244287 4.374905 2.500327 2.553012 3.130601 2.208132 2.928738 3.083894 1.089090 2.746972 3.469305 5.365889 2.874967 5.473306 6.621927 2.884431 7.855917 6.804112 7.747726 9.243801 9.662520 10.326808 11.029466 11.616299 11.941222 3.165597 3.403673 1.772339 0.000000 4.542071 5.527157 4.090014 4.263562 4.741788 2.161881 3.491907 4.273763 1.093378 2.799099 2.649343 6.686322 4.403742 6.949453 7.865968 4.610825 9.314862 8.316130 9.086152 10.738594 11.258132 11.733621 12.631374 13.057423 13.476098 3.665861 4.551970 1.763362 1.755232 0.000000 3.903705 5.409200 4.538110 4.505828 6.013149 2.169813 3.493427 4.113584 2.792680 1.093408 2.700462 6.358390 5.492587 6.432382 7.574217 5.426043 8.751778 7.701269 8.668060 10.100734 10.711760 10.957537 12.025393 12.245699 12.743021 4.311998 3.783412 3.811817 3.098154 2.625084 0.000000 2.634384 4.296991 4.168751 4.394146 6.105117 2.181603 2.742077 3.243044 3.480683 1.092381 2.808719 5.143888 5.315632 5.321813 6.247526 5.568392 7.456644 6.537076 7.303504 8.793720 9.550255 9.519216 10.844344 10.817868 11.430626 3.780167 2.733196 4.336643 3.754858 3.804375 1.769172 0.000000 3.533130 4.186587 3.138415 2.933465 4.785138 2.193071 2.886904 2.829936 2.742951 1.093332 3.482337 4.929372 4.295685 4.802615 6.242718 4.033273 7.176581 6.046568 7.233188 8.497662 9.025922 9.440719 10.339397 10.704295 11.117820 3.826441 2.301456 3.743922 2.515204 3.128435 1.761761 1.778769 0.000000 3.766769 5.798562 5.282937 5.771953 6.544876 2.170135 3.453624 4.775654 2.689382 2.769151 1.093450 7.060695 5.813227 7.580233 8.050258 6.466379 9.770547 8.945826 9.340774 11.219862 11.981741 11.992153 13.346215 13.356029 13.989954 3.737016 4.965800 3.102727 3.671219 2.378867 2.500617 3.200638 3.739011 0.000000 3.031485 4.919230 4.808341 5.671735 6.040957 2.189751 2.713842 4.223098 2.757443 3.480908 1.094903 6.282098 5.093630 7.073630 7.079317 6.290880 9.076698 8.439859 8.440871 10.554500 11.394908 11.277592 12.770493 12.666071 13.362505 2.534289 4.750857 2.607304 3.798247 3.001532 3.728350 3.799251 4.342763 1.768871 0.000000 2.413304 4.900217 5.120160 5.836124 6.800175 2.192599 2.761101 4.171314 3.462807 2.756207 1.089489 6.122594 5.808795 6.805799 6.940799 6.751047 8.769334 8.109987 8.220060 10.200771 11.112003 10.819674 12.448652 12.188830 12.949371 3.189438 4.325322 3.803988 4.342938 3.659971 3.003068 2.606141 3.797617 1.773495 1.767744 0.000000 0.964022 2.182087 3.823268 4.891210 5.807294 3.248858 1.945992 2.449756 4.481652 3.829649 3.631828 3.219495 4.551650 4.249287 3.736348 5.903334 5.757288 5.406306 5.015993 7.178606 8.222929 7.704944 9.533266 9.090375 9.925911 2.337335 2.806927 4.599252 4.848783 5.344605 4.802905 3.438056 4.217261 4.691088 3.765580 3.302637 0.000000 4.443597 2.956031 2.140096 3.242717 2.147264 4.136095 3.276011 2.870160 3.745216 5.185897 5.160635 3.777883 1.078269 4.387677 4.553794 3.155369 6.129458 5.545442 5.673727 7.499268 7.982227 8.541487 9.341269 9.823197 10.187219 2.695125 3.868436 3.254950 3.499933 4.766922 6.005316 5.726558 4.977539 5.914572 4.892152 5.787208 4.364478 0.000000 4.628921 2.758327 2.653301 2.561722 4.126845 4.972492 4.142021 2.625920 5.373530 4.754944 6.378445 2.166697 3.651150 1.081151 3.407834 3.516564 3.409897 2.141699 3.869283 4.652749 5.058995 5.788156 6.403499 6.994576 7.264052 4.725744 2.217756 5.803200 4.760018 6.282524 5.723040 4.803743 4.011293 7.105772 6.810805 6.531742 4.444263 4.304662 0.000000 4.374496 2.525447 4.687049 5.737614 6.056677 6.133073 4.591301 3.941785 6.873307 6.702720 6.860358 2.141140 4.944376 3.391348 1.083502 6.413213 3.418466 3.856194 2.156873 4.670082 5.797508 5.089733 7.009290 6.435542 7.288704 4.515090 4.408746 6.745739 6.841698 7.931407 7.782783 6.451514 6.626281 7.923988 6.769119 6.730928 3.478339 4.560827 4.296074 0.000000 6.678736 5.339007 3.131453 2.100778 2.153866 5.408948 5.426653 4.475166 4.597203 5.456886 6.870083 5.544362 3.138669 4.969348 6.772266 1.079120 7.022930 5.829510 7.413250 8.092567 7.997391 9.422915 9.227383 10.487562 10.405926 5.632628 4.573486 4.898048 3.530107 5.154877 5.934976 6.247531 4.580727 7.166421 7.164839 7.592033 6.910824 4.167109 4.135116 7.377451 0.000000 6.662634 4.588400 4.968837 4.780825 5.987828 7.369488 6.425637 4.935143 7.810600 7.053021 8.717478 3.378642 5.697245 2.136565 3.856555 5.427314 2.150467 1.083876 3.385257 2.721255 2.816215 3.956161 4.067639 4.927034 4.978202 6.944091 4.519227 8.197365 7.160492 8.715609 7.997580 6.935357 6.291236 9.479930 9.134456 8.749741 6.263090 6.231100 2.440937 4.939853 5.785469 0.000000 6.532681 4.481449 6.308419 7.024843 7.448615 8.230867 6.758191 5.771540 8.934040 8.523829 9.114853 3.386325 6.607277 3.872042 2.136430 7.630962 2.156186 3.384827 1.083858 2.725746 3.958509 2.821051 4.929029 4.071289 4.980796 6.833066 5.940705 8.912153 8.704146 9.995851 9.615110 8.204055 8.239055 10.145717 9.140591 8.943632 5.665103 6.417944 4.952808 2.475445 8.411184 4.288814 0.000000 8.664246 6.271469 6.695048 6.574167 7.157906 9.440915 8.370122 6.876650 9.724997 9.310373 10.783934 4.966354 7.041706 4.065118 4.919090 6.850733 2.717519 2.815708 3.951825 2.153757 1.084220 3.392422 2.146597 3.865761 3.395689 8.676865 6.693308 9.942847 9.029110 10.682018 10.272987 9.254260 8.545443 11.595505 11.059026 10.869714 8.130569 7.425126 4.563408 5.896257 7.092941 2.419764 4.413764 0.000000 7.963188 6.206413 7.908885 8.348849 9.194871 9.707092 8.362850 7.290239 10.548391 9.658757 10.627223 4.965750 8.461196 4.930458 4.060337 9.085616 2.717110 3.948487 2.815837 2.153947 3.392585 1.084291 3.865655 2.146462 3.395544 8.678348 7.121783 10.718796 10.250589 11.551059 10.707301 9.177706 9.292780 11.605007 10.839734 10.320465 7.164806 8.472683 5.897489 4.601917 9.721136 4.412671 2.425722 4.292023 0.000000 10.942352 8.619592 9.157402 8.988368 9.556536 11.845722 10.761211 9.286338 12.175318 11.634670 13.166156 7.268343 9.491619 6.422342 6.996328 9.232173 4.656703 5.076700 5.790282 3.409463 2.147081 3.865927 1.084367 3.393296 2.152792 11.082390 9.042008 12.407553 11.470406 13.120278 12.581671 11.500404 10.860912 13.984901 13.458963 13.185083 10.357804 9.842787 6.933105 7.892691 9.370189 4.589444 5.899514 2.465682 4.950012 0.000000 10.400229 8.572036 10.080287 10.361788 11.161375 12.064095 10.758188 9.599739 12.845853 11.925061 13.042776 7.267935 10.584581 7.006554 6.416866 10.994752 4.656482 5.787557 5.077243 3.409642 3.866137 2.147231 3.393316 1.084387 2.152777 11.082584 9.370863 13.037841 12.458473 13.841583 12.949594 11.450284 11.468657 13.998686 13.281056 12.742068 9.620718 10.649256 7.882378 6.971170 11.491563 5.898219 4.593137 4.950138 2.465578 4.292757 0.000000 11.689875 9.573429 10.609811 10.638916 11.326879 12.998171 11.790405 10.439968 13.560645 12.789194 14.167702 8.193957 11.028028 7.599635 7.591536 11.068960 5.382396 6.223606 6.225266 3.899145 3.399556 3.399482 2.154693 2.154662 1.084023 12.122284 10.178086 13.781586 12.993237 14.538135 13.778757 12.466828 12.150046 15.061092 14.444528 14.014828 10.992982 11.238882 8.305173 8.331314 11.357299 5.975000 5.977225 4.290829 4.290675 2.483843 2.483804 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9604,-2.4672,-.0186;1.0107,-.835,-.8068;2.1464,1.1435,-.2441;2.0964,2.0552,.7636;2.4183,3.0823,-1.228;4.5696,-.7557,.5128;3.2854,-1.1073,-.2885;2.0191,-.2806,.0248;5.1555,.6008,.0725;4.2874,-.7383,2.0262;5.6151,-1.8469,.1973;-.3249,-.6082,-.5242;2.3356,1.7798,-1.4225;-.7908,.2424,.4766;-1.227,-1.3016,-1.332;2.2691,3.1983,.1218;-3.0922,-.3112,-.1253;-2.1661,.3766,.6657;-2.5916,-1.1531,-1.1313;-4.5517,-.1547,.0874;-5.1092,1.1035,.3591;-5.4112,-1.2614,.0222;-6.4791,1.25,.5608;-6.7815,-1.1152,.2214;-7.3218,.1413,.4923;3.5025,-.9776,-1.3602;1.7607,-.3783,1.0794;5.287,.6474,-1.0128;4.5471,1.4486,.3843;6.1414,.7285,.5276;5.2257,-.6319,2.5774;3.8117,-1.6692,2.3433;3.6467,.1016,2.3081;6.5569,-1.6075,.6988;5.8121,-1.9029,-.8783;5.2822,-2.8292,.5311;2.1461,-2.6717,-.4924;2.3915,1.2621,-2.3667;-.1141,.8061,1.1037;-.8428,-1.9436,-2.1156;2.2823,4.1442,.641;-2.519,1.0222,1.4615;-3.2813,-1.6814,-1.7794;-4.4665,1.9763,.3881;-4.9985,-2.247,-.1621;-6.8902,2.2331,.7617;-7.4269,-1.9854,.1747;-8.3885,.2553,.6482; 0.5272636 0.0925059 0.0844323 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= 688 RedAO= T EigKep= 1.08D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 7.67D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.01080586989 -1091.01080586992 -0.000000000032 -1091.01080587 2 1.086335799339e+03 -6.781272310438e+03 2.482307802547e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7225 262.54 0.1213 0.000 88 91 0.22889 90 91 -0.34244 90 92 0.54438 90 93 -0.11615 -1090.83725736 2 Singlet-A 4.7633 260.29 0.4882 0.000 88 91 0.12171 90 91 0.60480 90 92 0.31529 3 Singlet-A 4.8850 253.80 0.0021 0.000 89 91 0.37485 90 93 -0.11502 90 94 0.56610 4 Singlet-A 5.0238 246.80 0.0007 0.000 90 92 0.15080 90 93 0.66845 90 94 0.12493 5 Singlet-A 5.4942 225.67 0.0086 0.000 87 94 -0.10481 89 91 -0.24214 90 94 0.16854 90 95 0.59069 90 96 0.17651 6 Singlet-A 5.5561 223.15 0.0261 0.000 87 94 0.22815 88 91 0.13065 89 91 0.45841 90 94 -0.31099 90 95 0.29720 7 Singlet-A 5.6904 217.88 0.0043 0.000 87 91 0.44743 89 92 -0.14462 90 96 -0.21545 90 97 -0.43913 90 98 -0.11539 8 Singlet-A 5.7048 217.33 0.0172 0.000 87 92 -0.25224 88 91 0.38028 89 92 0.46726 89 93 -0.10808 90 92 -0.16011 9 Singlet-A 5.7153 216.93 0.0235 0.000 87 92 0.23454 88 91 -0.34719 89 92 0.47306 89 93 -0.10329 90 92 0.13613 90 97 -0.13494 10 Singlet-A 5.7537 215.48 0.0020 0.000 87 91 0.19476 90 95 -0.15986 90 96 0.60445 90 98 -0.21522 PT55556.800S Fri Jul 2 19:05:49 2021 -19.18455 -19.13750 -14.41686 -14.35655 -14.32128 -10.29840 -10.25569 -10.25354 -10.24785 -10.23425 -10.19792 -10.19384 -10.19350 -10.18995 -10.18950 -10.18846 -10.18811 -10.18237 -10.18220 -10.18158 -10.18134 -10.18078 -10.16320 -10.15986 -10.15794 -1.11711 -1.08901 -1.04304 -0.92406 -0.88381 -0.86704 -0.85651 -0.82872 -0.79486 -0.76998 -0.76074 -0.75470 -0.72489 -0.69470 -0.69043 -0.68043 -0.65466 -0.64086 -0.63651 -0.61405 -0.60669 -0.59327 -0.57850 -0.55156 -0.54760 -0.53820 -0.53528 -0.50375 -0.49611 -0.49148 -0.48322 -0.47066 -0.46146 -0.45532 -0.45286 -0.44872 -0.44355 -0.44033 -0.43487 -0.42994 -0.42637 -0.41671 -0.40195 -0.39491 -0.39047 -0.38699 -0.38277 -0.37866 -0.36978 -0.36233 -0.35533 -0.35467 -0.35100 -0.34540 -0.34127 -0.33584 -0.33083 -0.31438 -0.29729 -0.29595 -0.28538 -0.27755 -0.27195 -0.26396 -0.23190 -0.04201 -0.03093 -0.02557 -0.02191 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3.21460 3.23195 3.23657 3.24475 3.28316 3.29967 3.32710 3.35767 3.36116 3.37603 3.38512 3.40729 3.45390 3.49287 3.51260 3.52569 3.54114 3.57357 3.58609 3.62605 3.63793 3.64410 3.67407 3.69023 3.71663 3.78115 3.79146 3.80249 3.80483 3.82376 3.83012 3.83959 3.85690 3.91900 3.93065 3.94363 3.96898 3.97917 4.01638 4.03461 4.03614 4.07127 4.13014 4.14695 4.15449 4.17826 4.18646 4.21823 4.23505 4.28421 4.29628 4.34065 4.48312 4.49675 4.66536 4.79547 4.82895 4.86197 5.06020 5.11163 5.13923 5.41449 5.44193 5.47240 5.66770 5.83659 23.58056 23.72321 23.77481 23.79252 23.81122 23.93759 23.94132 23.95374 23.95804 23.95849 23.97078 23.98010 23.99862 24.00562 24.03611 24.07605 24.09456 24.10251 24.17654 24.19279 35.49694 35.52770 35.68910 49.95146 49.96544 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 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.223080 -0.028064 0.214407 -0.206468 -0.070558 0.494086 -0.404866 -0.578359 -0.576577 -0.484107 -0.532992 0.088733 -0.056480 -0.156681 -0.265572 -0.134326 1.096026 -0.460535 -0.486121 1.301898 -0.657303 -0.711748 -0.221919 -0.154711 -0.264559 0.172251 0.210801 0.147732 0.152170 0.148214 0.147174 0.170335 0.152576 0.139418 0.136460 0.166146 0.260876 0.161727 0.168164 0.122399 0.139742 0.126866 0.128486 0.126855 0.123339 0.126148 0.125427 0.126571 -0.00000 -0.8869 -1.1728 -0.2188 1.4866 -141.2362 -154.5790 -152.3641 -0.3527 -0.7894 10.3961 8.1569 -5.1859 -2.9710 -0.3527 -0.7894 10.3961 -41.7144 -12.3512 -16.5260 -45.4312 -4.2383 15.0534 30.6947 -17.4936 19.7835 1.5309 -13723.4451 -2127.9733 -806.6361 14.0806 -75.3217 -12.6562 155.9977 -0.9424 24.8815 -2792.1167 -2702.0291 -527.6295 102.1917 59.9661 -37.4394 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLEROVIO PAULAPLA 2021-07-02T00:00:00.000 0 Electronic spectrum bitertanol_RSCONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0108059 RMSD=5.771e-09 PG=C01 [X(C20H23N3O2)] 0 3.0197180995 2.3765646126 0.6846668289 0 1.0906477147 0.5630143706 0.9609234869 0 2.1964585661 -1.1140946794 -0.2577576414 0 2.1071664174 -1.6456281139 -1.506219841 0 2.4928721635 -3.2664614195 0.0264846681 0 4.60120574 0.9445531797 -0.4332442346 0 3.3472868465 1.0055169187 0.4827184559 0 2.0668456397 0.3184838926 -0.04050855 0 5.1954357424 -0.4773299944 -0.482146479 0 4.2665813616 1.4221343782 -1.8580679078 0 5.6623428996 1.8792340244 0.1863197384 0 -0.2550797686 0.4322999657 0.665658015 0 2.4233096338 -2.1001990878 0.6398782656 0 -0.7595118826 -0.046542032 -0.5419543092 0 -1.1252271248 0.8165325631 1.6866038887 0 2.2963943343 -2.9347198074 -1.2807379021 0 -3.0358941224 0.2636386965 0.286818293 0 -2.1411672087 -0.1206329138 -0.7172080031 0 -2.4966466961 0.732805458 1.4953244839 0 -4.5026903585 0.1756221278 0.084842131 0 -5.075359042 -0.9278535412 -0.5648014647 0 -5.3539667471 1.1939641219 0.5386606489 0 -6.4521685083 -1.0093526277 -0.7561978383 0 -6.7311127221 1.1118646107 0.3497394445 0 -7.2865651989 0.009933498 -0.2992153609 0 3.6008156869 0.5332466295 1.4445855448 0 1.7725437321 0.7546657553 -0.9953442796 0 5.3642564467 -0.8761181349 0.5227283074 0 4.5724868674 -1.1802376663 -1.0334839499 0 6.1643446393 -0.4421858029 -0.9875722137 0 5.1846710538 1.5085813325 -2.4455883473 0 3.7847535698 2.402263883 -1.83605488 0 3.6123998153 0.7166727579 -2.3774389543 0 6.5849589516 1.8237358365 -0.3979172443 0 5.8967669358 1.580999001 1.2134097472 0 5.3228362785 2.9143137291 0.2045523104 0 2.2233718089 2.4089958894 1.2269939711 0 2.514518373 -1.9200963628 1.699079516 0 -0.1077479587 -0.3690681393 -1.3419964869 0 -0.710977333 1.168980133 2.623703362 0 2.2869639818 -3.6581037968 -2.081442225 0 -2.5246068517 -0.4722671846 -1.6680570507 0 -3.1608533799 1.0148988916 2.3040270948 0 -4.4383626169 -1.7385227785 -0.9003379854 0 -4.9303408244 2.0675412513 1.0214563774 0 -6.8747298869 -1.8751040502 -1.2539602702 0 -7.370220493 1.9143213969 0.7011635942 0 -8.3585519422 -0.0539088926 -0.4471182036 Gaussian 16 2-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0197,2.3766,.6847;1.0906,.563,.9609;2.1965,-1.1141,-.2578;2.1072,-1.6456,-1.5062;2.4929,-3.2665,.0265;4.6012,.9446,-.4332;3.3473,1.0055,.4827;2.0668,.3185,-.0405;5.1954,-.4773,-.4821;4.2666,1.4221,-1.8581;5.6623,1.8792,.1863;-.2551,.4323,.6657;2.4233,-2.1002,.6399;-.7595,-.0465,-.542;-1.1252,.8165,1.6866;2.2964,-2.9347,-1.2807;-3.0359,.2636,.2868;-2.1412,-.1206,-.7172;-2.4966,.7328,1.4953;-4.5027,.1756,.0848;-5.0754,-.9279,-.5648;-5.354,1.194,.5387;-6.4522,-1.0094,-.7562;-6.7311,1.1119,.3497;-7.2866,.0099,-.2992;3.6008,.5332,1.4446;1.7725,.7547,-.9953;5.3643,-.8761,.5227;4.5725,-1.1802,-1.0335;6.1643,-.4422,-.9876;5.1847,1.5086,-2.4456;3.7848,2.4023,-1.8361;3.6124,.7167,-2.3774;6.585,1.8237,-.3979;5.8968,1.581,1.2134;5.3228,2.9143,.2046;2.2234,2.409,1.227;2.5145,-1.9201,1.6991;-.1077,-.3691,-1.342;-.711,1.169,2.6237;2.287,-3.6581,-2.0814;-2.5246,-.4723,-1.6681;-3.1609,1.0149,2.304;-4.4384,-1.7385,-.9003;-4.9303,2.0675,1.0215;-6.8747,-1.8751,-1.254;-7.3702,1.9143,.7012;-8.3586,-.0539,-.4471; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/gas/CONF11/opt- #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 bitertanol_RS CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1332 A 1182 A 1182 1703 1332 90 90 2121.6711933969 48 48 48 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 -0.0532907155 0.000000 2.662066 0.000000 3.708183 2.349616 0.000000 4.670200 3.463843 1.359838 0.000000 5.705656 4.183813 2.191195 2.263858 0.000000 2.408627 3.796484 3.170431 3.752406 4.731708 0.000000 1.424028 2.348810 2.522987 3.538692 4.380408 1.554032 0.000000 2.381080 1.419727 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4.950138 2.465578 4.292757 0.000000 11.689875 9.573429 10.609811 10.638916 11.326879 12.998171 11.790405 10.439968 13.560645 12.789194 14.167702 8.193957 11.028028 7.599635 7.591536 11.068960 5.382396 6.223606 6.225266 3.899145 3.399556 3.399482 2.154693 2.154662 1.084023 12.122284 10.178086 13.781586 12.993237 14.538135 13.778757 12.466828 12.150046 15.061092 14.444528 14.014828 10.992982 11.238882 8.305173 8.331314 11.357299 5.975000 5.977225 4.290829 4.290675 2.483843 2.483804 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9604,-2.4672,-.0186;1.0107,-.835,-.8068;2.1464,1.1435,-.2441;2.0964,2.0552,.7636;2.4183,3.0823,-1.228;4.5696,-.7557,.5128;3.2854,-1.1073,-.2885;2.0191,-.2806,.0248;5.1555,.6008,.0725;4.2874,-.7383,2.0262;5.6151,-1.8469,.1973;-.3249,-.6082,-.5242;2.3356,1.7798,-1.4225;-.7908,.2424,.4766;-1.227,-1.3016,-1.332;2.2691,3.1983,.1218;-3.0922,-.3112,-.1253;-2.1661,.3766,.6657;-2.5916,-1.1531,-1.1313;-4.5517,-.1547,.0874;-5.1092,1.1035,.3591;-5.4112,-1.2614,.0222;-6.4791,1.25,.5608;-6.7815,-1.1152,.2214;-7.3218,.1413,.4923;3.5025,-.9776,-1.3602;1.7607,-.3783,1.0794;5.287,.6474,-1.0128;4.5471,1.4486,.3843;6.1414,.7285,.5276;5.2257,-.6319,2.5774;3.8117,-1.6692,2.3433;3.6467,.1016,2.3081;6.5569,-1.6075,.6988;5.8121,-1.9029,-.8783;5.2822,-2.8292,.5311;2.1461,-2.6717,-.4924;2.3915,1.2621,-2.3667;-.1141,.8061,1.1037;-.8428,-1.9436,-2.1156;2.2823,4.1442,.641;-2.519,1.0222,1.4615;-3.2813,-1.6814,-1.7794;-4.4665,1.9763,.3881;-4.9985,-2.247,-.1621;-6.8902,2.2331,.7617;-7.4269,-1.9854,.1747;-8.3885,.2553,.6482; 0.5272636 0.0925059 0.0844323 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= 1182 RedAO= T EigKep= 1.28D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 9.01D-07 NBFU= 1177 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1282 1278 1278 1279 1282 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.01731385970 -1091.08533500613 -0.068021146431 -1091.08530676709 0.000028239039 -1091.08560042900 -0.000293661915 -1091.08565643844 -0.000056009438 -1091.08566343326 -0.000006994816 -1091.08566401797 -0.000000584711 -1091.08566408831 -0.000000070344 -1091.08566409314 -0.000000004831 -1091.08566409370 -0.000000000553 -1091.08566409367 0.000000000028 -1091.08566409381 -0.000000000145 -1091.08566409 12 1.085985265725e+03 -6.781338675738e+03 2.482649843238e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1836679504 LenY= 1834903948 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.721068 -0.669462 0.178082 -0.840880 -0.874384 -0.521160 0.756380 0.133847 -0.464542 -0.472425 -0.216619 0.644403 0.363057 -0.354693 -0.232883 0.441931 0.459274 -0.357630 -0.321972 1.069653 -0.350664 -0.359007 -0.360414 -0.337485 -0.281349 0.147293 0.218041 0.148199 0.187265 0.141358 0.142171 0.155697 0.169018 0.147408 0.136982 0.158250 0.278861 0.212971 0.175316 0.133609 0.184146 0.140620 0.141259 0.139431 0.137053 0.131707 0.130961 0.132391 -0.00000 -0.7966 -1.2028 -0.2317 1.4612 -141.5701 -154.2277 -151.8944 -0.5609 -0.7516 9.9808 7.6606 -4.9970 -2.6636 -0.5609 -0.7516 9.9808 -35.2600 -12.3306 -16.4942 -42.7535 -4.6048 14.2092 30.1675 -17.0352 19.4914 1.7568 -13772.6303 -2123.6399 -805.8193 10.5391 -71.0271 -13.8311 151.3795 -2.1766 23.5567 -2793.1743 -2694.5412 -526.4594 97.3629 58.9664 -36.6426 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FLEROVIO PAULAPLA 2021-07-02T00:00:00.000 0 Single Point bitertanol_RS CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0856641 RMSD=7.016e-09 Dipole=-0.3077591,0.4150872,0.2519051 Quadrupole=5.7313241,-8.1200165,2.3886924,0.4861202,0.5151978,5.2805718 PG=C01 [X(C20H23N3O2)] 0 3.0197180995 2.3765646126 0.6846668289 0 1.0906477147 0.5630143706 0.9609234869 0 2.1964585661 -1.1140946794 -0.2577576414 0 2.1071664174 -1.6456281139 -1.506219841 0 2.4928721635 -3.2664614195 0.0264846681 0 4.60120574 0.9445531797 -0.4332442346 0 3.3472868465 1.0055169187 0.4827184559 0 2.0668456397 0.3184838926 -0.04050855 0 5.1954357424 -0.4773299944 -0.482146479 0 4.2665813616 1.4221343782 -1.8580679078 0 5.6623428996 1.8792340244 0.1863197384 0 -0.2550797686 0.4322999657 0.665658015 0 2.4233096338 -2.1001990878 0.6398782656 0 -0.7595118826 -0.046542032 -0.5419543092 0 -1.1252271248 0.8165325631 1.6866038887 0 2.2963943343 -2.9347198074 -1.2807379021 0 -3.0358941224 0.2636386965 0.286818293 0 -2.1411672087 -0.1206329138 -0.7172080031 0 -2.4966466961 0.732805458 1.4953244839 0 -4.5026903585 0.1756221278 0.084842131 0 -5.075359042 -0.9278535412 -0.5648014647 0 -5.3539667471 1.1939641219 0.5386606489 0 -6.4521685083 -1.0093526277 -0.7561978383 0 -6.7311127221 1.1118646107 0.3497394445 0 -7.2865651989 0.009933498 -0.2992153609 0 3.6008156869 0.5332466295 1.4445855448 0 1.7725437321 0.7546657553 -0.9953442796 0 5.3642564467 -0.8761181349 0.5227283074 0 4.5724868674 -1.1802376663 -1.0334839499 0 6.1643446393 -0.4421858029 -0.9875722137 0 5.1846710538 1.5085813325 -2.4455883473 0 3.7847535698 2.402263883 -1.83605488 0 3.6123998153 0.7166727579 -2.3774389543 0 6.5849589516 1.8237358365 -0.3979172443 0 5.8967669358 1.580999001 1.2134097472 0 5.3228362785 2.9143137291 0.2045523104 0 2.2233718089 2.4089958894 1.2269939711 0 2.514518373 -1.9200963628 1.699079516 0 -0.1077479587 -0.3690681393 -1.3419964869 0 -0.710977333 1.168980133 2.623703362 0 2.2869639818 -3.6581037968 -2.081442225 0 -2.5246068517 -0.4722671846 -1.6680570507 0 -3.1608533799 1.0148988916 2.3040270948 0 -4.4383626169 -1.7385227785 -0.9003379854 0 -4.9303408244 2.0675412513 1.0214563774 0 -6.8747298869 -1.8751040502 -1.2539602702 0 -7.370220493 1.9143213969 0.7011635942 0 -8.3585519422 -0.0539088926 -0.4471182036