Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization tebuconazole CONF28 gas EM64L-G16RevC.01 12-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 82 82 602 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C16H22ClN3O)] C1[X(C16H22ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 285.6436999999998 0 1 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2609155/Gau-120861.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2609155/" chk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/gas/CONF28/opt-b3ly #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 tebuconazole CONF28 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7302 1.4039 0.9672 1.3369 1.4467 1.3371 1.3142 1.3107 1.3441 1.5649 1.5572 1.5453 1.5326 1.5345 1.534 1.5338 1.0905 1.0943 1.0898 1.0892 1.0911 1.092 1.0902 1.0891 1.092 1.091 1.0916 1.088 1.0904 1.5059 1.0937 1.0907 1.3892 1.3918 1.0793 1.3858 1.0825 1.3851 1.0844 1.0786 1.3845 1.0812 1.3851 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 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 12 12 12 13 13 13 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 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 109.5269 120.7432 109.2196 130.0323 103.0451 102.7216 105.9189 112.1191 108.843 111.3191 109.6243 108.947 111.7813 110.9651 109.4622 108.2154 108.7271 107.5699 116.661 109.9467 109.4989 107.2905 108.2917 104.4361 112.6567 107.6524 106.7513 110.5141 111.0436 108.0122 109.4797 112.9099 113.0327 106.4269 106.8323 107.7786 111.6837 112.8864 109.6789 108.4264 107.5436 106.3501 109.4121 111.9058 113.0341 107.8903 107.021 107.3354 114.0531 107.1281 111.6517 108.1902 110.0597 105.2762 122.0587 120.1554 117.7793 110.484 123.1191 126.3935 121.5102 119.6816 118.8082 121.6854 119.6747 118.6391 114.5283 121.8937 123.5769 119.3687 120.4222 120.2082 119.1474 120.5622 120.2896 119.7871 119.7073 120.5051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 43 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 18 18 6 24 25 6 24 25 5 38 5 38 5 41 3 38 4 41 10 11 12 10 11 12 10 11 12 13 22 23 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 19 156.9372 -81.4607 39.1393 -179.1874 0.0873 62.0275 -60.0687 -175.8325 -117.078 120.8258 5.062 0.1526 179.522 179.3384 -1.2922 -0.3031 -179.9233 -0.3137 -179.6576 0.3917 -179.9952 175.8886 -63.2077 55.3642 53.7736 174.6773 -66.7507 -66.8364 54.0673 172.6392 17.8809 -104.5322 141.2721 136.3338 13.9207 -100.275 -102.6588 134.9282 20.7325 -67.0031 53.4634 173.3116 177.5699 -61.9636 57.8846 55.5309 175.9973 -64.1544 -178.8858 62.7459 -59.9295 58.6256 -59.7427 177.5819 -57.9335 -176.3018 61.0228 51.2268 -71.2577 170.3513 174.2124 51.7279 -66.6631 -68.4819 169.0336 50.6426 179.4351 -61.0427 60.286 57.0674 176.5897 -62.0816 -59.9048 59.6174 -179.0539 -77.7562 162.556 47.7866 46.0298 -73.658 171.5727 158.2329 38.5452 -76.2242 115.765 -65.1935 -125.1477 53.8939 -10.614 168.4276 179.3618 -0.5969 0.2985 -179.6602 -179.7002 -0.0212 -0.6182 179.0607 0.2689 179.9319 -179.7721 -0.1091 0.3624 -179.9665 -179.3198 0.3513 179.7246 -0.5376 0.0609 179.7987 179.9664 0.2284 0.2944 -179.4436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 623 A 602 A 949 623 1879.6678775695 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.13D-06 NBF= 602 NBsUse= 601 1.00D-06 EigRej= 9.10D-07 NBFU= 601 Berny optimization. local minimum Step number 35 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00254 0.00309 0.00331 0.00347 0.00458 0.00722 0.00777 0.01020 0.01308 0.01603 0.01961 0.02162 0.02240 0.02249 0.02275 0.02282 0.02285 0.02287 0.02297 0.02531 0.02626 0.03308 0.03749 0.04486 0.04696 0.05025 0.05076 0.05180 0.05210 0.05328 0.05372 0.05424 0.05600 0.05622 0.05644 0.05677 0.05839 0.06504 0.07200 0.07609 0.08986 0.09235 0.09570 0.09731 0.12824 0.13103 0.13236 0.14460 0.14925 0.15768 0.15903 0.15936 0.15973 0.15998 0.16000 0.16002 0.16006 0.16012 0.16025 0.16040 0.16061 0.16109 0.16144 0.16473 0.17326 0.18924 0.20236 0.21092 0.22011 0.23286 0.23687 0.24160 0.25002 0.25812 0.26613 0.26875 0.27470 0.27772 0.29022 0.29220 0.29743 0.30227 0.31123 0.31612 0.33953 0.34330 0.34372 0.34582 0.34639 0.34653 0.34680 0.34701 0.34764 0.34853 0.34923 0.35027 0.35054 0.35130 0.35181 0.35484 0.35705 0.35837 0.35847 0.36053 0.36084 0.36505 0.37683 0.39635 0.42882 0.43319 0.44397 0.46337 0.46923 0.48010 0.48237 0.49109 0.50427 0.53085 0.54401 0.56510 0.60339 0.63344 -2.58288559e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 3.33075 2.70141 1.83451 2.56884 2.76069 2.54781 2.50497 2.50046 2.56424 2.97948 2.96927 2.93520 2.91400 2.91781 2.91599 2.92042 2.05903 2.06663 2.05772 2.05868 2.06593 2.06718 2.06376 2.06065 2.06689 2.06596 2.06652 2.05942 2.06242 2.86006 2.06914 2.06114 2.63884 2.64399 2.03955 2.63236 2.04491 2.63134 2.05199 2.03920 2.62756 2.04586 2.62848 2.04579 1.89494 2.10775 1.90296 2.27148 1.79611 1.79488 1.84208 1.95272 1.87965 1.95995 1.92714 1.90042 1.95342 1.92948 1.90075 1.89232 1.90454 1.88186 2.03043 1.91907 1.90307 1.87923 1.88399 1.83820 1.95855 1.87915 1.86132 1.91750 1.94070 1.90441 1.90625 1.96232 1.96752 1.86517 1.87093 1.88673 1.93430 1.96237 1.91219 1.89670 1.89108 1.86467 1.91083 1.93558 1.96472 1.89407 1.87756 1.87888 1.98237 1.87236 1.92864 1.89260 1.92696 1.85531 2.13225 2.09004 2.06054 1.93039 2.14456 2.20822 2.11705 2.08433 2.08133 2.12228 2.08650 2.07440 2.00042 2.12519 2.15756 2.08067 2.10724 2.09524 2.07458 2.11142 2.09718 2.08696 2.08506 2.11117 2.75091 -1.39567 0.69216 -3.09981 -0.00169 1.03557 -1.07659 -3.11856 -2.05225 2.11877 0.07681 0.00460 3.13947 3.09732 -0.05099 -0.00171 -3.14014 -0.00525 -3.13982 0.00437 -3.14044 3.12749 -1.04427 1.02025 0.99553 3.10696 -1.11171 -1.12909 0.98234 3.04686 0.10966 -2.03167 2.24434 2.17748 0.03615 -1.97103 -1.96592 2.17594 0.16876 -1.16899 0.92094 3.03103 3.11116 -1.08209 1.02800 0.95174 3.04167 -1.13142 -3.10696 1.10894 -1.02921 1.04341 -1.02388 3.12116 -1.00192 -3.06921 1.07583 0.90592 -1.22073 2.99183 3.05327 0.92662 -1.14400 -1.17009 2.98644 0.91582 -3.10832 -1.01879 1.08747 1.03786 3.12740 -1.04953 -1.01408 1.07546 -3.10147 -1.41003 2.78202 0.76656 0.75198 -1.33916 2.92857 2.72849 0.63736 -1.37811 1.78886 -1.32356 -2.41472 0.75604 -0.38863 2.78213 -3.10543 0.00281 0.00746 3.11571 3.10116 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-0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00019 0.00022 0.00021 0.00014 -0.00006 -0.00009 -0.00007 -0.00009 0.00015 0.00018 0.00016 0.00008 0.00000 -0.00014 -0.00022 0.00002 0.00003 -0.00006 0.00002 0.00002 0.00001 -0.00003 -0.00006 -0.00004 -0.00007 -0.00010 -0.00008 -0.00008 -0.00011 -0.00010 -0.00007 -0.00008 -0.00007 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00010 -0.00011 -0.00010 -0.00010 -0.00011 -0.00010 -0.00011 -0.00012 -0.00011 -0.00005 -0.00005 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00003 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00009 -0.00009 -0.00008 -0.00009 -0.00009 -0.00009 -0.00007 -0.00007 -0.00007 0.00006 0.00005 0.00008 0.00006 0.00005 0.00008 0.00006 0.00006 0.00009 0.00017 0.00011 0.00017 0.00011 0.00013 0.00007 -0.00007 -0.00005 -0.00001 0.00001 0.00007 0.00006 0.00001 0.00000 -0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 3.33080 2.70144 1.83450 2.56887 2.76069 2.54780 2.50496 2.50046 2.56424 2.97948 2.96924 2.93520 2.91401 2.91782 2.91601 2.92041 2.05902 2.06663 2.05771 2.05868 2.06593 2.06718 2.06375 2.06065 2.06689 2.06596 2.06652 2.05942 2.06243 2.86005 2.06914 2.06114 2.63884 2.64399 2.03955 2.63237 2.04493 2.63134 2.05199 2.03921 2.62755 2.04586 2.62847 2.04579 1.89494 2.10777 1.90295 2.27145 1.79612 1.79489 1.84210 1.95273 1.87960 1.95996 1.92714 1.90043 1.95341 1.92948 1.90078 1.89231 1.90454 1.88186 2.03044 1.91906 1.90306 1.87924 1.88399 1.83820 1.95854 1.87915 1.86132 1.91748 1.94071 1.90442 1.90625 1.96231 1.96752 1.86517 1.87093 1.88673 1.93429 1.96236 1.91218 1.89671 1.89109 1.86467 1.91082 1.93558 1.96472 1.89407 1.87755 1.87888 1.98241 1.87234 1.92866 1.89259 1.92695 1.85529 2.13223 2.09006 2.06054 1.93039 2.14456 2.20822 2.11705 2.08434 2.08132 2.12227 2.08651 2.07440 2.00041 2.12520 2.15757 2.08065 2.10725 2.09524 2.07457 2.11142 2.09719 2.08695 2.08505 2.11119 2.75110 -1.39544 0.69237 -3.09967 -0.00176 1.03548 -1.07666 -3.11865 -2.05209 2.11895 0.07697 0.00468 3.13948 3.09717 -0.05122 -0.00168 -3.14011 -0.00531 -3.13980 0.00439 -3.14043 3.12745 -1.04433 1.02020 0.99546 3.10686 -1.11180 -1.12917 0.98223 3.04676 0.10959 -2.03175 2.24427 2.17745 0.03612 -1.97105 -1.96594 2.17591 0.16875 -1.16910 0.92083 3.03093 3.11106 -1.08220 1.02790 0.95163 3.04155 -1.13153 -3.10701 1.10889 -1.02925 1.04339 -1.02391 3.12114 -1.00193 -3.06923 1.07582 0.90595 -1.22070 2.99186 3.05327 0.92662 -1.14400 -1.17010 2.98644 0.91582 -3.10841 -1.01888 1.08738 1.03777 3.12731 -1.04962 -1.01415 1.07538 -3.10154 -1.40997 2.78207 0.76664 0.75204 -1.33911 2.92865 2.72856 0.63741 -1.37802 1.78903 -1.32346 -2.41455 0.75615 -0.38850 2.78220 -3.10551 0.00276 0.00745 3.11572 3.10123 -0.03672 -0.01245 3.13279 0.00396 3.13544 -3.10437 0.02712 0.00585 -3.13925 -3.13936 -0.00127 3.13197 -0.01087 0.00041 3.14075 -3.13679 0.00605 0.00828 -3.13206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000670 0.000162 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.538813e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7626 1.4295 0.9708 1.3594 1.4609 1.3482 1.3256 1.3232 1.3569 1.5767 1.5713 1.5532 1.542 1.544 1.5431 1.5454 1.0896 1.0936 1.0889 1.0894 1.0932 1.0939 1.0921 1.0904 1.0938 1.0933 1.0936 1.0898 1.0914 1.5135 1.0949 1.0907 1.3964 1.3991 1.0793 1.393 1.0821 1.3924 1.0859 1.0791 1.3904 1.0826 1.3909 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 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 12 12 12 13 13 13 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 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 108.5719 120.7649 109.0315 130.146 102.9096 102.839 105.5433 111.8826 107.6962 112.2969 110.4172 108.8861 111.9226 110.5511 108.9052 108.4222 109.1219 107.8224 116.3353 109.9548 109.038 107.672 107.9444 105.3213 112.2165 107.6673 106.6457 109.8648 111.194 109.1146 109.2201 112.4324 112.7307 106.8662 107.1961 108.1017 110.8269 112.4356 109.5601 108.6731 108.351 106.8375 109.4822 110.9003 112.5702 108.522 107.5762 107.6518 113.5816 107.2782 110.5032 108.4378 110.4066 106.3017 122.1688 119.7505 118.0603 110.6031 122.874 126.5217 121.298 119.4233 119.2515 121.5976 119.5477 118.8544 114.6159 121.7645 123.6193 119.2135 120.7357 120.0482 118.8644 120.9755 120.1598 119.574 119.4649 120.9611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 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-58.6639 178.8294 -57.4056 -175.8526 61.6407 51.9053 -69.9429 171.4192 174.9396 53.0914 -65.5465 -67.0414 171.1104 52.4725 -178.0938 -58.3721 62.3073 59.4652 179.1869 -60.1337 -58.1025 61.6192 -177.7014 -80.7886 159.3981 43.9205 43.0853 -76.728 167.7945 156.3311 36.5178 -78.9597 102.4943 -75.8345 -138.3532 43.318 -22.2668 159.4043 -177.9283 0.161 0.4276 178.5169 177.6833 -2.1072 -0.7137 179.4957 0.2268 179.6472 -177.8657 1.5547 0.3353 -179.8652 -179.8727 -0.0732 179.4471 -0.6239 0.0226 179.9516 -179.7235 0.3475 0.4754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0546666239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.427251 0.000000 8.866638 2.948697 0.000000 8.470578 2.858521 1.336914 0.000000 9.945203 4.799664 2.175438 2.236165 0.000000 7.152598 1.403908 2.490615 3.040463 4.496230 0.000000 7.347083 2.371709 3.846346 4.492822 5.936561 1.564894 0.000000 6.796349 2.458080 2.920354 3.521346 4.387795 1.557199 2.577917 0.000000 8.597595 2.400038 1.446709 2.420273 3.589947 1.545277 2.541865 2.524950 0.000000 8.331691 3.744949 4.392195 5.354869 6.330757 2.564695 1.532602 2.996358 3.090384 0.000000 8.191744 2.894310 4.310078 4.836346 6.485419 2.553849 1.534542 3.934471 2.942163 2.484756 0.000000 6.114725 2.784227 5.017078 5.430099 7.000986 2.530196 1.534047 3.085601 3.888498 2.492360 2.475753 0.000000 6.026796 2.805787 3.373189 3.468178 4.275393 2.630734 3.849103 1.533783 3.527029 4.492692 5.098187 4.006863 0.000000 4.521105 3.054428 4.613741 4.474605 5.615549 3.334261 4.213844 2.550091 4.573754 5.068326 5.419140 3.815539 1.505885 0.000000 9.736165 4.196064 1.337110 2.179936 1.310738 3.582261 4.890715 3.562325 2.523753 5.126854 5.465302 6.079593 3.888716 5.306498 0.000000 3.985957 3.146449 5.046138 4.548412 5.986249 3.941843 4.845101 3.606801 5.107637 5.969527 5.769903 4.367098 2.533430 1.389180 5.870644 0.000000 3.983389 4.043241 5.721622 5.761635 6.783558 4.104509 4.582540 3.163185 5.479427 5.204652 5.908811 3.840264 2.512106 1.391835 6.357648 2.381033 0.000000 9.166481 4.077544 2.075486 1.314206 1.344115 4.167254 5.669506 4.298323 3.464142 6.378813 6.101689 6.598808 3.985833 5.097631 2.073793 5.182670 6.398105 0.000000 2.700079 4.166574 6.378322 5.844954 7.355640 5.049088 5.682142 4.781692 6.324888 6.839317 6.523756 4.877100 3.811072 2.421268 7.248099 1.385786 2.762610 6.500308 0.000000 2.699467 4.883586 6.929210 6.840171 8.024648 5.175916 5.453952 4.452323 6.629482 6.172511 6.643772 4.402437 3.797990 2.425093 7.651390 2.767327 1.385138 7.514939 2.404659 0.000000 1.730154 4.925019 7.201274 6.865505 8.264255 5.569510 5.941864 5.116519 6.987246 6.918794 6.917972 4.882589 4.296661 2.790954 8.029295 2.391508 2.388722 7.549150 1.384543 1.385097 0.000000 6.471231 3.074442 3.960346 4.593471 5.431857 2.184620 2.552602 1.090465 3.348497 2.706055 4.070327 2.667888 2.129745 2.663839 4.560910 3.875171 2.761673 5.385194 4.836322 3.989505 4.872634 0.000000 7.790025 3.294901 2.708067 3.602502 3.917932 2.181694 3.151607 1.094251 2.501379 3.133818 4.428464 3.937554 2.145551 3.439348 2.971790 4.536127 3.999797 4.164013 5.766038 5.349501 6.096134 1.726688 0.000000 9.023919 2.619123 2.058376 2.694917 4.130947 2.180812 2.795752 3.482670 1.089828 3.508847 2.586393 4.159948 4.417879 5.297735 3.189263 5.625813 6.236303 3.831351 6.757958 7.276199 7.496603 4.233507 3.577371 0.000000 9.290390 3.345549 2.046347 3.282040 3.883846 2.186975 2.770204 2.803652 1.089164 2.732233 3.244640 4.224210 4.034670 5.188789 2.622340 5.918164 5.926927 4.107562 7.135667 7.140704 7.666114 3.449084 2.422631 1.762978 0.000000 8.649302 4.523265 5.422196 6.349820 7.398360 3.506446 2.157479 3.994761 4.062395 1.091121 2.695856 2.699866 5.444240 5.842628 6.183005 6.699033 5.812903 7.419617 7.422948 6.621708 7.378043 3.545053 4.191048 4.305556 3.699888 0.000000 9.280889 4.142894 4.081835 5.200681 5.946146 2.868450 2.200960 3.383147 2.807089 1.091965 2.756746 3.470224 4.909083 5.726362 4.670539 6.617046 6.016989 6.144555 7.607238 7.082767 7.804434 3.354345 3.215084 3.167200 2.135340 1.748372 0.000000 8.066469 4.088818 4.610370 5.595024 6.335315 2.847455 2.201115 2.669835 3.523802 1.090214 3.464330 2.777721 4.116030 4.712571 5.168141 5.801222 4.670607 6.490341 6.673585 5.704917 6.621813 2.111845 2.701719 4.189498 3.111303 1.751581 1.762940 0.000000 7.849147 2.533095 4.338262 4.561399 6.467274 2.746210 2.185406 4.236206 3.168831 3.451435 1.089110 2.799543 5.138290 5.316555 5.610684 5.402499 5.951453 5.870412 6.089846 6.582164 6.636665 4.509499 4.863486 2.635957 3.768591 3.728343 3.743306 4.336725 0.000000 9.195229 3.458460 4.088182 4.763482 6.213519 2.923824 2.202399 4.308157 2.721548 2.694882 1.091966 3.450682 5.553538 6.111797 5.135471 6.510501 6.693719 5.960338 7.385968 7.545382 7.854106 4.579690 4.561673 2.163397 2.822061 2.961160 2.513761 3.736891 1.769286 0.000000 8.409050 3.808467 5.381995 5.922335 7.556137 3.494496 2.161663 4.730721 3.987804 2.767510 1.091040 2.623366 5.923723 6.091084 6.503406 6.448374 6.387323 7.190123 7.042858 6.981535 7.283424 4.655294 5.245586 3.638895 4.156100 2.527463 3.163872 3.758953 1.758660 1.747432 0.000000 6.587102 3.786467 5.930950 6.414798 7.968414 3.481770 2.158217 4.056066 4.687780 2.692347 2.694366 1.091567 5.054952 4.815709 6.977702 5.351151 4.650848 7.607602 5.706274 5.043663 5.554323 3.508556 4.804618 4.844819 4.884384 2.438676 3.696765 3.067229 3.156662 3.655481 2.379574 0.000000 5.506233 2.472227 5.169328 5.315587 7.119613 2.795006 2.186870 3.506014 4.175919 3.459127 2.727766 1.087994 4.097283 3.648045 6.341439 3.849242 3.827922 6.518718 4.210440 4.186459 4.358560 3.290834 4.486492 4.309899 4.744159 3.696089 4.339671 3.800124 2.610407 3.783033 2.933289 1.762076 0.000000 5.592401 3.168566 5.229002 5.658495 7.027531 2.806593 2.202547 2.766285 4.268618 2.786712 3.458053 1.090381 3.536544 3.225931 6.151105 4.012633 2.961566 6.705137 4.496736 3.576501 4.297803 2.055930 3.638347 4.769359 4.535499 3.091736 3.816218 2.628882 3.807067 4.342419 3.653307 1.754212 1.754888 0.000000 6.441179 3.875864 3.923179 4.128503 4.395344 3.511477 4.658107 2.129971 4.230020 5.026654 5.995781 4.822218 1.093710 2.119479 4.093694 3.248810 2.745698 4.364430 4.423663 4.067278 4.743112 2.513262 2.304405 5.216701 4.540623 5.983168 5.383588 4.452427 6.138361 6.385157 6.795054 5.810220 5.035803 4.197114 0.000000 6.493577 2.731898 2.843186 2.616102 3.492016 2.830447 4.281782 2.185524 3.374283 5.066983 5.306961 4.632380 1.090677 2.141022 3.355228 2.629663 3.400869 3.012857 4.009933 4.559350 4.791243 3.051040 2.608109 4.169033 4.044785 6.067430 5.330599 4.853152 5.193820 5.654369 6.242408 5.715110 4.573868 4.358502 1.736192 0.000000 6.804062 0.967174 2.488310 2.037757 4.114416 1.952969 3.204669 2.806040 2.420342 4.471033 3.603748 3.745520 2.833022 3.266546 3.718038 3.182903 4.466299 3.235552 4.323075 5.346689 5.276863 3.640105 3.476488 2.611654 3.473322 5.327455 4.705240 4.781604 3.152270 3.971082 4.592088 4.751167 3.405943 4.059920 3.859131 2.383549 0.000000 10.333918 4.846217 2.128340 3.208648 2.135820 3.961106 5.060267 3.803372 2.864725 4.967634 5.691741 6.323307 4.373764 5.847493 1.079319 6.591376 6.738145 3.130751 7.960118 8.082750 8.613024 4.656051 2.964153 3.586779 2.523479 5.991571 4.370161 4.931912 6.025660 5.264738 6.656783 7.132802 6.751044 6.352059 4.423690 4.060904 4.529884 0.000000 4.830321 2.944142 4.576200 3.839524 5.383446 3.924751 5.029101 3.823899 4.837302 6.243800 5.771544 4.815028 2.745170 2.142679 5.420034 1.082544 3.367835 4.421772 2.130283 3.849783 3.366676 4.352447 4.662978 5.254544 5.754251 7.042314 6.755016 6.197482 5.281058 6.402034 6.560448 5.841355 4.237756 4.651127 3.532680 2.394320 2.671125 6.264930 0.000000 4.828785 4.503626 5.831697 6.098851 6.872191 4.218526 4.573963 3.041778 5.523000 4.870342 6.026315 3.937125 2.709172 2.146500 6.329169 3.369033 1.084370 6.692865 3.846835 2.129379 3.365305 2.389399 3.679526 6.376660 5.774075 5.458036 5.665391 4.149656 6.258428 6.739635 6.461192 4.652630 4.212017 2.922139 2.654627 3.750843 4.978269 6.538813 4.272304 0.000000 9.273697 4.691498 3.114149 2.094804 2.138561 5.016525 6.529854 5.128844 4.445983 7.348985 6.915877 7.338789 4.566144 5.493430 3.116019 5.351595 6.842934 1.078552 6.582662 7.855649 7.733876 6.197893 5.093886 4.719180 5.158413 8.377869 7.170857 7.455735 6.559082 6.831328 7.997790 8.371458 7.134455 7.431318 4.920693 3.502506 3.768823 4.143504 4.467379 7.250144 0.000000 2.845163 4.681201 6.924051 6.220152 7.836668 5.747529 6.392665 5.661404 6.932861 7.657932 7.050953 5.611424 4.678681 3.398903 7.837247 2.146369 3.843839 6.849364 1.081231 3.384233 2.142998 5.806552 6.644560 7.244234 7.826355 8.222312 8.397042 7.588838 6.473199 7.907609 7.564093 6.403736 4.805806 5.372607 5.331593 4.689890 4.727628 8.633596 2.454995 4.928052 6.790108 0.000000 2.845370 5.786081 7.809518 7.819758 8.927441 5.946633 6.031861 5.162219 7.423198 6.576329 7.251105 4.867498 4.659049 3.403332 8.491476 3.848595 2.147292 8.496878 3.384721 1.081277 2.144393 4.520219 5.993022 8.089889 7.835878 6.902037 7.539406 6.024097 7.283606 8.174141 7.466468 5.328023 4.772588 3.959760 4.798588 5.510023 6.322385 8.833636 4.931048 2.454760 8.875875 4.277356 0.000000 C16H22ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4478351 0.1649217 0.1367779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.691807 0.000000 9.181481 2.948823 0.000000 8.937021 2.825484 1.359374 0.000000 10.423862 4.804212 2.196387 2.257625 0.000000 7.188160 1.429525 2.502542 3.040669 4.516214 0.000000 7.078302 2.395282 3.880702 4.514700 5.982168 1.576672 0.000000 6.801306 2.487320 2.922331 3.487565 4.374973 1.571272 2.614317 0.000000 8.717903 2.409560 1.460894 2.452295 3.624744 1.553243 2.570431 2.541933 0.000000 7.929074 3.783080 4.428830 5.388420 6.389344 2.584411 1.542024 3.074318 3.105475 0.000000 7.923862 2.871340 4.360204 4.870743 6.556008 2.564984 1.544040 3.971818 2.991885 2.503344 0.000000 5.668217 2.823896 5.039356 5.430629 7.017174 2.538412 1.543077 3.083424 3.916322 2.513533 2.494715 0.000000 6.072145 2.794214 3.546590 3.575086 4.482522 2.647961 3.808095 1.545420 3.641508 4.524334 5.059396 3.841073 0.000000 4.559646 3.189714 4.857367 4.746182 5.930742 3.375272 4.092709 2.559365 4.706489 4.952720 5.316271 3.528248 1.513476 0.000000 10.072681 4.212017 1.348244 2.204756 1.323186 3.607461 4.941700 3.575712 2.547897 5.185419 5.539456 6.110219 4.116452 5.580026 0.000000 4.024955 3.091121 5.332661 4.939630 6.497933 3.809014 4.427452 3.520582 5.157643 5.589211 5.340238 3.689048 2.547752 1.396414 6.247478 0.000000 4.021215 4.373028 5.941432 6.009811 6.975173 4.290605 4.678381 3.259744 5.667923 5.234620 6.033150 3.867043 2.519878 1.399142 6.542831 2.397018 0.000000 9.725788 4.059685 2.100047 1.325572 1.356937 4.175441 5.700308 4.262257 3.501387 6.423996 6.151595 6.599507 4.128548 5.414799 2.095246 5.715321 6.626493 0.000000 2.731125 4.209839 6.677126 6.284136 7.890167 4.943440 5.238167 4.707403 6.377617 6.374316 6.058235 4.155528 3.829685 2.431336 7.623741 1.392987 2.778583 7.082852 0.000000 2.730041 5.232389 7.177007 7.164335 8.292209 5.325720 5.451395 4.513670 6.799532 6.059721 6.679804 4.313245 3.813184 2.436812 7.869957 2.786013 1.392446 7.844607 2.420322 0.000000 1.762555 5.148437 7.478599 7.265663 8.678875 5.586434 5.686521 5.098923 7.092142 6.571362 6.677241 4.432026 4.309824 2.797116 8.328397 2.400915 2.396566 8.026936 1.390445 1.390931 0.000000 6.429166 3.185467 3.914524 4.564624 5.367674 2.196514 2.578597 1.089591 3.302062 2.699418 4.103213 2.733452 2.144265 2.656504 4.495174 3.743211 2.884502 5.340378 4.705150 4.048098 4.814411 0.000000 7.791423 3.254952 2.572483 3.405600 3.725835 2.187676 3.279278 1.093611 2.478256 3.375497 4.545539 4.024571 2.150749 3.440823 2.841020 4.484352 4.046463 3.938385 5.716560 5.376512 6.074869 1.735772 0.000000 9.152300 2.602857 2.070136 2.734022 4.173928 2.178919 2.815741 3.493246 1.088897 3.507781 2.631255 4.193215 4.499839 5.416444 3.214293 5.636857 6.444271 3.879715 6.783332 7.472427 7.605905 4.200805 3.556771 0.000000 9.287073 3.362773 2.057377 3.314218 3.916750 2.196101 2.810727 2.826247 1.089407 2.757590 3.326567 4.256924 4.159052 5.274108 2.643454 5.914960 6.044008 4.143965 7.105023 7.212147 7.666825 3.356974 2.470521 1.774655 0.000000 8.062987 4.555437 5.467708 6.388412 7.465841 3.525055 2.164011 4.061227 4.090425 1.093242 2.720461 2.713910 5.434224 5.652414 6.252204 6.192572 5.787527 7.470435 6.792854 6.418483 6.883131 3.544310 4.434340 4.323177 3.746001 0.000000 8.956369 4.163324 4.128209 5.247132 6.032412 2.887308 2.204955 3.482219 2.818437 1.093904 2.759972 3.487756 5.011196 5.688154 4.752056 6.349516 6.081839 6.211853 7.253909 7.015555 7.540133 3.335350 3.484093 3.145580 2.173346 1.756632 0.000000 7.661265 4.136894 4.615957 5.602115 6.355327 2.855016 2.207245 2.739577 3.508250 1.092094 3.481832 2.800615 4.151164 4.588200 5.188011 5.454020 4.658045 6.503062 6.239788 5.547894 6.266246 2.082675 2.950913 4.164906 3.085598 1.758920 1.769649 0.000000 7.683820 2.477586 4.389241 4.591863 6.532240 2.745541 2.184124 4.239286 3.227797 3.464314 1.090447 2.794302 5.052485 5.214665 5.681398 4.976017 6.095816 5.914448 5.665997 6.677444 6.470631 4.538678 4.909456 2.711398 3.853848 3.745488 3.748850 4.344259 0.000000 8.968365 3.403496 4.121491 4.784086 6.281158 2.915957 2.206670 4.345167 2.748449 2.717065 1.093752 3.469555 5.556153 6.053338 5.203224 6.173596 6.819006 6.003395 7.009290 7.586274 7.658622 4.582830 4.681343 2.171934 2.903982 3.004711 2.519495 3.752521 1.774566 0.000000 7.983969 3.803509 5.431100 5.959363 7.626354 3.509632 2.170155 4.772467 4.032230 2.775104 1.093260 2.655403 5.863958 5.931101 6.575580 5.911197 6.476995 7.241541 6.428039 6.953265 6.917891 4.697622 5.390065 3.680104 4.228929 2.540377 3.150164 3.774393 1.770580 1.756198 0.000000 5.910711 3.805658 5.963611 6.419122 8.001738 3.494490 2.168531 4.080872 4.723660 2.735235 2.699676 1.093557 4.901568 4.493803 7.027588 4.590382 4.631790 7.616954 4.820528 4.856998 4.936844 3.590549 4.950847 4.878536 4.938853 2.477920 3.731745 3.125782 3.129115 3.676396 2.396393 0.000000 5.181529 2.462043 5.149313 5.265790 7.081704 2.763244 2.183706 3.436601 4.176998 3.473385 2.748790 1.089797 3.832456 3.316925 6.324622 3.067626 3.877786 6.464008 3.446122 4.188188 3.979917 3.332941 4.467641 4.330471 4.753298 3.719281 4.345855 3.808207 2.604255 3.794719 2.991061 1.772199 0.000000 5.145450 3.249401 5.244306 5.660666 7.030375 2.821026 2.205667 2.761092 4.284070 2.786138 3.473301 1.091385 3.368184 2.910181 6.166212 3.370894 2.948122 6.701602 3.810364 3.436167 3.824281 2.132778 3.716706 4.791390 4.538225 3.076468 3.819100 2.630291 3.807223 4.353587 3.675225 1.762893 1.760709 0.000000 6.507078 3.846152 4.009176 4.118569 4.486015 3.524976 4.667092 2.142987 4.306029 5.128918 5.997935 4.729427 1.094943 2.130200 4.237287 3.329883 2.691051 4.368454 4.500552 4.049128 4.773652 2.553175 2.302281 5.265547 4.649542 6.057747 5.549661 4.568884 6.077269 6.421146 6.791856 5.744015 4.831830 4.106217 0.000000 6.556600 2.560854 3.118660 2.780090 3.878415 2.800397 4.190107 2.181459 3.525997 5.095225 5.202472 4.381055 1.090709 2.152076 3.748393 2.675981 3.397571 3.278101 4.058058 4.573106 4.819694 3.048659 2.616585 4.261506 4.239736 6.045486 5.455613 4.896987 5.012850 5.619943 6.111649 5.473381 4.178449 4.126846 1.748998 0.000000 7.258808 0.970783 2.464553 1.982345 4.096132 1.967219 3.226464 2.812072 2.414056 4.498638 3.594187 3.783503 2.872871 3.522635 3.706514 3.406982 4.828343 3.200607 4.636084 5.771700 5.675820 3.717727 3.357746 2.586969 3.468932 5.354035 4.715571 4.810979 3.128208 3.920394 4.597793 4.773449 3.402960 4.130980 3.829092 2.284775 0.000000 10.571989 4.874472 2.135951 3.233348 2.148361 3.995278 5.123215 3.844467 2.884097 5.040115 5.779839 6.368177 4.623800 6.092160 1.079281 6.907993 6.888709 3.152308 8.255641 8.239006 8.831838 4.582572 2.922557 3.603250 2.542374 6.077718 4.470684 4.963151 6.108224 5.350842 6.742282 7.204054 6.750302 6.375263 4.626400 4.474985 4.526204 0.000000 4.871951 2.593362 4.862140 4.259387 6.016884 3.634248 4.434495 3.666868 4.801889 5.751446 5.117456 3.957079 2.754704 2.146074 5.861010 1.082122 3.380503 5.071989 2.141157 3.867812 3.378788 4.148783 4.568200 5.144541 5.695515 6.414741 6.389319 5.775641 4.582611 5.871798 5.796539 4.901075 3.202615 3.901795 3.647308 2.462461 2.704048 6.640132 0.000000 4.869463 4.895175 6.000671 6.255475 6.905178 4.511035 4.899928 3.223435 5.754558 5.150274 6.371546 4.278753 2.711248 2.152945 6.416179 3.384494 1.085868 6.767712 3.864405 2.139478 3.376791 2.678866 3.779802 6.642530 5.950937 5.730906 5.932854 4.386154 6.591728 7.057677 6.819742 5.001135 4.530786 3.263916 2.529621 3.726206 5.322266 6.611488 4.283053 0.000000 9.949476 4.664814 3.139596 2.104195 2.151089 5.018886 6.551890 5.077266 4.484162 7.387294 6.956424 7.325845 4.671297 5.822517 3.137816 5.965455 7.076017 1.079100 7.280817 8.225609 8.300116 6.155879 4.847408 4.772766 5.195503 8.419807 7.232702 7.462764 6.592929 6.866611 8.040584 8.363258 7.063941 7.417122 4.874200 3.696002 3.733812 4.165701 5.239160 7.297672 0.000000 2.865084 4.625570 7.242309 6.712703 8.475084 5.567979 5.813823 5.555651 6.945430 7.069734 6.405051 4.727804 4.703233 3.412970 8.267274 2.157310 3.861191 7.541489 1.082625 3.398365 2.147776 5.632054 6.576716 7.211046 7.755613 7.433230 7.931892 7.059843 5.860285 7.373630 6.727957 5.301227 3.850844 4.578922 5.435128 4.755271 5.001588 8.971028 2.475235 4.946995 7.644173 0.000000 2.865059 6.206874 8.045344 8.125733 9.128436 6.163328 6.155652 5.264239 7.623518 6.566017 7.424411 4.977108 4.678476 3.419198 8.666070 3.868581 2.159298 8.774737 3.398996 1.082586 2.149361 4.642260 6.047839 8.333255 7.931070 6.824111 7.546685 5.953391 7.518353 8.328467 7.602828 5.366395 4.991324 4.025501 4.762473 5.520235 6.779956 8.943897 4.950364 2.473751 9.184327 4.288280 0.000000 C16H22ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4901031 0.1543768 0.1332330 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= 618 618 618 618 618 MxSgAt= 43 MxSgA2= 43. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1871.7212146637 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0548177331 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1863.1211281644 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0541397161 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1869.5790563450 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0548377923 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1870.7764666073 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0548343646 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1871.9346148466 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0548964557 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1870.0073063093 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0548084538 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1869.1749631979 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0548249578 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1870.7988539505 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0550201787 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1870.6045943353 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0549744646 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1871.6273870537 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0552528854 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1870.0485584187 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0550204641 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1869.0211971378 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0548026503 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1867.4119428281 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0554231235 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1868.1699380634 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0549638575 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1869.5012005407 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0549368448 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1875.7609250271 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0562841789 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1864.2344338925 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0548173658 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1882.7629410982 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0564237539 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1869.4903230184 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0551022462 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1866.7907065066 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0550073608 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1868.5269032846 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0550620706 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1869.0083412607 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0550812751 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1867.7361534201 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0550525098 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1868.1080278397 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0550452163 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1868.1423937102 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0550747754 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1868.1091327329 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0550797438 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1868.1816390170 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0551074613 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1868.2108519129 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0551209660 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1868.1750115971 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0551121384 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1868.1977252110 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0551125745 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1868.4841795382 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0551502155 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1868.4329268389 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0551472321 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1868.2865346311 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0551263587 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1868.4416567307 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0551473105 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= 602 RedAO= T EigKep= 1.06D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 618 618 618 618 618 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.28773429736 -1321.77751878836 0.510215509004 -1322.89716300199 -1.119644213629 -1322.90948969505 -0.012326693059 -1322.92412883487 -0.014639139827 -1322.92500311574 -0.000874280867 -1322.92508995622 -0.000086840478 -1322.92509734127 -0.000007385048 -1322.92509794467 -0.000000603406 -1322.92509804268 -0.000000098005 -1322.92509804950 -0.000000006819 -1322.92509805054 -0.000000001050 -1322.92509805073 -0.000000000181 -1322.92509805067 0.000000000053 -1322.92509805084 -0.000000000166 -1322.92509805 15 1.318617472203e+03 -6.858948144598e+03 2.337792363399e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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. 1.23089206e+00 8.34980659e-01 6.05312385e-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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008141035 0.010922916 0.005231416 0.008530366 0.001140804 0.010375269 -0.009765390 0.006849854 -0.000970503 0.009193862 0.005735982 0.016153191 0.004735771 -0.011182958 -0.009599104 -0.007659796 -0.000242023 -0.006841722 -0.001675292 0.001576744 0.000549978 -0.001624818 0.001653258 -0.006002297 -0.007674660 0.000646906 0.001914944 -0.004029340 0.001155050 -0.003842885 -0.002644539 -0.000805413 0.004961541 0.002796503 0.005206744 0.000281326 0.002036334 -0.003841134 -0.001789534 0.000070715 -0.001587646 -0.001041070 -0.012706953 0.001019992 -0.011759549 0.000722210 -0.005022723 0.001969939 -0.003117070 0.001017033 -0.004234763 0.014161951 -0.009350262 0.003990333 0.002659298 -0.001972154 0.004425789 -0.001110321 0.004427936 -0.003082227 -0.003582974 -0.004661223 -0.002170139 0.000312124 -0.000367035 0.000814821 -0.000605064 -0.000981988 0.000677174 0.001541762 0.000635409 0.000365609 0.000190676 0.000365342 -0.000544694 -0.000817960 0.001210766 0.000788776 -0.000386587 -0.001443387 0.000089242 0.000853432 0.000260333 -0.000916545 0.001961959 -0.000594168 0.000041046 -0.000543334 -0.001127060 -0.000632398 -0.000883131 0.001520092 0.000116874 -0.001243528 0.001011613 0.000357314 0.001065969 -0.001842564 0.000955759 0.000580755 -0.000440080 -0.000990999 0.000167399 0.000205978 -0.001622615 -0.000876671 -0.000258461 0.001399100 0.000883938 -0.001800677 -0.000288223 -0.000222108 0.000484085 0.000101358 -0.000552783 -0.000998659 0.000595620 -0.000603685 0.000114684 -0.000835355 0.000553799 -0.000121224 0.000286886 0.000829829 0.000297457 0.000874191 0.000336317 0.001181860 -0.000152874 0.016153191 0.004229499 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1322.92842174216 -1322.92846456529 -0.000042823131 -1322.92846460271 -0.000000037417 -1322.92846500061 -0.000000397901 -1322.92846503300 -0.000000032393 -1322.92846503907 -0.000000006066 -1322.92846503958 -0.000000000517 -1322.92846503958 0.000000000006 -1322.92846503969 -0.000000000109 -1322.92846503949 0.000000000196 -1322.92846503968 -0.000000000193 -1322.92846504 11 1.318058533978e+03 -6.836139684521e+03 2.326766176082e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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) PT458582.300S Thu Aug 12 23:01:18 2021 1.15173631e+00 8.02720220e-01 6.85380345e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1322.928465 2.412E-9 2.449E-6 5.6101797,-9.3727576,3.7625779,-3.7623196,2.4238746,-5.5996863 C01 [X(C16H22Cl1N3O1)] -1.4373637 -0.3616008 -0.4937943 -0.000000009 0.000004380 0.000001954 0.000001844 -0.000009680 0.000005380 -0.000005959 -0.000000219 0.000001179 0.000004350 -0.000002173 -0.000000824 0.000001145 -0.000000198 0.000004152 -0.000001203 0.000003959 -0.000008591 -0.000001553 -0.000000641 -0.000001871 0.000002506 -0.000001050 -0.000000479 -0.000001271 -0.000000141 -0.000000134 -0.000002719 -0.000000199 -0.000002583 -0.000003152 -0.000001355 -0.000000338 0.000000578 0.000003667 0.000003110 -0.000003174 0.000000455 0.000004838 -0.000001097 0.000000858 -0.000000862 -0.000000198 0.000007972 -0.000005211 -0.000000289 0.000001350 -0.000000462 -0.000000163 0.000001723 -0.000000283 0.000010869 -0.000003240 0.000001535 -0.000000554 0.000001423 0.000001577 -0.000001520 0.000000131 0.000000145 -0.000002943 -0.000001547 0.000000720 0.000000936 -0.000002683 0.000000301 -0.000000556 -0.000001629 0.000000112 0.000001071 0.000000825 0.000000427 0.000000763 -0.000000641 -0.000001597 -0.000001002 -0.000000892 -0.000001230 0.000000130 -0.000002716 -0.000001015 -0.000000615 -0.000001396 -0.000000322 -0.000000215 -0.000001135 -0.000000950 0.000000475 -0.000001284 -0.000001540 -0.000001426 -0.000000563 -0.000002080 -0.000001199 -0.000000903 -0.000001058 -0.000001459 0.000000348 0.000000108 0.000000130 0.000001077 -0.000001253 0.000000106 0.000000166 0.000000008 0.000002339 0.000000295 0.000000320 0.000003708 0.000002754 0.000000789 0.000000975 -0.000001582 0.000000183 0.000000208 0.000000709 0.000002027 0.000000157 0.000000637 0.000000612 0.000002505 0.000000161 0.000001456 -0.000001437 0.000001763 0.000001222 -0.000001084 0.000001213 0.000000525 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization tebuconazole CONF28 gas EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tebuconazole CONF28 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 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 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/tebuconazole/gas/CONF28/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7626 1.4295 0.9708 1.3594 1.4609 1.3482 1.3256 1.3232 1.3569 1.5767 1.5713 1.5532 1.542 1.544 1.5431 1.5454 1.0896 1.0936 1.0889 1.0894 1.0932 1.0939 1.0921 1.0904 1.0938 1.0933 1.0936 1.0898 1.0914 1.5135 1.0949 1.0907 1.3964 1.3991 1.0793 1.393 1.0821 1.3924 1.0859 1.0791 1.3904 1.0826 1.3909 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 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 12 12 12 13 13 13 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 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 108.5719 120.7649 109.0315 130.146 102.9096 102.839 105.5433 111.8826 107.6962 112.2969 110.4172 108.8861 111.9226 110.5511 108.9052 108.4222 109.1219 107.8224 116.3353 109.9548 109.038 107.672 107.9444 105.3213 112.2165 107.6673 106.6457 109.8648 111.194 109.1146 109.2201 112.4324 112.7307 106.8662 107.1961 108.1017 110.8269 112.4356 109.5601 108.6731 108.351 106.8375 109.4822 110.9003 112.5702 108.522 107.5762 107.6518 113.5816 107.2782 110.5032 108.4378 110.4066 106.3017 122.1688 119.7505 118.0603 110.6031 122.874 126.5217 121.298 119.4233 119.2515 121.5976 119.5477 118.8544 114.6159 121.7645 123.6193 119.2135 120.7357 120.0482 118.8644 120.9755 120.1598 119.574 119.4649 120.9611 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 43 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 18 18 6 24 25 6 24 25 5 38 5 38 5 41 3 38 4 41 10 11 12 10 11 12 10 11 12 13 22 23 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 19 157.6158 -79.9658 39.6576 -177.6061 -0.0971 59.3338 -61.6843 -178.6803 -117.5851 121.3968 4.4008 0.2635 179.8786 177.4631 -2.9218 -0.0978 -179.917 -0.3008 -179.8986 0.2505 -179.9342 179.1917 -59.832 58.4559 57.0394 178.0157 -63.6964 -64.6921 56.2841 174.5721 6.283 -116.4061 128.5913 124.7603 2.0712 -112.9314 -112.6387 124.6722 9.6695 -66.9784 52.766 173.6652 178.2563 -61.9993 58.9 54.5306 174.2749 -64.8258 -178.0155 63.5375 -58.9692 59.7831 -58.6639 178.8294 -57.4056 -175.8526 61.6407 51.9053 -69.9429 171.4192 174.9396 53.0914 -65.5465 -67.0414 171.1104 52.4725 -178.0938 -58.3721 62.3073 59.4652 179.1869 -60.1337 -58.1025 61.6192 -177.7014 -80.7886 159.3981 43.9205 43.0853 -76.728 167.7945 156.3311 36.5178 -78.9597 102.4943 -75.8345 -138.3532 43.318 -22.2668 159.4043 -177.9283 0.161 0.4276 178.5169 177.6833 -2.1072 -0.7137 179.4957 0.2268 179.6472 -177.8657 1.5547 0.3353 -179.8652 -179.8727 -0.0732 179.4471 -0.6239 0.0226 179.9516 -179.7235 0.3475 0.4754 -179.4537 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00110 0.00177 0.00310 0.00352 0.00393 0.00442 0.00570 0.00722 0.00925 0.01328 0.01538 0.01712 0.01759 0.01858 0.02066 0.02209 0.02341 0.02536 0.02571 0.02825 0.02942 0.03677 0.03826 0.03906 0.04331 0.04447 0.04504 0.04519 0.04566 0.04622 0.04627 0.04738 0.04796 0.04953 0.05409 0.05536 0.05599 0.05833 0.06986 0.07246 0.07543 0.07933 0.08140 0.08302 0.08766 0.10874 0.11284 0.11571 0.11614 0.11773 0.11848 0.11866 0.11940 0.12369 0.12584 0.12644 0.13280 0.14237 0.14480 0.14542 0.14611 0.14900 0.15788 0.15900 0.17632 0.18167 0.18575 0.18741 0.19015 0.19249 0.19451 0.20385 0.20481 0.21589 0.22589 0.23962 0.24671 0.25186 0.25483 0.26152 0.26453 0.27062 0.27126 0.28708 0.29249 0.29915 0.30814 0.32218 0.32639 0.32939 0.33062 0.33110 0.33296 0.33344 0.33579 0.33883 0.34121 0.34198 0.34311 0.34481 0.34553 0.34951 0.35062 0.35152 0.35860 0.35953 0.36017 0.36105 0.36856 0.37076 0.37580 0.40659 0.41016 0.41550 0.42749 0.44620 0.46361 0.46536 0.48216 0.49822 0.50527 0.52133 0.59912 Angle between quadratic step and forces= 72.43 degrees. 1 2 0.00013473 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 3.33075 2.70141 1.83451 2.56884 2.76069 2.54781 2.50497 2.50046 2.56424 2.97948 2.96927 2.93520 2.91400 2.91781 2.91599 2.92042 2.05903 2.06663 2.05772 2.05868 2.06593 2.06718 2.06376 2.06065 2.06689 2.06596 2.06652 2.05942 2.06242 2.86006 2.06914 2.06114 2.63884 2.64399 2.03955 2.63236 2.04491 2.63134 2.05199 2.03920 2.62756 2.04586 2.62848 2.04579 1.89494 2.10775 1.90296 2.27148 1.79611 1.79488 1.84208 1.95272 1.87965 1.95995 1.92714 1.90042 1.95342 1.92948 1.90075 1.89232 1.90454 1.88186 2.03043 1.91907 1.90307 1.87923 1.88399 1.83820 1.95855 1.87915 1.86132 1.91750 1.94070 1.90441 1.90625 1.96232 1.96752 1.86517 1.87093 1.88673 1.93430 1.96237 1.91219 1.89670 1.89108 1.86467 1.91083 1.93558 1.96472 1.89407 1.87756 1.87888 1.98237 1.87236 1.92864 1.89260 1.92696 1.85531 2.13225 2.09004 2.06054 1.93039 2.14456 2.20822 2.11705 2.08433 2.08133 2.12228 2.08650 2.07440 2.00042 2.12519 2.15756 2.08067 2.10724 2.09524 2.07458 2.11142 2.09718 2.08696 2.08506 2.11117 2.75091 -1.39567 0.69216 -3.09981 -0.00169 1.03557 -1.07659 -3.11856 -2.05225 2.11877 0.07681 0.00460 3.13947 3.09732 -0.05099 -0.00171 -3.14014 -0.00525 -3.13982 0.00437 -3.14044 3.12749 -1.04427 1.02025 0.99553 3.10696 -1.11171 -1.12909 0.98234 3.04686 0.10966 -2.03167 2.24434 2.17748 0.03615 -1.97103 -1.96592 2.17594 0.16876 -1.16899 0.92094 3.03103 3.11116 -1.08209 1.02800 0.95174 3.04167 -1.13142 -3.10696 1.10894 -1.02921 1.04341 -1.02388 3.12116 -1.00192 -3.06921 1.07583 0.90592 -1.22073 2.99183 3.05327 0.92662 -1.14400 -1.17009 2.98644 0.91582 -3.10832 -1.01879 1.08747 1.03786 3.12740 -1.04953 -1.01408 1.07546 -3.10147 -1.41003 2.78202 0.76656 0.75198 -1.33916 2.92857 2.72849 0.63736 -1.37811 1.78886 -1.32356 -2.41472 0.75604 -0.38863 2.78213 -3.10543 0.00281 0.00746 3.11571 3.10116 -0.03678 -0.01246 3.13279 0.00396 3.13543 -3.10434 0.02713 0.00585 -3.13924 -3.13937 -0.00128 3.13194 -0.01089 0.00040 3.14075 -3.13677 0.00606 0.00830 -3.13206 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00026 0.00029 0.00028 0.00015 -0.00003 -0.00008 -0.00005 -0.00008 0.00014 0.00017 0.00015 0.00005 -0.00002 -0.00016 -0.00022 0.00001 0.00002 -0.00004 0.00003 0.00002 0.00000 -0.00002 -0.00005 -0.00004 -0.00005 -0.00008 -0.00008 -0.00007 -0.00010 -0.00009 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00002 0.00003 -0.00013 -0.00013 -0.00012 -0.00011 -0.00011 -0.00010 -0.00012 -0.00013 -0.00012 -0.00007 -0.00007 -0.00007 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00009 0.00007 0.00007 0.00005 0.00005 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00000 0.00002 0.00003 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00026 0.00029 0.00028 0.00015 -0.00003 -0.00008 -0.00005 -0.00008 0.00014 0.00017 0.00015 0.00005 -0.00002 -0.00016 -0.00022 0.00001 0.00002 -0.00004 0.00003 0.00002 0.00000 -0.00002 -0.00005 -0.00004 -0.00005 -0.00008 -0.00008 -0.00007 -0.00010 -0.00009 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00002 0.00003 -0.00013 -0.00013 -0.00012 -0.00011 -0.00011 -0.00010 -0.00012 -0.00013 -0.00012 -0.00007 -0.00007 -0.00007 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00009 0.00007 0.00007 0.00005 0.00005 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00000 3.33076 2.70144 1.83451 2.56886 2.76069 2.54781 2.50497 2.50046 2.56424 2.97948 2.96925 2.93521 2.91401 2.91782 2.91601 2.92041 2.05902 2.06663 2.05771 2.05868 2.06593 2.06718 2.06375 2.06065 2.06689 2.06596 2.06652 2.05942 2.06242 2.86005 2.06914 2.06114 2.63884 2.64400 2.03955 2.63237 2.04492 2.63134 2.05199 2.03921 2.62756 2.04586 2.62848 2.04579 1.89494 2.10777 1.90296 2.27145 1.79612 1.79489 1.84209 1.95274 1.87961 1.95996 1.92714 1.90043 1.95342 1.92947 1.90077 1.89231 1.90455 1.88186 2.03045 1.91907 1.90307 1.87922 1.88400 1.83820 1.95853 1.87917 1.86131 1.91748 1.94072 1.90442 1.90625 1.96231 1.96753 1.86517 1.87093 1.88673 1.93429 1.96236 1.91218 1.89670 1.89109 1.86467 1.91082 1.93557 1.96472 1.89407 1.87756 1.87888 1.98237 1.87234 1.92867 1.89259 1.92696 1.85530 2.13224 2.09005 2.06054 1.93038 2.14456 2.20822 2.11705 2.08434 2.08132 2.12228 2.08650 2.07440 2.00041 2.12519 2.15757 2.08066 2.10724 2.09524 2.07458 2.11142 2.09718 2.08696 2.08506 2.11117 2.75118 -1.39538 0.69244 -3.09966 -0.00173 1.03549 -1.07665 -3.11864 -2.05210 2.11895 0.07696 0.00465 3.13946 3.09716 -0.05122 -0.00170 -3.14012 -0.00529 -3.13979 0.00439 -3.14044 3.12746 -1.04432 1.02020 0.99547 3.10688 -1.11179 -1.12916 0.98225 3.04676 0.10963 -2.03169 2.24433 2.17748 0.03616 -1.97101 -1.96591 2.17596 0.16879 -1.16912 0.92081 3.03091 3.11105 -1.08221 1.02790 0.95161 3.04154 -1.13154 -3.10703 1.10887 -1.02927 1.04336 -1.02393 3.12112 -1.00197 -3.06925 1.07579 0.90592 -1.22073 2.99184 3.05325 0.92661 -1.14401 -1.17011 2.98644 0.91581 -3.10837 -1.01884 1.08742 1.03780 3.12734 -1.04959 -1.01413 1.07540 -3.10153 -1.41002 2.78204 0.76659 0.75198 -1.33914 2.92859 2.72849 0.63737 -1.37809 1.78895 -1.32349 -2.41465 0.75609 -0.38858 2.78216 -3.10546 0.00280 0.00746 3.11571 3.10118 -0.03676 -0.01245 3.13279 0.00396 3.13544 -3.10435 0.02713 0.00585 -3.13924 -3.13937 -0.00128 3.13196 -0.01088 0.00041 3.14075 -3.13679 0.00606 0.00828 -3.13206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000699 0.000135 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.267655e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7626 1.4295 0.9708 1.3594 1.4609 1.3482 1.3256 1.3232 1.3569 1.5767 1.5713 1.5532 1.542 1.544 1.5431 1.5454 1.0896 1.0936 1.0889 1.0894 1.0932 1.0939 1.0921 1.0904 1.0938 1.0933 1.0936 1.0898 1.0914 1.5135 1.0949 1.0907 1.3964 1.3991 1.0793 1.393 1.0821 1.3924 1.0859 1.0791 1.3904 1.0826 1.3909 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 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 12 12 12 13 13 13 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 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 108.5719 120.7649 109.0315 130.146 102.9096 102.839 105.5433 111.8826 107.6962 112.2969 110.4172 108.8861 111.9226 110.5511 108.9052 108.4222 109.1219 107.8224 116.3353 109.9548 109.038 107.672 107.9444 105.3213 112.2165 107.6673 106.6457 109.8648 111.194 109.1146 109.2201 112.4324 112.7307 106.8662 107.1961 108.1017 110.8269 112.4356 109.5601 108.6731 108.351 106.8375 109.4822 110.9003 112.5702 108.522 107.5762 107.6518 113.5816 107.2782 110.5032 108.4378 110.4066 106.3017 122.1688 119.7505 118.0603 110.6031 122.874 126.5217 121.298 119.4233 119.2515 121.5976 119.5477 118.8544 114.6159 121.7645 123.6193 119.2135 120.7357 120.0482 118.8644 120.9755 120.1598 119.574 119.4649 120.9611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 8 9 18 18 6 24 25 6 24 25 5 38 5 38 5 41 3 38 4 41 10 11 12 10 11 12 10 11 12 13 22 23 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 157.6158 -79.9658 39.6576 -177.6061 -0.0971 59.3338 -61.6843 -178.6803 -117.5851 121.3968 4.4008 0.2635 179.8786 177.4631 -2.9218 -0.0978 -179.917 -0.3008 -179.8986 0.2505 -179.9342 179.1917 -59.832 58.4559 57.0394 178.0157 -63.6964 -64.6921 56.2841 174.5721 6.283 -116.4061 128.5913 124.7603 2.0712 -112.9314 -112.6387 124.6722 9.6695 -66.9784 52.766 173.6652 178.2563 -61.9993 58.9 54.5306 174.2749 -64.8258 -178.0155 63.5375 -58.9692 59.7831 -58.6639 178.8294 -57.4056 -175.8526 61.6407 51.9053 -69.9429 171.4192 174.9396 53.0914 -65.5465 -67.0414 171.1104 52.4725 -178.0938 -58.3721 62.3073 59.4652 179.1869 -60.1337 -58.1025 61.6192 -177.7014 -80.7886 159.3981 43.9205 43.0853 -76.728 167.7945 156.3311 36.5178 -78.9597 102.4943 -75.8345 -138.3532 43.318 -22.2668 159.4043 -177.9283 0.161 0.4276 178.5169 177.6833 -2.1072 -0.7137 179.4957 0.2268 179.6472 -177.8657 1.5547 0.3353 -179.8652 -179.8727 -0.0732 179.4471 -0.6239 0.0226 179.9516 -179.7235 0.3475 0.4754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1868.4416567307 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0551473105 0.000000 6.691807 0.000000 9.181481 2.948823 0.000000 8.937021 2.825484 1.359374 0.000000 10.423862 4.804212 2.196387 2.257625 0.000000 7.188160 1.429525 2.502542 3.040669 4.516214 0.000000 7.078302 2.395282 3.880702 4.514700 5.982168 1.576672 0.000000 6.801306 2.487320 2.922331 3.487565 4.374973 1.571272 2.614317 0.000000 8.717903 2.409560 1.460894 2.452295 3.624744 1.553243 2.570431 2.541933 0.000000 7.929074 3.783080 4.428830 5.388420 6.389344 2.584411 1.542024 3.074318 3.105475 0.000000 7.923862 2.871340 4.360204 4.870743 6.556008 2.564984 1.544040 3.971818 2.991885 2.503344 0.000000 5.668217 2.823896 5.039356 5.430629 7.017174 2.538412 1.543077 3.083424 3.916322 2.513533 2.494715 0.000000 6.072145 2.794214 3.546590 3.575086 4.482522 2.647961 3.808095 1.545420 3.641508 4.524334 5.059396 3.841073 0.000000 4.559646 3.189714 4.857367 4.746182 5.930742 3.375272 4.092709 2.559365 4.706489 4.952720 5.316271 3.528248 1.513476 0.000000 10.072681 4.212017 1.348244 2.204756 1.323186 3.607461 4.941700 3.575712 2.547897 5.185419 5.539456 6.110219 4.116452 5.580026 0.000000 4.024955 3.091121 5.332661 4.939630 6.497933 3.809014 4.427452 3.520582 5.157643 5.589211 5.340238 3.689048 2.547752 1.396414 6.247478 0.000000 4.021215 4.373028 5.941432 6.009811 6.975173 4.290605 4.678381 3.259744 5.667923 5.234620 6.033150 3.867043 2.519878 1.399142 6.542831 2.397018 0.000000 9.725788 4.059685 2.100047 1.325572 1.356937 4.175441 5.700308 4.262257 3.501387 6.423996 6.151595 6.599507 4.128548 5.414799 2.095246 5.715321 6.626493 0.000000 2.731125 4.209839 6.677126 6.284136 7.890167 4.943440 5.238167 4.707403 6.377617 6.374316 6.058235 4.155528 3.829685 2.431336 7.623741 1.392987 2.778583 7.082852 0.000000 2.730041 5.232389 7.177007 7.164335 8.292209 5.325720 5.451395 4.513670 6.799532 6.059721 6.679804 4.313245 3.813184 2.436812 7.869957 2.786013 1.392446 7.844607 2.420322 0.000000 1.762555 5.148437 7.478599 7.265663 8.678875 5.586434 5.686521 5.098923 7.092142 6.571362 6.677241 4.432026 4.309824 2.797116 8.328397 2.400915 2.396566 8.026936 1.390445 1.390931 0.000000 6.429166 3.185467 3.914524 4.564624 5.367674 2.196514 2.578597 1.089591 3.302062 2.699418 4.103213 2.733452 2.144265 2.656504 4.495174 3.743211 2.884502 5.340378 4.705150 4.048098 4.814411 0.000000 7.791423 3.254952 2.572483 3.405600 3.725835 2.187676 3.279278 1.093611 2.478256 3.375497 4.545539 4.024571 2.150749 3.440823 2.841020 4.484352 4.046463 3.938385 5.716560 5.376512 6.074869 1.735772 0.000000 9.152300 2.602857 2.070136 2.734022 4.173928 2.178919 2.815741 3.493246 1.088897 3.507781 2.631255 4.193215 4.499839 5.416444 3.214293 5.636857 6.444271 3.879715 6.783332 7.472427 7.605905 4.200805 3.556771 0.000000 9.287073 3.362773 2.057377 3.314218 3.916750 2.196101 2.810727 2.826247 1.089407 2.757590 3.326567 4.256924 4.159052 5.274108 2.643454 5.914960 6.044008 4.143965 7.105023 7.212147 7.666825 3.356974 2.470521 1.774655 0.000000 8.062987 4.555437 5.467708 6.388412 7.465841 3.525055 2.164011 4.061227 4.090425 1.093242 2.720461 2.713910 5.434224 5.652414 6.252204 6.192572 5.787527 7.470435 6.792854 6.418483 6.883131 3.544310 4.434340 4.323177 3.746001 0.000000 8.956369 4.163324 4.128209 5.247132 6.032412 2.887308 2.204955 3.482219 2.818437 1.093904 2.759972 3.487756 5.011196 5.688154 4.752056 6.349516 6.081839 6.211853 7.253909 7.015555 7.540133 3.335350 3.484093 3.145580 2.173346 1.756632 0.000000 7.661265 4.136894 4.615957 5.602115 6.355327 2.855016 2.207245 2.739577 3.508250 1.092094 3.481832 2.800615 4.151164 4.588200 5.188011 5.454020 4.658045 6.503062 6.239788 5.547894 6.266246 2.082675 2.950913 4.164906 3.085598 1.758920 1.769649 0.000000 7.683820 2.477586 4.389241 4.591863 6.532240 2.745541 2.184124 4.239286 3.227797 3.464314 1.090447 2.794302 5.052485 5.214665 5.681398 4.976017 6.095816 5.914448 5.665997 6.677444 6.470631 4.538678 4.909456 2.711398 3.853848 3.745488 3.748850 4.344259 0.000000 8.968365 3.403496 4.121491 4.784086 6.281158 2.915957 2.206670 4.345167 2.748449 2.717065 1.093752 3.469555 5.556153 6.053338 5.203224 6.173596 6.819006 6.003395 7.009290 7.586274 7.658622 4.582830 4.681343 2.171934 2.903982 3.004711 2.519495 3.752521 1.774566 0.000000 7.983969 3.803509 5.431100 5.959363 7.626354 3.509632 2.170155 4.772467 4.032230 2.775104 1.093260 2.655403 5.863958 5.931101 6.575580 5.911197 6.476995 7.241541 6.428039 6.953265 6.917891 4.697622 5.390065 3.680104 4.228929 2.540377 3.150164 3.774393 1.770580 1.756198 0.000000 5.910711 3.805658 5.963611 6.419122 8.001738 3.494490 2.168531 4.080872 4.723660 2.735235 2.699676 1.093557 4.901568 4.493803 7.027588 4.590382 4.631790 7.616954 4.820528 4.856998 4.936844 3.590549 4.950847 4.878536 4.938853 2.477920 3.731745 3.125782 3.129115 3.676396 2.396393 0.000000 5.181529 2.462043 5.149313 5.265790 7.081704 2.763244 2.183706 3.436601 4.176998 3.473385 2.748790 1.089797 3.832456 3.316925 6.324622 3.067626 3.877786 6.464008 3.446122 4.188188 3.979917 3.332941 4.467641 4.330471 4.753298 3.719281 4.345855 3.808207 2.604255 3.794719 2.991061 1.772199 0.000000 5.145450 3.249401 5.244306 5.660666 7.030375 2.821026 2.205667 2.761092 4.284070 2.786138 3.473301 1.091385 3.368184 2.910181 6.166212 3.370894 2.948122 6.701602 3.810364 3.436167 3.824281 2.132778 3.716706 4.791390 4.538225 3.076468 3.819100 2.630291 3.807223 4.353587 3.675225 1.762893 1.760709 0.000000 6.507078 3.846152 4.009176 4.118569 4.486015 3.524976 4.667092 2.142987 4.306029 5.128918 5.997935 4.729427 1.094943 2.130200 4.237287 3.329883 2.691051 4.368454 4.500552 4.049128 4.773652 2.553175 2.302281 5.265547 4.649542 6.057747 5.549661 4.568884 6.077269 6.421146 6.791856 5.744015 4.831830 4.106217 0.000000 6.556600 2.560854 3.118660 2.780090 3.878415 2.800397 4.190107 2.181459 3.525997 5.095225 5.202472 4.381055 1.090709 2.152076 3.748393 2.675981 3.397571 3.278101 4.058058 4.573106 4.819694 3.048659 2.616585 4.261506 4.239736 6.045486 5.455613 4.896987 5.012850 5.619943 6.111649 5.473381 4.178449 4.126846 1.748998 0.000000 7.258808 0.970783 2.464553 1.982345 4.096132 1.967219 3.226464 2.812072 2.414056 4.498638 3.594187 3.783503 2.872871 3.522635 3.706514 3.406982 4.828343 3.200607 4.636084 5.771700 5.675820 3.717727 3.357746 2.586969 3.468932 5.354035 4.715571 4.810979 3.128208 3.920394 4.597793 4.773449 3.402960 4.130980 3.829092 2.284775 0.000000 10.571989 4.874472 2.135951 3.233348 2.148361 3.995278 5.123215 3.844467 2.884097 5.040115 5.779839 6.368177 4.623800 6.092160 1.079281 6.907993 6.888709 3.152308 8.255641 8.239006 8.831838 4.582572 2.922557 3.603250 2.542374 6.077718 4.470684 4.963151 6.108224 5.350842 6.742282 7.204054 6.750302 6.375263 4.626400 4.474985 4.526204 0.000000 4.871951 2.593362 4.862140 4.259387 6.016884 3.634248 4.434495 3.666868 4.801889 5.751446 5.117456 3.957079 2.754704 2.146074 5.861010 1.082122 3.380503 5.071989 2.141157 3.867812 3.378788 4.148783 4.568200 5.144541 5.695515 6.414741 6.389319 5.775641 4.582611 5.871798 5.796539 4.901075 3.202615 3.901795 3.647308 2.462461 2.704048 6.640132 0.000000 4.869463 4.895175 6.000671 6.255475 6.905178 4.511035 4.899928 3.223435 5.754558 5.150274 6.371546 4.278753 2.711248 2.152945 6.416179 3.384494 1.085868 6.767712 3.864405 2.139478 3.376791 2.678866 3.779802 6.642530 5.950937 5.730906 5.932854 4.386154 6.591728 7.057677 6.819742 5.001135 4.530786 3.263916 2.529621 3.726206 5.322266 6.611488 4.283053 0.000000 9.949476 4.664814 3.139596 2.104195 2.151089 5.018886 6.551890 5.077266 4.484162 7.387294 6.956424 7.325845 4.671297 5.822517 3.137816 5.965455 7.076017 1.079100 7.280817 8.225609 8.300116 6.155879 4.847408 4.772766 5.195503 8.419807 7.232702 7.462764 6.592929 6.866611 8.040584 8.363258 7.063941 7.417122 4.874200 3.696002 3.733812 4.165701 5.239160 7.297672 0.000000 2.865084 4.625570 7.242309 6.712703 8.475084 5.567979 5.813823 5.555651 6.945430 7.069734 6.405051 4.727804 4.703233 3.412970 8.267274 2.157310 3.861191 7.541489 1.082625 3.398365 2.147776 5.632054 6.576716 7.211046 7.755613 7.433230 7.931892 7.059843 5.860285 7.373630 6.727957 5.301227 3.850844 4.578922 5.435128 4.755271 5.001588 8.971028 2.475235 4.946995 7.644173 0.000000 2.865059 6.206874 8.045344 8.125733 9.128436 6.163328 6.155652 5.264239 7.623518 6.566017 7.424411 4.977108 4.678476 3.419198 8.666070 3.868581 2.159298 8.774737 3.398996 1.082586 2.149361 4.642260 6.047839 8.333255 7.931070 6.824111 7.546685 5.953391 7.518353 8.328467 7.602828 5.366395 4.991324 4.025501 4.762473 5.520235 6.779956 8.943897 4.950364 2.473751 9.184327 4.288280 0.000000 C16H22ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4901031 0.1543768 0.1332330 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= 602 RedAO= T EigKep= 1.06D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 618 618 618 618 618 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.92846503969 -1322.92846504 1 1.318058534011e+03 -6.836139683989e+03 2.326766175518e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13305 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 830000000 NMat= 129 IRICut= 322 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.32% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.26D-14 1.00D-09 XBig12= 2.29D+02 5.32D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 5.55D+01 1.34D+00. 129 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 4.88D-01 7.49D-02. 129 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 1.66D-03 3.40D-03. 129 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 4.66D-06 1.72D-04. 112 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 7.99D-09 8.31D-06. 32 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 1.12D-11 2.21D-07. 3 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 1.40D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 792 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.269 -17.584 198.790 12.666 3.335 192.559 358.895 -31.427 287.572 25.676 10.376 338.984 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT147212S Fri Aug 13 01:35:11 2021 1.15173624e+00 8.02720034e-01 6.85379886e-01 2.67269356e+02 -1.75836125e+01 1.98790246e+02 1.26657683e+01 3.33457207e+00 1.92559265e+02 -4.9812 -4.1323 -0.0008 0.0004 0.0011 3.0837 19.0001 29.3712 48.2594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9189 29.3566 48.2590 61.1677 64.2038 71.4824 107.7835 125.7571 150.1887 193.8279 214.3782 234.7195 260.0588 272.1794 286.0553 287.6763 315.0643 328.3636 334.2080 362.2760 364.8543 383.5781 399.5977 407.5803 420.5417 427.6315 443.5589 484.6340 531.2996 554.5943 569.4785 605.9521 628.1844 648.7118 661.5293 691.1451 705.0002 734.0864 758.4040 791.6697 817.4018 833.2057 834.6558 858.3680 889.1581 903.2023 910.0624 938.6507 942.0495 949.6731 962.0291 971.5069 975.1946 977.6206 983.8186 1029.0258 1031.2193 1033.3674 1040.8826 1071.7011 1101.1169 1104.7684 1115.7151 1140.8904 1167.8919 1200.0517 1212.8054 1215.0067 1220.1828 1232.9096 1242.1176 1248.7606 1259.2010 1285.7763 1310.3836 1320.2896 1339.3045 1341.6161 1363.1351 1371.7162 1377.4807 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0.000002339 0.000000295 0.000000321 0.000003707 0.000002755 0.000000789 0.000000970 -0.000001581 0.000000180 0.000000207 0.000000709 0.000002025 0.000000155 0.000000636 0.000000605 0.000002504 0.000000162 0.000001456 -0.000001440 0.000001762 0.000001216 -0.000001084 0.000001213 0.000000523 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/gas/CONF28/opt-b #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 tebuconazole CONF28 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 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 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 623 A 602 A 602 949 623 82 82 1868.4416567307 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0551473105 0.000000 6.691807 0.000000 9.181481 2.948823 0.000000 8.937021 2.825484 1.359374 0.000000 10.423862 4.804212 2.196387 2.257625 0.000000 7.188160 1.429525 2.502542 3.040669 4.516214 0.000000 7.078302 2.395282 3.880702 4.514700 5.982168 1.576672 0.000000 6.801306 2.487320 2.922331 3.487565 4.374973 1.571272 2.614317 0.000000 8.717903 2.409560 1.460894 2.452295 3.624744 1.553243 2.570431 2.541933 0.000000 7.929074 3.783080 4.428830 5.388420 6.389344 2.584411 1.542024 3.074318 3.105475 0.000000 7.923862 2.871340 4.360204 4.870743 6.556008 2.564984 1.544040 3.971818 2.991885 2.503344 0.000000 5.668217 2.823896 5.039356 5.430629 7.017174 2.538412 1.543077 3.083424 3.916322 2.513533 2.494715 0.000000 6.072145 2.794214 3.546590 3.575086 4.482522 2.647961 3.808095 1.545420 3.641508 4.524334 5.059396 3.841073 0.000000 4.559646 3.189714 4.857367 4.746182 5.930742 3.375272 4.092709 2.559365 4.706489 4.952720 5.316271 3.528248 1.513476 0.000000 10.072681 4.212017 1.348244 2.204756 1.323186 3.607461 4.941700 3.575712 2.547897 5.185419 5.539456 6.110219 4.116452 5.580026 0.000000 4.024955 3.091121 5.332661 4.939630 6.497933 3.809014 4.427452 3.520582 5.157643 5.589211 5.340238 3.689048 2.547752 1.396414 6.247478 0.000000 4.021215 4.373028 5.941432 6.009811 6.975173 4.290605 4.678381 3.259744 5.667923 5.234620 6.033150 3.867043 2.519878 1.399142 6.542831 2.397018 0.000000 9.725788 4.059685 2.100047 1.325572 1.356937 4.175441 5.700308 4.262257 3.501387 6.423996 6.151595 6.599507 4.128548 5.414799 2.095246 5.715321 6.626493 0.000000 2.731125 4.209839 6.677126 6.284136 7.890167 4.943440 5.238167 4.707403 6.377617 6.374316 6.058235 4.155528 3.829685 2.431336 7.623741 1.392987 2.778583 7.082852 0.000000 2.730041 5.232389 7.177007 7.164335 8.292209 5.325720 5.451395 4.513670 6.799532 6.059721 6.679804 4.313245 3.813184 2.436812 7.869957 2.786013 1.392446 7.844607 2.420322 0.000000 1.762555 5.148437 7.478599 7.265663 8.678875 5.586434 5.686521 5.098923 7.092142 6.571362 6.677241 4.432026 4.309824 2.797116 8.328397 2.400915 2.396566 8.026936 1.390445 1.390931 0.000000 6.429166 3.185467 3.914524 4.564624 5.367674 2.196514 2.578597 1.089591 3.302062 2.699418 4.103213 2.733452 2.144265 2.656504 4.495174 3.743211 2.884502 5.340378 4.705150 4.048098 4.814411 0.000000 7.791423 3.254952 2.572483 3.405600 3.725835 2.187676 3.279278 1.093611 2.478256 3.375497 4.545539 4.024571 2.150749 3.440823 2.841020 4.484352 4.046463 3.938385 5.716560 5.376512 6.074869 1.735772 0.000000 9.152300 2.602857 2.070136 2.734022 4.173928 2.178919 2.815741 3.493246 1.088897 3.507781 2.631255 4.193215 4.499839 5.416444 3.214293 5.636857 6.444271 3.879715 6.783332 7.472427 7.605905 4.200805 3.556771 0.000000 9.287073 3.362773 2.057377 3.314218 3.916750 2.196101 2.810727 2.826247 1.089407 2.757590 3.326567 4.256924 4.159052 5.274108 2.643454 5.914960 6.044008 4.143965 7.105023 7.212147 7.666825 3.356974 2.470521 1.774655 0.000000 8.062987 4.555437 5.467708 6.388412 7.465841 3.525055 2.164011 4.061227 4.090425 1.093242 2.720461 2.713910 5.434224 5.652414 6.252204 6.192572 5.787527 7.470435 6.792854 6.418483 6.883131 3.544310 4.434340 4.323177 3.746001 0.000000 8.956369 4.163324 4.128209 5.247132 6.032412 2.887308 2.204955 3.482219 2.818437 1.093904 2.759972 3.487756 5.011196 5.688154 4.752056 6.349516 6.081839 6.211853 7.253909 7.015555 7.540133 3.335350 3.484093 3.145580 2.173346 1.756632 0.000000 7.661265 4.136894 4.615957 5.602115 6.355327 2.855016 2.207245 2.739577 3.508250 1.092094 3.481832 2.800615 4.151164 4.588200 5.188011 5.454020 4.658045 6.503062 6.239788 5.547894 6.266246 2.082675 2.950913 4.164906 3.085598 1.758920 1.769649 0.000000 7.683820 2.477586 4.389241 4.591863 6.532240 2.745541 2.184124 4.239286 3.227797 3.464314 1.090447 2.794302 5.052485 5.214665 5.681398 4.976017 6.095816 5.914448 5.665997 6.677444 6.470631 4.538678 4.909456 2.711398 3.853848 3.745488 3.748850 4.344259 0.000000 8.968365 3.403496 4.121491 4.784086 6.281158 2.915957 2.206670 4.345167 2.748449 2.717065 1.093752 3.469555 5.556153 6.053338 5.203224 6.173596 6.819006 6.003395 7.009290 7.586274 7.658622 4.582830 4.681343 2.171934 2.903982 3.004711 2.519495 3.752521 1.774566 0.000000 7.983969 3.803509 5.431100 5.959363 7.626354 3.509632 2.170155 4.772467 4.032230 2.775104 1.093260 2.655403 5.863958 5.931101 6.575580 5.911197 6.476995 7.241541 6.428039 6.953265 6.917891 4.697622 5.390065 3.680104 4.228929 2.540377 3.150164 3.774393 1.770580 1.756198 0.000000 5.910711 3.805658 5.963611 6.419122 8.001738 3.494490 2.168531 4.080872 4.723660 2.735235 2.699676 1.093557 4.901568 4.493803 7.027588 4.590382 4.631790 7.616954 4.820528 4.856998 4.936844 3.590549 4.950847 4.878536 4.938853 2.477920 3.731745 3.125782 3.129115 3.676396 2.396393 0.000000 5.181529 2.462043 5.149313 5.265790 7.081704 2.763244 2.183706 3.436601 4.176998 3.473385 2.748790 1.089797 3.832456 3.316925 6.324622 3.067626 3.877786 6.464008 3.446122 4.188188 3.979917 3.332941 4.467641 4.330471 4.753298 3.719281 4.345855 3.808207 2.604255 3.794719 2.991061 1.772199 0.000000 5.145450 3.249401 5.244306 5.660666 7.030375 2.821026 2.205667 2.761092 4.284070 2.786138 3.473301 1.091385 3.368184 2.910181 6.166212 3.370894 2.948122 6.701602 3.810364 3.436167 3.824281 2.132778 3.716706 4.791390 4.538225 3.076468 3.819100 2.630291 3.807223 4.353587 3.675225 1.762893 1.760709 0.000000 6.507078 3.846152 4.009176 4.118569 4.486015 3.524976 4.667092 2.142987 4.306029 5.128918 5.997935 4.729427 1.094943 2.130200 4.237287 3.329883 2.691051 4.368454 4.500552 4.049128 4.773652 2.553175 2.302281 5.265547 4.649542 6.057747 5.549661 4.568884 6.077269 6.421146 6.791856 5.744015 4.831830 4.106217 0.000000 6.556600 2.560854 3.118660 2.780090 3.878415 2.800397 4.190107 2.181459 3.525997 5.095225 5.202472 4.381055 1.090709 2.152076 3.748393 2.675981 3.397571 3.278101 4.058058 4.573106 4.819694 3.048659 2.616585 4.261506 4.239736 6.045486 5.455613 4.896987 5.012850 5.619943 6.111649 5.473381 4.178449 4.126846 1.748998 0.000000 7.258808 0.970783 2.464553 1.982345 4.096132 1.967219 3.226464 2.812072 2.414056 4.498638 3.594187 3.783503 2.872871 3.522635 3.706514 3.406982 4.828343 3.200607 4.636084 5.771700 5.675820 3.717727 3.357746 2.586969 3.468932 5.354035 4.715571 4.810979 3.128208 3.920394 4.597793 4.773449 3.402960 4.130980 3.829092 2.284775 0.000000 10.571989 4.874472 2.135951 3.233348 2.148361 3.995278 5.123215 3.844467 2.884097 5.040115 5.779839 6.368177 4.623800 6.092160 1.079281 6.907993 6.888709 3.152308 8.255641 8.239006 8.831838 4.582572 2.922557 3.603250 2.542374 6.077718 4.470684 4.963151 6.108224 5.350842 6.742282 7.204054 6.750302 6.375263 4.626400 4.474985 4.526204 0.000000 4.871951 2.593362 4.862140 4.259387 6.016884 3.634248 4.434495 3.666868 4.801889 5.751446 5.117456 3.957079 2.754704 2.146074 5.861010 1.082122 3.380503 5.071989 2.141157 3.867812 3.378788 4.148783 4.568200 5.144541 5.695515 6.414741 6.389319 5.775641 4.582611 5.871798 5.796539 4.901075 3.202615 3.901795 3.647308 2.462461 2.704048 6.640132 0.000000 4.869463 4.895175 6.000671 6.255475 6.905178 4.511035 4.899928 3.223435 5.754558 5.150274 6.371546 4.278753 2.711248 2.152945 6.416179 3.384494 1.085868 6.767712 3.864405 2.139478 3.376791 2.678866 3.779802 6.642530 5.950937 5.730906 5.932854 4.386154 6.591728 7.057677 6.819742 5.001135 4.530786 3.263916 2.529621 3.726206 5.322266 6.611488 4.283053 0.000000 9.949476 4.664814 3.139596 2.104195 2.151089 5.018886 6.551890 5.077266 4.484162 7.387294 6.956424 7.325845 4.671297 5.822517 3.137816 5.965455 7.076017 1.079100 7.280817 8.225609 8.300116 6.155879 4.847408 4.772766 5.195503 8.419807 7.232702 7.462764 6.592929 6.866611 8.040584 8.363258 7.063941 7.417122 4.874200 3.696002 3.733812 4.165701 5.239160 7.297672 0.000000 2.865084 4.625570 7.242309 6.712703 8.475084 5.567979 5.813823 5.555651 6.945430 7.069734 6.405051 4.727804 4.703233 3.412970 8.267274 2.157310 3.861191 7.541489 1.082625 3.398365 2.147776 5.632054 6.576716 7.211046 7.755613 7.433230 7.931892 7.059843 5.860285 7.373630 6.727957 5.301227 3.850844 4.578922 5.435128 4.755271 5.001588 8.971028 2.475235 4.946995 7.644173 0.000000 2.865059 6.206874 8.045344 8.125733 9.128436 6.163328 6.155652 5.264239 7.623518 6.566017 7.424411 4.977108 4.678476 3.419198 8.666070 3.868581 2.159298 8.774737 3.398996 1.082586 2.149361 4.642260 6.047839 8.333255 7.931070 6.824111 7.546685 5.953391 7.518353 8.328467 7.602828 5.366395 4.991324 4.025501 4.762473 5.520235 6.779956 8.943897 4.950364 2.473751 9.184327 4.288280 0.000000 C16H22ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4901031 0.1543768 0.1332330 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= 602 RedAO= T EigKep= 1.06D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 618 617 618 618 618 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.92846503961 -1322.92846503974 -0.000000000131 -1322.92846504 2 1.318058534000e+03 -6.836139683758e+03 2.326766175298e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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. PT1857.500S Fri Aug 13 01:37:47 2021 GINC-COPERNICIO PAULAPLA 13-Aug-2021 0 Wavefunction tebuconazole CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1322.928465 RMSD=2.146e-09 Dipole=-1.4373636,-0.3616008,-0.4937942 Quadrupole=5.6101801,-9.3727575,3.7625774,-3.7623194,2.4238746,-5.5996862 PG=C01 [X(C16H22Cl1N3O1)] 0 3.4563839887 4.4377071493 0.6856514172 0 -0.6271623899 -0.8380754057 1.2062790545 0 -1.6735039345 -3.1043630472 -0.3636460552 0 -0.5855556413 -3.5253068322 0.3342597736 0 -0.8632970803 -4.7902064541 -1.5149995063 0 -1.585261327 -0.6589341096 0.160574686 0 -2.4701495869 0.5683540897 0.6040069281 0 -0.8956463677 -0.4245369187 -1.2316842316 0 -2.4471938127 -1.9488011213 0.0838926356 0 -3.5523767025 0.9054144536 -0.4414652158 0 -3.166807848 0.2758616055 1.9505491182 0 -1.5578541092 1.7971170142 0.8013528377 0 0.6419607344 -0.5751421255 -1.2691653718 0 1.3824391967 0.6487832825 -0.774889397 0 -1.8149212181 -3.8723284132 -1.4627335619 0 1.9538127207 0.7084599258 0.4978809177 0 1.4785879293 1.7796112751 -1.5931688642 0 -0.1364620322 -4.5349310115 -0.3979394812 0 2.5945362332 1.8596707634 0.9502094675 0 2.1092990738 2.9426972139 -1.1591874184 0 2.6607590359 2.9711758913 0.1174373155 0 -1.1398181595 0.5695861083 -1.6049253069 0 -1.3201612766 -1.119552411 -1.9615651476 0 -2.8515022073 -2.1826664461 1.0675277475 0 -3.2694033092 -1.8317276677 -0.6211407914 0 -4.1150052186 1.7812583464 -0.1075114124 0 -4.2749450881 0.0943491926 -0.5706667135 0 -3.132848304 1.1453176806 -1.420807232 0 -2.4440651006 -0.0544025895 2.6973035679 0 -3.9484856266 -0.4837657221 1.8597779175 0 -3.6500232335 1.185183658 2.31777296 0 -2.1576058327 2.6456938522 1.1420599074 0 -0.7891829567 1.5948960193 1.546945454 0 -1.0548671367 2.0975976866 -0.1194274144 0 0.9258750842 -0.7542467861 -2.3113810692 0 0.9529658311 -1.4590328293 -0.7109010609 0 -0.3028115542 -1.7525399885 1.1751190342 0 -2.6120851152 -3.7322123723 -2.17669781 0 1.8713854477 -0.1449162854 1.1581410936 0 1.0499676278 1.7568523042 -2.5906040403 0 0.7373043601 -5.0997460694 -0.1116301129 0 3.0294566743 1.8978645763 1.9408967975 0 2.176037722 3.8126734442 -1.8000297017 Gaussian 16 13-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/gas/CONF28/opt-b #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 tebuconazole CONF28 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 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 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 623 A 602 A 602 949 623 82 82 1868.4416567307 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0551473105 0.000000 6.691807 0.000000 9.181481 2.948823 0.000000 8.937021 2.825484 1.359374 0.000000 10.423862 4.804212 2.196387 2.257625 0.000000 7.188160 1.429525 2.502542 3.040669 4.516214 0.000000 7.078302 2.395282 3.880702 4.514700 5.982168 1.576672 0.000000 6.801306 2.487320 2.922331 3.487565 4.374973 1.571272 2.614317 0.000000 8.717903 2.409560 1.460894 2.452295 3.624744 1.553243 2.570431 2.541933 0.000000 7.929074 3.783080 4.428830 5.388420 6.389344 2.584411 1.542024 3.074318 3.105475 0.000000 7.923862 2.871340 4.360204 4.870743 6.556008 2.564984 1.544040 3.971818 2.991885 2.503344 0.000000 5.668217 2.823896 5.039356 5.430629 7.017174 2.538412 1.543077 3.083424 3.916322 2.513533 2.494715 0.000000 6.072145 2.794214 3.546590 3.575086 4.482522 2.647961 3.808095 1.545420 3.641508 4.524334 5.059396 3.841073 0.000000 4.559646 3.189714 4.857367 4.746182 5.930742 3.375272 4.092709 2.559365 4.706489 4.952720 5.316271 3.528248 1.513476 0.000000 10.072681 4.212017 1.348244 2.204756 1.323186 3.607461 4.941700 3.575712 2.547897 5.185419 5.539456 6.110219 4.116452 5.580026 0.000000 4.024955 3.091121 5.332661 4.939630 6.497933 3.809014 4.427452 3.520582 5.157643 5.589211 5.340238 3.689048 2.547752 1.396414 6.247478 0.000000 4.021215 4.373028 5.941432 6.009811 6.975173 4.290605 4.678381 3.259744 5.667923 5.234620 6.033150 3.867043 2.519878 1.399142 6.542831 2.397018 0.000000 9.725788 4.059685 2.100047 1.325572 1.356937 4.175441 5.700308 4.262257 3.501387 6.423996 6.151595 6.599507 4.128548 5.414799 2.095246 5.715321 6.626493 0.000000 2.731125 4.209839 6.677126 6.284136 7.890167 4.943440 5.238167 4.707403 6.377617 6.374316 6.058235 4.155528 3.829685 2.431336 7.623741 1.392987 2.778583 7.082852 0.000000 2.730041 5.232389 7.177007 7.164335 8.292209 5.325720 5.451395 4.513670 6.799532 6.059721 6.679804 4.313245 3.813184 2.436812 7.869957 2.786013 1.392446 7.844607 2.420322 0.000000 1.762555 5.148437 7.478599 7.265663 8.678875 5.586434 5.686521 5.098923 7.092142 6.571362 6.677241 4.432026 4.309824 2.797116 8.328397 2.400915 2.396566 8.026936 1.390445 1.390931 0.000000 6.429166 3.185467 3.914524 4.564624 5.367674 2.196514 2.578597 1.089591 3.302062 2.699418 4.103213 2.733452 2.144265 2.656504 4.495174 3.743211 2.884502 5.340378 4.705150 4.048098 4.814411 0.000000 7.791423 3.254952 2.572483 3.405600 3.725835 2.187676 3.279278 1.093611 2.478256 3.375497 4.545539 4.024571 2.150749 3.440823 2.841020 4.484352 4.046463 3.938385 5.716560 5.376512 6.074869 1.735772 0.000000 9.152300 2.602857 2.070136 2.734022 4.173928 2.178919 2.815741 3.493246 1.088897 3.507781 2.631255 4.193215 4.499839 5.416444 3.214293 5.636857 6.444271 3.879715 6.783332 7.472427 7.605905 4.200805 3.556771 0.000000 9.287073 3.362773 2.057377 3.314218 3.916750 2.196101 2.810727 2.826247 1.089407 2.757590 3.326567 4.256924 4.159052 5.274108 2.643454 5.914960 6.044008 4.143965 7.105023 7.212147 7.666825 3.356974 2.470521 1.774655 0.000000 8.062987 4.555437 5.467708 6.388412 7.465841 3.525055 2.164011 4.061227 4.090425 1.093242 2.720461 2.713910 5.434224 5.652414 6.252204 6.192572 5.787527 7.470435 6.792854 6.418483 6.883131 3.544310 4.434340 4.323177 3.746001 0.000000 8.956369 4.163324 4.128209 5.247132 6.032412 2.887308 2.204955 3.482219 2.818437 1.093904 2.759972 3.487756 5.011196 5.688154 4.752056 6.349516 6.081839 6.211853 7.253909 7.015555 7.540133 3.335350 3.484093 3.145580 2.173346 1.756632 0.000000 7.661265 4.136894 4.615957 5.602115 6.355327 2.855016 2.207245 2.739577 3.508250 1.092094 3.481832 2.800615 4.151164 4.588200 5.188011 5.454020 4.658045 6.503062 6.239788 5.547894 6.266246 2.082675 2.950913 4.164906 3.085598 1.758920 1.769649 0.000000 7.683820 2.477586 4.389241 4.591863 6.532240 2.745541 2.184124 4.239286 3.227797 3.464314 1.090447 2.794302 5.052485 5.214665 5.681398 4.976017 6.095816 5.914448 5.665997 6.677444 6.470631 4.538678 4.909456 2.711398 3.853848 3.745488 3.748850 4.344259 0.000000 8.968365 3.403496 4.121491 4.784086 6.281158 2.915957 2.206670 4.345167 2.748449 2.717065 1.093752 3.469555 5.556153 6.053338 5.203224 6.173596 6.819006 6.003395 7.009290 7.586274 7.658622 4.582830 4.681343 2.171934 2.903982 3.004711 2.519495 3.752521 1.774566 0.000000 7.983969 3.803509 5.431100 5.959363 7.626354 3.509632 2.170155 4.772467 4.032230 2.775104 1.093260 2.655403 5.863958 5.931101 6.575580 5.911197 6.476995 7.241541 6.428039 6.953265 6.917891 4.697622 5.390065 3.680104 4.228929 2.540377 3.150164 3.774393 1.770580 1.756198 0.000000 5.910711 3.805658 5.963611 6.419122 8.001738 3.494490 2.168531 4.080872 4.723660 2.735235 2.699676 1.093557 4.901568 4.493803 7.027588 4.590382 4.631790 7.616954 4.820528 4.856998 4.936844 3.590549 4.950847 4.878536 4.938853 2.477920 3.731745 3.125782 3.129115 3.676396 2.396393 0.000000 5.181529 2.462043 5.149313 5.265790 7.081704 2.763244 2.183706 3.436601 4.176998 3.473385 2.748790 1.089797 3.832456 3.316925 6.324622 3.067626 3.877786 6.464008 3.446122 4.188188 3.979917 3.332941 4.467641 4.330471 4.753298 3.719281 4.345855 3.808207 2.604255 3.794719 2.991061 1.772199 0.000000 5.145450 3.249401 5.244306 5.660666 7.030375 2.821026 2.205667 2.761092 4.284070 2.786138 3.473301 1.091385 3.368184 2.910181 6.166212 3.370894 2.948122 6.701602 3.810364 3.436167 3.824281 2.132778 3.716706 4.791390 4.538225 3.076468 3.819100 2.630291 3.807223 4.353587 3.675225 1.762893 1.760709 0.000000 6.507078 3.846152 4.009176 4.118569 4.486015 3.524976 4.667092 2.142987 4.306029 5.128918 5.997935 4.729427 1.094943 2.130200 4.237287 3.329883 2.691051 4.368454 4.500552 4.049128 4.773652 2.553175 2.302281 5.265547 4.649542 6.057747 5.549661 4.568884 6.077269 6.421146 6.791856 5.744015 4.831830 4.106217 0.000000 6.556600 2.560854 3.118660 2.780090 3.878415 2.800397 4.190107 2.181459 3.525997 5.095225 5.202472 4.381055 1.090709 2.152076 3.748393 2.675981 3.397571 3.278101 4.058058 4.573106 4.819694 3.048659 2.616585 4.261506 4.239736 6.045486 5.455613 4.896987 5.012850 5.619943 6.111649 5.473381 4.178449 4.126846 1.748998 0.000000 7.258808 0.970783 2.464553 1.982345 4.096132 1.967219 3.226464 2.812072 2.414056 4.498638 3.594187 3.783503 2.872871 3.522635 3.706514 3.406982 4.828343 3.200607 4.636084 5.771700 5.675820 3.717727 3.357746 2.586969 3.468932 5.354035 4.715571 4.810979 3.128208 3.920394 4.597793 4.773449 3.402960 4.130980 3.829092 2.284775 0.000000 10.571989 4.874472 2.135951 3.233348 2.148361 3.995278 5.123215 3.844467 2.884097 5.040115 5.779839 6.368177 4.623800 6.092160 1.079281 6.907993 6.888709 3.152308 8.255641 8.239006 8.831838 4.582572 2.922557 3.603250 2.542374 6.077718 4.470684 4.963151 6.108224 5.350842 6.742282 7.204054 6.750302 6.375263 4.626400 4.474985 4.526204 0.000000 4.871951 2.593362 4.862140 4.259387 6.016884 3.634248 4.434495 3.666868 4.801889 5.751446 5.117456 3.957079 2.754704 2.146074 5.861010 1.082122 3.380503 5.071989 2.141157 3.867812 3.378788 4.148783 4.568200 5.144541 5.695515 6.414741 6.389319 5.775641 4.582611 5.871798 5.796539 4.901075 3.202615 3.901795 3.647308 2.462461 2.704048 6.640132 0.000000 4.869463 4.895175 6.000671 6.255475 6.905178 4.511035 4.899928 3.223435 5.754558 5.150274 6.371546 4.278753 2.711248 2.152945 6.416179 3.384494 1.085868 6.767712 3.864405 2.139478 3.376791 2.678866 3.779802 6.642530 5.950937 5.730906 5.932854 4.386154 6.591728 7.057677 6.819742 5.001135 4.530786 3.263916 2.529621 3.726206 5.322266 6.611488 4.283053 0.000000 9.949476 4.664814 3.139596 2.104195 2.151089 5.018886 6.551890 5.077266 4.484162 7.387294 6.956424 7.325845 4.671297 5.822517 3.137816 5.965455 7.076017 1.079100 7.280817 8.225609 8.300116 6.155879 4.847408 4.772766 5.195503 8.419807 7.232702 7.462764 6.592929 6.866611 8.040584 8.363258 7.063941 7.417122 4.874200 3.696002 3.733812 4.165701 5.239160 7.297672 0.000000 2.865084 4.625570 7.242309 6.712703 8.475084 5.567979 5.813823 5.555651 6.945430 7.069734 6.405051 4.727804 4.703233 3.412970 8.267274 2.157310 3.861191 7.541489 1.082625 3.398365 2.147776 5.632054 6.576716 7.211046 7.755613 7.433230 7.931892 7.059843 5.860285 7.373630 6.727957 5.301227 3.850844 4.578922 5.435128 4.755271 5.001588 8.971028 2.475235 4.946995 7.644173 0.000000 2.865059 6.206874 8.045344 8.125733 9.128436 6.163328 6.155652 5.264239 7.623518 6.566017 7.424411 4.977108 4.678476 3.419198 8.666070 3.868581 2.159298 8.774737 3.398996 1.082586 2.149361 4.642260 6.047839 8.333255 7.931070 6.824111 7.546685 5.953391 7.518353 8.328467 7.602828 5.366395 4.991324 4.025501 4.762473 5.520235 6.779956 8.943897 4.950364 2.473751 9.184327 4.288280 0.000000 C16H22ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4901031 0.1543768 0.1332330 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= 602 RedAO= T EigKep= 1.06D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 618 617 618 618 618 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.92846503961 -1322.92846504 1 1.318058534055e+03 -6.836139684404e+03 2.326766175890e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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 5.0443 245.79 0.0084 0.000 81 83 0.12691 81 84 -0.20080 81 85 0.26134 82 83 -0.13180 82 84 0.47227 82 85 0.34992 -1322.74308904 2 Singlet-A 5.3214 232.99 0.0214 0.000 82 83 0.68435 82 84 0.14124 3 Singlet-A 5.5244 224.43 0.1368 0.000 81 84 -0.18950 81 85 -0.10938 82 84 -0.40051 82 85 0.50981 82 87 0.10573 4 Singlet-A 5.6574 219.15 0.0077 0.000 81 84 -0.11033 82 86 0.58391 82 87 -0.30865 5 Singlet-A 5.9076 209.87 0.0056 0.000 82 86 0.35566 82 87 0.44866 82 88 -0.11959 82 89 -0.20235 82 90 0.17885 82 91 0.22535 82 92 0.11039 6 Singlet-A 5.9661 207.81 0.0046 0.000 80 83 0.21555 81 83 0.63457 81 84 0.16325 7 Singlet-A 6.0813 203.88 0.0135 0.000 77 83 -0.13890 78 83 0.56927 78 84 0.17627 80 83 0.25624 81 83 -0.17021 8 Singlet-A 6.1233 202.48 0.0041 0.000 78 83 -0.25175 79 83 -0.17106 80 83 0.58955 81 83 -0.15912 9 Singlet-A 6.1589 201.31 0.0013 0.000 82 87 -0.36974 82 89 -0.15274 82 90 0.27826 82 91 0.47935 10 Singlet-A 6.2305 199.00 0.0254 0.000 80 85 -0.12675 81 84 0.27990 81 85 -0.15761 81 86 0.26257 81 87 -0.19168 82 85 0.11566 82 88 0.38271 82 89 -0.19405 82 90 -0.17981 82 91 0.10359 PT64184.300S Fri Aug 13 02:45:21 2021 GINC-COPERNICIO PAULAPLA 13-Aug-2021 0 Electronic spectrum tebuconazole CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1322.928465 RMSD=5.229e-09 PG=C01 [X(C16H22Cl1N3O1)] 0 3.4563839887 4.4377071493 0.6856514172 0 -0.6271623899 -0.8380754057 1.2062790545 0 -1.6735039345 -3.1043630472 -0.3636460552 0 -0.5855556413 -3.5253068322 0.3342597736 0 -0.8632970803 -4.7902064541 -1.5149995063 0 -1.585261327 -0.6589341096 0.160574686 0 -2.4701495869 0.5683540897 0.6040069281 0 -0.8956463677 -0.4245369187 -1.2316842316 0 -2.4471938127 -1.9488011213 0.0838926356 0 -3.5523767025 0.9054144536 -0.4414652158 0 -3.166807848 0.2758616055 1.9505491182 0 -1.5578541092 1.7971170142 0.8013528377 0 0.6419607344 -0.5751421255 -1.2691653718 0 1.3824391967 0.6487832825 -0.774889397 0 -1.8149212181 -3.8723284132 -1.4627335619 0 1.9538127207 0.7084599258 0.4978809177 0 1.4785879293 1.7796112751 -1.5931688642 0 -0.1364620322 -4.5349310115 -0.3979394812 0 2.5945362332 1.8596707634 0.9502094675 0 2.1092990738 2.9426972139 -1.1591874184 0 2.6607590359 2.9711758913 0.1174373155 0 -1.1398181595 0.5695861083 -1.6049253069 0 -1.3201612766 -1.119552411 -1.9615651476 0 -2.8515022073 -2.1826664461 1.0675277475 0 -3.2694033092 -1.8317276677 -0.6211407914 0 -4.1150052186 1.7812583464 -0.1075114124 0 -4.2749450881 0.0943491926 -0.5706667135 0 -3.132848304 1.1453176806 -1.420807232 0 -2.4440651006 -0.0544025895 2.6973035679 0 -3.9484856266 -0.4837657221 1.8597779175 0 -3.6500232335 1.185183658 2.31777296 0 -2.1576058327 2.6456938522 1.1420599074 0 -0.7891829567 1.5948960193 1.546945454 0 -1.0548671367 2.0975976866 -0.1194274144 0 0.9258750842 -0.7542467861 -2.3113810692 0 0.9529658311 -1.4590328293 -0.7109010609 0 -0.3028115542 -1.7525399885 1.1751190342 0 -2.6120851152 -3.7322123723 -2.17669781 0 1.8713854477 -0.1449162854 1.1581410936 0 1.0499676278 1.7568523042 -2.5906040403 0 0.7373043601 -5.0997460694 -0.1116301129 0 3.0294566743 1.8978645763 1.9408967975 0 2.176037722 3.8126734442 -1.8000297017 Gaussian 16 13-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/gas/CONF28/opt-b #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 tebuconazole CONF28 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 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 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 1151 A 1025 A 1025 1477 1151 82 82 1868.4416567307 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0551473105 0.000000 6.691807 0.000000 9.181481 2.948823 0.000000 8.937021 2.825484 1.359374 0.000000 10.423862 4.804212 2.196387 2.257625 0.000000 7.188160 1.429525 2.502542 3.040669 4.516214 0.000000 7.078302 2.395282 3.880702 4.514700 5.982168 1.576672 0.000000 6.801306 2.487320 2.922331 3.487565 4.374973 1.571272 2.614317 0.000000 8.717903 2.409560 1.460894 2.452295 3.624744 1.553243 2.570431 2.541933 0.000000 7.929074 3.783080 4.428830 5.388420 6.389344 2.584411 1.542024 3.074318 3.105475 0.000000 7.923862 2.871340 4.360204 4.870743 6.556008 2.564984 1.544040 3.971818 2.991885 2.503344 0.000000 5.668217 2.823896 5.039356 5.430629 7.017174 2.538412 1.543077 3.083424 3.916322 2.513533 2.494715 0.000000 6.072145 2.794214 3.546590 3.575086 4.482522 2.647961 3.808095 1.545420 3.641508 4.524334 5.059396 3.841073 0.000000 4.559646 3.189714 4.857367 4.746182 5.930742 3.375272 4.092709 2.559365 4.706489 4.952720 5.316271 3.528248 1.513476 0.000000 10.072681 4.212017 1.348244 2.204756 1.323186 3.607461 4.941700 3.575712 2.547897 5.185419 5.539456 6.110219 4.116452 5.580026 0.000000 4.024955 3.091121 5.332661 4.939630 6.497933 3.809014 4.427452 3.520582 5.157643 5.589211 5.340238 3.689048 2.547752 1.396414 6.247478 0.000000 4.021215 4.373028 5.941432 6.009811 6.975173 4.290605 4.678381 3.259744 5.667923 5.234620 6.033150 3.867043 2.519878 1.399142 6.542831 2.397018 0.000000 9.725788 4.059685 2.100047 1.325572 1.356937 4.175441 5.700308 4.262257 3.501387 6.423996 6.151595 6.599507 4.128548 5.414799 2.095246 5.715321 6.626493 0.000000 2.731125 4.209839 6.677126 6.284136 7.890167 4.943440 5.238167 4.707403 6.377617 6.374316 6.058235 4.155528 3.829685 2.431336 7.623741 1.392987 2.778583 7.082852 0.000000 2.730041 5.232389 7.177007 7.164335 8.292209 5.325720 5.451395 4.513670 6.799532 6.059721 6.679804 4.313245 3.813184 2.436812 7.869957 2.786013 1.392446 7.844607 2.420322 0.000000 1.762555 5.148437 7.478599 7.265663 8.678875 5.586434 5.686521 5.098923 7.092142 6.571362 6.677241 4.432026 4.309824 2.797116 8.328397 2.400915 2.396566 8.026936 1.390445 1.390931 0.000000 6.429166 3.185467 3.914524 4.564624 5.367674 2.196514 2.578597 1.089591 3.302062 2.699418 4.103213 2.733452 2.144265 2.656504 4.495174 3.743211 2.884502 5.340378 4.705150 4.048098 4.814411 0.000000 7.791423 3.254952 2.572483 3.405600 3.725835 2.187676 3.279278 1.093611 2.478256 3.375497 4.545539 4.024571 2.150749 3.440823 2.841020 4.484352 4.046463 3.938385 5.716560 5.376512 6.074869 1.735772 0.000000 9.152300 2.602857 2.070136 2.734022 4.173928 2.178919 2.815741 3.493246 1.088897 3.507781 2.631255 4.193215 4.499839 5.416444 3.214293 5.636857 6.444271 3.879715 6.783332 7.472427 7.605905 4.200805 3.556771 0.000000 9.287073 3.362773 2.057377 3.314218 3.916750 2.196101 2.810727 2.826247 1.089407 2.757590 3.326567 4.256924 4.159052 5.274108 2.643454 5.914960 6.044008 4.143965 7.105023 7.212147 7.666825 3.356974 2.470521 1.774655 0.000000 8.062987 4.555437 5.467708 6.388412 7.465841 3.525055 2.164011 4.061227 4.090425 1.093242 2.720461 2.713910 5.434224 5.652414 6.252204 6.192572 5.787527 7.470435 6.792854 6.418483 6.883131 3.544310 4.434340 4.323177 3.746001 0.000000 8.956369 4.163324 4.128209 5.247132 6.032412 2.887308 2.204955 3.482219 2.818437 1.093904 2.759972 3.487756 5.011196 5.688154 4.752056 6.349516 6.081839 6.211853 7.253909 7.015555 7.540133 3.335350 3.484093 3.145580 2.173346 1.756632 0.000000 7.661265 4.136894 4.615957 5.602115 6.355327 2.855016 2.207245 2.739577 3.508250 1.092094 3.481832 2.800615 4.151164 4.588200 5.188011 5.454020 4.658045 6.503062 6.239788 5.547894 6.266246 2.082675 2.950913 4.164906 3.085598 1.758920 1.769649 0.000000 7.683820 2.477586 4.389241 4.591863 6.532240 2.745541 2.184124 4.239286 3.227797 3.464314 1.090447 2.794302 5.052485 5.214665 5.681398 4.976017 6.095816 5.914448 5.665997 6.677444 6.470631 4.538678 4.909456 2.711398 3.853848 3.745488 3.748850 4.344259 0.000000 8.968365 3.403496 4.121491 4.784086 6.281158 2.915957 2.206670 4.345167 2.748449 2.717065 1.093752 3.469555 5.556153 6.053338 5.203224 6.173596 6.819006 6.003395 7.009290 7.586274 7.658622 4.582830 4.681343 2.171934 2.903982 3.004711 2.519495 3.752521 1.774566 0.000000 7.983969 3.803509 5.431100 5.959363 7.626354 3.509632 2.170155 4.772467 4.032230 2.775104 1.093260 2.655403 5.863958 5.931101 6.575580 5.911197 6.476995 7.241541 6.428039 6.953265 6.917891 4.697622 5.390065 3.680104 4.228929 2.540377 3.150164 3.774393 1.770580 1.756198 0.000000 5.910711 3.805658 5.963611 6.419122 8.001738 3.494490 2.168531 4.080872 4.723660 2.735235 2.699676 1.093557 4.901568 4.493803 7.027588 4.590382 4.631790 7.616954 4.820528 4.856998 4.936844 3.590549 4.950847 4.878536 4.938853 2.477920 3.731745 3.125782 3.129115 3.676396 2.396393 0.000000 5.181529 2.462043 5.149313 5.265790 7.081704 2.763244 2.183706 3.436601 4.176998 3.473385 2.748790 1.089797 3.832456 3.316925 6.324622 3.067626 3.877786 6.464008 3.446122 4.188188 3.979917 3.332941 4.467641 4.330471 4.753298 3.719281 4.345855 3.808207 2.604255 3.794719 2.991061 1.772199 0.000000 5.145450 3.249401 5.244306 5.660666 7.030375 2.821026 2.205667 2.761092 4.284070 2.786138 3.473301 1.091385 3.368184 2.910181 6.166212 3.370894 2.948122 6.701602 3.810364 3.436167 3.824281 2.132778 3.716706 4.791390 4.538225 3.076468 3.819100 2.630291 3.807223 4.353587 3.675225 1.762893 1.760709 0.000000 6.507078 3.846152 4.009176 4.118569 4.486015 3.524976 4.667092 2.142987 4.306029 5.128918 5.997935 4.729427 1.094943 2.130200 4.237287 3.329883 2.691051 4.368454 4.500552 4.049128 4.773652 2.553175 2.302281 5.265547 4.649542 6.057747 5.549661 4.568884 6.077269 6.421146 6.791856 5.744015 4.831830 4.106217 0.000000 6.556600 2.560854 3.118660 2.780090 3.878415 2.800397 4.190107 2.181459 3.525997 5.095225 5.202472 4.381055 1.090709 2.152076 3.748393 2.675981 3.397571 3.278101 4.058058 4.573106 4.819694 3.048659 2.616585 4.261506 4.239736 6.045486 5.455613 4.896987 5.012850 5.619943 6.111649 5.473381 4.178449 4.126846 1.748998 0.000000 7.258808 0.970783 2.464553 1.982345 4.096132 1.967219 3.226464 2.812072 2.414056 4.498638 3.594187 3.783503 2.872871 3.522635 3.706514 3.406982 4.828343 3.200607 4.636084 5.771700 5.675820 3.717727 3.357746 2.586969 3.468932 5.354035 4.715571 4.810979 3.128208 3.920394 4.597793 4.773449 3.402960 4.130980 3.829092 2.284775 0.000000 10.571989 4.874472 2.135951 3.233348 2.148361 3.995278 5.123215 3.844467 2.884097 5.040115 5.779839 6.368177 4.623800 6.092160 1.079281 6.907993 6.888709 3.152308 8.255641 8.239006 8.831838 4.582572 2.922557 3.603250 2.542374 6.077718 4.470684 4.963151 6.108224 5.350842 6.742282 7.204054 6.750302 6.375263 4.626400 4.474985 4.526204 0.000000 4.871951 2.593362 4.862140 4.259387 6.016884 3.634248 4.434495 3.666868 4.801889 5.751446 5.117456 3.957079 2.754704 2.146074 5.861010 1.082122 3.380503 5.071989 2.141157 3.867812 3.378788 4.148783 4.568200 5.144541 5.695515 6.414741 6.389319 5.775641 4.582611 5.871798 5.796539 4.901075 3.202615 3.901795 3.647308 2.462461 2.704048 6.640132 0.000000 4.869463 4.895175 6.000671 6.255475 6.905178 4.511035 4.899928 3.223435 5.754558 5.150274 6.371546 4.278753 2.711248 2.152945 6.416179 3.384494 1.085868 6.767712 3.864405 2.139478 3.376791 2.678866 3.779802 6.642530 5.950937 5.730906 5.932854 4.386154 6.591728 7.057677 6.819742 5.001135 4.530786 3.263916 2.529621 3.726206 5.322266 6.611488 4.283053 0.000000 9.949476 4.664814 3.139596 2.104195 2.151089 5.018886 6.551890 5.077266 4.484162 7.387294 6.956424 7.325845 4.671297 5.822517 3.137816 5.965455 7.076017 1.079100 7.280817 8.225609 8.300116 6.155879 4.847408 4.772766 5.195503 8.419807 7.232702 7.462764 6.592929 6.866611 8.040584 8.363258 7.063941 7.417122 4.874200 3.696002 3.733812 4.165701 5.239160 7.297672 0.000000 2.865084 4.625570 7.242309 6.712703 8.475084 5.567979 5.813823 5.555651 6.945430 7.069734 6.405051 4.727804 4.703233 3.412970 8.267274 2.157310 3.861191 7.541489 1.082625 3.398365 2.147776 5.632054 6.576716 7.211046 7.755613 7.433230 7.931892 7.059843 5.860285 7.373630 6.727957 5.301227 3.850844 4.578922 5.435128 4.755271 5.001588 8.971028 2.475235 4.946995 7.644173 0.000000 2.865059 6.206874 8.045344 8.125733 9.128436 6.163328 6.155652 5.264239 7.623518 6.566017 7.424411 4.977108 4.678476 3.419198 8.666070 3.868581 2.159298 8.774737 3.398996 1.082586 2.149361 4.642260 6.047839 8.333255 7.931070 6.824111 7.546685 5.953391 7.518353 8.328467 7.602828 5.366395 4.991324 4.025501 4.762473 5.520235 6.779956 8.943897 4.950364 2.473751 9.184327 4.288280 0.000000 C16H22ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4901031 0.1543768 0.1332330 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= 1025 RedAO= T EigKep= 1.15D-06 NBF= 1025 NBsUse= 1023 1.00D-06 EigRej= 8.36D-07 NBFU= 1023 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= 1131 1131 1131 1131 1131 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.93436421679 -1322.98994001046 -0.055575793665 -1322.98980812765 0.000131882809 -1322.99024880444 -0.000440676788 -1322.99027741819 -0.000028613754 -1322.99028301369 -0.000005595502 -1322.99028373742 -0.000000723721 -1322.99028377485 -0.000000037434 -1322.99028378584 -0.000000010991 -1322.99028378604 -0.000000000200 -1322.99028378611 -0.000000000071 -1322.99028378642 -0.000000000304 -1322.99028379 12 1.317800633844e+03 -6.836237061640e+03 2.327059634589e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603350057 LenY= 6602024105 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. PT53922.800S Fri Aug 13 03:48:06 2021 GINC-COPERNICIO PAULAPLA 13-Aug-2021 0 Single Point tebuconazole CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1322.9902838 RMSD=4.632e-09 Dipole=-1.409008,-0.3624978,-0.4726878 Quadrupole=5.5450698,-9.262526,3.7174562,-3.7530921,2.3212452,-5.4827054 PG=C01 [X(C16H22Cl1N3O1)] 0 3.4563839887 4.4377071493 0.6856514172 0 -0.6271623899 -0.8380754057 1.2062790545 0 -1.6735039345 -3.1043630472 -0.3636460552 0 -0.5855556413 -3.5253068322 0.3342597736 0 -0.8632970803 -4.7902064541 -1.5149995063 0 -1.585261327 -0.6589341096 0.160574686 0 -2.4701495869 0.5683540897 0.6040069281 0 -0.8956463677 -0.4245369187 -1.2316842316 0 -2.4471938127 -1.9488011213 0.0838926356 0 -3.5523767025 0.9054144536 -0.4414652158 0 -3.166807848 0.2758616055 1.9505491182 0 -1.5578541092 1.7971170142 0.8013528377 0 0.6419607344 -0.5751421255 -1.2691653718 0 1.3824391967 0.6487832825 -0.774889397 0 -1.8149212181 -3.8723284132 -1.4627335619 0 1.9538127207 0.7084599258 0.4978809177 0 1.4785879293 1.7796112751 -1.5931688642 0 -0.1364620322 -4.5349310115 -0.3979394812 0 2.5945362332 1.8596707634 0.9502094675 0 2.1092990738 2.9426972139 -1.1591874184 0 2.6607590359 2.9711758913 0.1174373155 0 -1.1398181595 0.5695861083 -1.6049253069 0 -1.3201612766 -1.119552411 -1.9615651476 0 -2.8515022073 -2.1826664461 1.0675277475 0 -3.2694033092 -1.8317276677 -0.6211407914 0 -4.1150052186 1.7812583464 -0.1075114124 0 -4.2749450881 0.0943491926 -0.5706667135 0 -3.132848304 1.1453176806 -1.420807232 0 -2.4440651006 -0.0544025895 2.6973035679 0 -3.9484856266 -0.4837657221 1.8597779175 0 -3.6500232335 1.185183658 2.31777296 0 -2.1576058327 2.6456938522 1.1420599074 0 -0.7891829567 1.5948960193 1.546945454 0 -1.0548671367 2.0975976866 -0.1194274144 0 0.9258750842 -0.7542467861 -2.3113810692 0 0.9529658311 -1.4590328293 -0.7109010609 0 -0.3028115542 -1.7525399885 1.1751190342 0 -2.6120851152 -3.7322123723 -2.17669781 0 1.8713854477 -0.1449162854 1.1581410936 0 1.0499676278 1.7568523042 -2.5906040403 0 0.7373043601 -5.0997460694 -0.1116301129 0 3.0294566743 1.8978645763 1.9408967975 0 2.176037722 3.8126734442 -1.8000297017