Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Flupyrimin CONF2 gas EM64L-G16RevC.01 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 80 80 524 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C13H9ClF3N3O)] C1[X(C13H9ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 306.6068095999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;6;7;8;5;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0426,3.2102,-.6847;-.3706,-3.5898,1.4974;1.2932,-2.7374,.4227;.2662,-4.4474,-.3749;-1.3591,-2.7555,-1.5192;-1.9634,.8075,.6491;-1.0533,-1.2303,.2151;1.6098,3.3349,.22;-.926,.9802,1.6756;.3636,1.4852,1.0924;-1.9597,-.339,-.1162;-2.8567,1.8062,.463;-2.9576,-.4066,-1.1336;1.4517,.6496,.8662;-3.8142,1.7502,-.4959;-3.8515,.6054,-1.3113;.5114,2.8224,.7531;2.6074,1.1714,.3185;2.6185,2.5253,.0112;-.8861,-2.3788,-.4703;.0882,-3.3083,.2741;-.7821,.0263,2.1761;-1.3177,1.6881,2.4067;-2.7611,2.6506,1.1298;-2.9783,-1.2799,-1.763;1.3902,-.4003,1.1086;-4.5121,2.5643,-.6135;-.2963,3.5294,.9211;-4.5978,.5227,-2.0904;3.4704,.55,.1295; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476306/Gau-3530594.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476306/" chk=opt-b3lyp-pople.chk #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 Flupyrimin CONF2 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 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 20 19 21 21 21 20 9 11 12 11 20 17 19 10 22 23 14 17 13 15 24 16 25 18 26 16 27 29 28 19 30 21 1.7266 1.3365 1.3416 1.3231 1.2108 1.4696 1.3784 1.3527 1.3137 1.3478 1.3241 1.3102 1.5028 1.0868 1.0904 1.3905 1.3875 1.4267 1.3562 1.0802 1.362 1.0766 1.3813 1.0793 1.4061 1.0788 1.0819 1.0865 1.3884 1.0801 1.5386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 17 6 6 6 10 10 22 9 9 14 6 6 7 6 6 15 11 11 16 10 10 18 12 12 16 13 13 15 8 8 10 14 14 19 1 1 8 5 5 7 2 2 2 3 3 4 6 6 6 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 11 12 12 20 19 10 22 23 22 23 23 14 17 17 7 13 13 15 24 24 16 25 25 18 26 26 16 27 27 15 29 29 10 28 28 19 30 30 8 18 18 7 21 21 3 4 20 4 20 20 118.9214 118.3901 122.6464 122.3788 117.6254 111.9715 108.1821 106.9233 111.0996 110.5051 107.9776 122.1918 120.6764 117.1316 115.2276 115.6877 129.066 122.207 115.7099 122.0827 121.1243 117.9586 120.9155 119.4881 120.2279 120.2817 117.5433 120.1808 122.2759 120.7892 119.3328 119.878 124.0448 115.2809 120.6738 117.5705 121.3682 121.0602 117.0091 118.8567 124.1337 131.087 118.5888 110.3239 107.2509 108.2901 110.6495 107.4542 111.4221 111.5919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 9 9 12 12 9 9 11 11 20 20 11 11 19 19 17 17 6 6 22 22 23 23 9 9 17 17 9 9 14 14 6 6 7 7 6 6 24 24 11 11 25 25 10 10 26 26 12 12 27 27 14 14 30 30 5 5 5 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 20 20 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 20 20 17 17 19 19 10 10 10 10 10 10 14 14 14 14 17 17 17 17 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 21 21 10 22 23 10 22 23 7 13 7 13 15 24 15 24 6 13 5 21 10 28 1 18 14 17 14 17 14 17 18 26 18 26 8 28 8 28 16 25 16 25 16 27 16 27 15 29 15 29 19 30 19 30 13 29 13 29 1 8 1 8 2 3 4 2 3 4 81.5566 -41.2013 -157.2735 -96.1449 141.0972 25.025 4.3007 -177.1302 -178.1008 0.4682 177.4786 -2.7363 -0.132 179.6531 -177.2489 4.412 8.9319 -171.2822 -0.479 179.2674 179.9897 -0.2804 -102.4215 77.4501 18.6649 -161.4635 138.5002 -41.6282 179.5425 0.0879 -0.3334 -179.788 -179.0979 1.1688 0.78 -178.9533 -0.4586 179.0783 177.8742 -2.5889 -0.232 179.801 179.9965 0.0296 0.1215 -179.8504 -179.4017 0.6264 -0.3332 -179.9658 179.1211 -0.5115 0.2305 -179.7977 -179.8033 0.1685 -179.5951 0.6796 0.0387 -179.6866 -121.1132 119.6583 -0.4604 59.0707 -60.1579 179.7234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 545 A 524 A 845 545 1795.8273075484 30 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= 524 RedAO= T EigKep= 1.50D-06 NBF= 524 NBsUse= 524 1.00D-06 EigRej= -1.00D+00 NBFU= 524 Berny optimization. local minimum Step number 17 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00187 0.00709 0.01223 0.01615 0.01634 0.01978 0.02111 0.02148 0.02204 0.02276 0.02282 0.02297 0.02329 0.02334 0.02379 0.02404 0.02454 0.02510 0.02680 0.03381 0.03558 0.05072 0.06163 0.07763 0.09706 0.10055 0.11599 0.13484 0.15499 0.15740 0.15980 0.16000 0.16007 0.16040 0.16043 0.18638 0.21614 0.22071 0.22388 0.22656 0.22882 0.23483 0.24585 0.24943 0.24980 0.25046 0.25108 0.26105 0.26647 0.27147 0.28580 0.30717 0.32312 0.33981 0.34791 0.35229 0.35253 0.35767 0.35973 0.35982 0.36118 0.36209 0.36478 0.38136 0.41236 0.43558 0.44114 0.45915 0.47333 0.47778 0.48241 0.49656 0.52103 0.52303 0.54061 0.55914 0.56908 0.59445 0.61092 0.65223 0.65861 0.83305 1.00911 -2.57353168e-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 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 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 3.32559 2.55594 2.57299 2.52317 2.30475 2.81745 2.63270 2.57131 2.50880 2.55686 2.52758 2.48841 2.85181 2.05344 2.06096 2.64739 2.63318 2.70117 2.58108 2.04359 2.59117 2.03847 2.62079 2.04490 2.66533 2.04257 2.04871 2.05527 2.64045 2.04360 2.94757 2.08475 2.06481 2.13317 2.13735 2.04476 1.96078 1.86625 1.86059 1.94025 1.92985 1.90289 2.13104 2.10125 2.05087 2.00914 2.02510 2.24884 2.12981 2.01708 2.13630 2.11361 2.04040 2.12913 2.08019 2.09594 2.10703 2.05887 2.09326 2.13105 2.10528 2.08584 2.09206 2.16359 2.01491 2.10463 2.05223 2.12290 2.10806 2.03701 2.07157 2.17460 2.30202 2.07050 1.91066 1.86612 1.88182 1.94642 1.87523 1.93279 1.95741 1.57988 -0.55330 -2.58681 -1.53043 2.61957 0.58606 -0.01674 3.13851 3.09230 -0.03563 3.13009 -0.01007 0.02070 -3.11947 3.09911 -0.05824 -0.04546 3.09253 -0.00462 3.12593 3.13613 -0.00947 -1.46866 1.66696 0.62199 -2.52557 2.73820 -0.40936 3.12549 -0.00973 -0.01030 3.13767 -3.12154 0.03163 0.01435 -3.11567 0.03136 -3.12063 -3.09435 0.03684 0.00061 3.13861 3.14068 -0.00450 -0.01225 3.12871 3.14027 -0.00195 -0.00205 3.13816 3.13312 -0.00985 -0.00445 3.13777 3.14081 -0.00015 -3.13290 0.01277 0.01006 -3.12745 -2.11100 2.09631 0.00165 1.03365 -1.04223 -3.13689 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 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0.00003 0.00004 0.00004 0.00005 0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00003 0.00003 -0.00004 0.00003 0.00010 0.00009 0.00009 0.00008 0.00007 0.00007 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00000 0.00002 0.00005 0.00003 0.00004 0.00008 0.00005 0.00006 -0.00001 0.00006 -0.00004 0.00004 -0.00004 -0.00006 -0.00002 -0.00003 0.00001 -0.00007 -0.00009 -0.00009 -0.00001 -0.00007 -0.00016 0.00010 0.00002 0.00001 0.00004 0.00003 0.00003 0.00002 0.00000 0.00003 0.00002 0.00004 -0.00004 0.00003 -0.00005 0.00002 -0.00003 -0.00002 0.00006 0.00007 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00007 0.00006 0.00004 0.00003 0.00002 0.00001 0.00001 0.00000 0.00014 -0.00013 0.00015 -0.00012 -0.00003 0.00000 -0.00001 -0.00003 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00007 0.00005 0.00006 0.00011 0.00009 0.00011 -0.00002 0.00006 -0.00007 0.00001 -0.00006 -0.00008 -0.00001 -0.00003 -0.00012 -0.00022 -0.00020 -0.00017 -0.00000 -0.00006 -0.00012 0.00008 0.00003 0.00001 0.00004 0.00002 0.00003 0.00002 0.00000 0.00003 0.00002 0.00004 -0.00002 0.00003 -0.00004 0.00002 0.00000 0.00002 0.00010 0.00012 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 0.00005 0.00004 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00010 -0.00010 0.00011 -0.00009 0.00007 0.00010 0.00008 0.00005 0.00007 0.00005 3.32559 2.55594 2.57299 2.52315 2.30475 2.81745 2.63270 2.57130 2.50879 2.55686 2.52758 2.48839 2.85181 2.05344 2.06097 2.64740 2.63318 2.70117 2.58108 2.04359 2.59117 2.03847 2.62078 2.04490 2.66533 2.04257 2.04871 2.05527 2.64047 2.04360 2.94757 2.08476 2.06481 2.13318 2.13736 2.04477 1.96078 1.86625 1.86058 1.94026 1.92985 1.90288 2.13104 2.10126 2.05087 2.00915 2.02510 2.24884 2.12982 2.01708 2.13629 2.11361 2.04041 2.12911 2.08020 2.09594 2.10703 2.05887 2.09326 2.13106 2.10528 2.08584 2.09206 2.16359 2.01491 2.10464 2.05223 2.12289 2.10807 2.03702 2.07157 2.17460 2.30201 2.07049 1.91067 1.86610 1.88181 1.94642 1.87524 1.93279 1.95743 1.57995 -0.55325 -2.58675 -1.53032 2.61966 0.58617 -0.01676 3.13857 3.09223 -0.03562 3.13003 -0.01015 0.02068 -3.11950 3.09899 -0.05846 -0.04566 3.09236 -0.00462 3.12588 3.13601 -0.00939 -1.46863 1.66697 0.62203 -2.52555 2.73824 -0.40934 3.12549 -0.00970 -0.01029 3.13771 -3.12157 0.03166 0.01431 -3.11565 0.03136 -3.12061 -3.09426 0.03696 0.00060 3.13861 3.14069 -0.00449 -0.01227 3.12870 3.14023 -0.00198 -0.00200 3.13820 3.13314 -0.00984 -0.00443 3.13778 3.14083 -0.00014 -3.13280 0.01267 0.01017 -3.12754 -2.11093 2.09641 0.00172 1.03370 -1.04215 -3.13684 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000814 0.000153 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.692431e-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 1 2 3 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 20 19 21 21 21 20 9 11 12 11 20 17 19 10 22 23 14 17 13 15 24 16 25 18 26 16 27 29 28 19 30 21 1.7598 1.3525 1.3616 1.3352 1.2196 1.4909 1.3932 1.3607 1.3276 1.353 1.3375 1.3168 1.5091 1.0866 1.0906 1.4009 1.3934 1.4294 1.3658 1.0814 1.3712 1.0787 1.3869 1.0821 1.4104 1.0809 1.0841 1.0876 1.3973 1.0814 1.5598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 11 11 17 6 6 6 10 10 22 9 9 14 6 6 7 6 6 15 11 11 16 10 10 18 12 12 16 13 13 15 8 8 10 14 14 19 1 1 8 5 5 7 2 2 2 3 3 4 6 6 6 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 11 12 12 20 19 10 22 23 22 23 23 14 17 17 7 13 13 15 24 24 16 25 25 18 26 26 16 27 27 15 29 29 10 28 28 19 30 30 8 18 18 7 21 21 3 4 20 4 20 20 119.4476 118.3052 122.2218 122.4612 117.1562 112.3444 106.9281 106.6039 111.1682 110.5725 109.0278 122.0998 120.393 117.5063 115.1155 116.0299 128.849 122.0292 115.57 122.4007 121.1009 116.9064 121.99 119.1864 120.0887 120.7239 117.9646 119.935 122.1001 120.6238 119.5101 119.8661 123.9646 115.4459 120.5865 117.584 121.6329 120.783 116.712 118.6922 124.5954 131.8959 118.6308 109.473 106.9209 107.8201 111.5218 107.4428 110.7404 112.1516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 12 12 12 9 9 12 12 9 9 11 11 20 20 11 11 19 19 17 17 6 6 22 22 23 23 9 9 17 17 9 9 14 14 6 6 7 7 6 6 24 24 11 11 25 25 10 10 26 26 12 12 27 27 14 14 30 30 5 5 5 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 20 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 20 20 17 17 19 19 10 10 10 10 10 10 14 14 14 14 17 17 17 17 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 21 10 22 23 10 22 23 7 13 7 13 15 24 15 24 6 13 5 21 10 28 1 18 14 17 14 17 14 17 18 26 18 26 8 28 8 28 16 25 16 25 16 27 16 27 15 29 15 29 19 30 19 30 13 29 13 29 1 8 1 8 2 3 4 2 3 90.5205 -31.7019 -148.2134 -87.6874 150.0902 33.5787 -0.9592 179.8234 177.1757 -2.0417 179.3411 -0.5772 1.1858 -178.7325 177.566 -3.3371 -2.6045 177.1888 -0.2647 179.1029 179.6872 -0.5423 -84.1481 95.5099 35.6374 -144.7046 156.8874 -23.4546 179.0772 -0.5573 -0.5902 179.7753 -178.8513 1.8121 0.8221 -178.5145 1.7966 -178.799 -177.2935 2.1109 0.0348 179.8292 179.9475 -0.2581 -0.702 179.262 179.9242 -0.1118 -0.1173 179.8033 179.5148 -0.5646 -0.255 179.781 179.9553 -0.0087 -179.5022 0.7316 0.5765 -179.1897 -120.9515 120.1096 0.0943 59.2238 -59.7151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0313785006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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4.887241 8.102778 0.000000 C13H9ClF3N3O 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 0 306.6068095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;6;7;8;5;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1434,-1.3289,-.9513;-2.725,-2.2781,1.4897;-1.4764,-2.7285,-.2404;-3.637,-2.9319,-.3699;-3.6663,-.3746,-1.0748;-.491,1.898,.6305;-1.7436,.0181,.2179;3.8392,.4906,.4281;.3018,1.0897,1.6006;1.4871,.4167,.9529;-1.5479,1.3026,-.0546;-.1269,3.192,.4195;-2.2604,2.1451,-.9632;1.374,-.8101,.2861;-.7911,3.997,-.4616;-1.8853,3.4489,-1.1627;2.7462,1.0121,.996;2.4994,-1.3653,-.3044;3.6998,-.6577,-.2013;-2.7577,-.6934,-.3262;-2.6614,-2.178,.1424;-.3767,.3591,2.0325;.6304,1.7755,2.3824;.7217,3.5377,.9939;-3.0941,1.7039,-1.4865;.4164,-1.3111,.2304;-.4745,5.021,-.6008;2.896,1.9527,1.521;-2.4368,4.0614,-1.867;2.4578,-2.3116,-.8262; 0.3452107 0.1824703 0.1328222 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= 541 540 540 540 541 MxSgAt= 30 MxSgA2= 30. 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= 524 RedAO= T EigKep= 1.49D-06 NBF= 524 NBsUse= 524 1.00D-06 EigRej= -1.00D+00 NBFU= 524 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= 542 541 541 542 542 MxSgAt= 30 MxSgA2= 30. 1 2.39595654e-01 2.54138186e+00 1.04565534e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.012448715 0.006338692 -0.006202011 -0.004510897 -0.004591101 0.014089960 0.014369223 0.007454148 0.002086197 0.001857893 -0.012497454 -0.005422730 -0.005972553 -0.005227521 -0.014062445 0.000049871 0.003423125 0.003465858 0.007710544 -0.003072608 0.006145026 0.000801390 0.011468624 -0.002520023 0.002479932 0.000590999 0.009204598 -0.000260548 -0.000844029 0.001648377 -0.006105014 -0.001300325 -0.006568704 -0.001360893 0.007747338 0.004340427 0.000488396 -0.004954818 -0.002683542 0.000184131 -0.005927219 0.001508399 -0.004498786 0.001780421 -0.003268276 -0.005190902 0.002248606 -0.003364804 -0.008846908 0.002436994 0.002785703 0.003417949 -0.005187401 -0.000273790 -0.001707401 -0.005254479 0.001622832 -0.000442301 0.004948284 0.003526519 -0.003819479 0.002587996 -0.004416811 0.000240136 -0.000817701 -0.000899303 -0.000340626 0.000773912 -0.000116910 0.000333865 0.000511572 0.000499653 0.001500331 -0.001593967 0.000290194 -0.000569178 -0.002217617 -0.000106426 -0.000951746 0.001049375 -0.000154912 -0.001164265 0.000308915 0.000343002 -0.001148543 0.000106245 -0.001226129 0.001007664 -0.000289008 -0.000269930 0.014369223 0.004859557 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1500.35529483980 -1500.35529616820 -0.000001328402 -1500.35529618005 -0.000000011846 -1500.35529618462 -0.000000004572 -1500.35529618648 -0.000000001858 -1500.35529618666 -0.000000000182 -1500.35529618678 -0.000000000124 -1500.35529618658 0.000000000206 -1500.35529618682 -0.000000000241 -1500.35529619 9 1.495500632972e+03 -7.080596323864e+03 2.310421556697e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324016641 LenY= 11323719071 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) PT35379.300S Wed Sep 4 23:18:40 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl F F F O N N N C C C C C C C C C C C C C H H H H H H H H H 0.479784 -0.116805 -0.114592 -0.117291 -0.285967 0.375537 -0.155419 0.061573 -0.960782 0.874360 -0.128568 0.025279 0.104179 0.023812 -0.243589 -0.532211 -0.331116 -0.288594 -0.538460 0.053645 0.328718 0.224303 0.184040 0.142639 0.189902 0.176021 0.144202 0.116338 0.150756 0.158309 -0.00000 -101.56163 -24.71223 -24.71070 -24.71011 -19.11806 -14.43025 -14.34290 -14.31335 -10.42217 -10.30002 -10.29458 -10.28713 -10.27165 -10.25666 -10.24211 -10.23381 -10.22294 -10.22171 -10.21590 -10.21456 -10.21269 -9.47636 -7.24090 -7.23140 -7.23065 -1.31701 -1.23008 -1.22783 -1.06487 -1.04524 -0.99236 -0.93328 -0.88028 -0.86808 -0.84303 -0.80869 -0.79630 -0.74537 -0.73605 -0.70130 -0.67373 -0.66924 -0.64147 -0.62801 -0.59703 -0.59657 -0.57954 -0.55615 -0.54911 -0.54161 -0.53117 -0.51291 -0.50440 -0.49743 -0.47865 -0.47463 -0.47285 -0.47077 -0.45239 -0.44662 -0.44606 -0.44017 -0.43799 -0.43482 -0.42713 -0.41877 -0.41470 -0.41311 -0.41006 -0.39994 -0.35554 -0.34932 -0.33751 -0.32729 -0.31920 -0.30903 -0.29622 -0.27960 -0.27227 -0.25569 -0.09599 -0.06870 -0.06005 -0.05217 -0.02300 -0.00565 0.00112 0.00667 0.00952 0.01048 0.02078 0.02538 0.02875 0.03423 0.04185 0.05034 0.05176 0.05489 0.06123 0.06657 0.06933 0.07143 0.07618 0.07886 0.08324 0.08601 0.09144 0.09241 0.09748 0.10562 0.11260 0.11670 0.11737 0.11818 0.12053 0.12147 0.12814 0.12984 0.13645 0.13876 0.14138 0.14409 0.14439 0.14954 0.15698 0.15790 0.15990 0.16756 0.16962 0.17110 0.17534 0.17835 0.17888 0.18416 0.18650 0.19072 0.19217 0.19712 0.19888 0.20250 0.20754 0.20907 0.21320 0.21581 0.21968 0.22437 0.22465 0.22999 0.23203 0.23388 0.23674 0.24243 0.24872 0.25139 0.25381 0.25809 0.26076 0.26203 0.27072 0.27474 0.27564 0.27902 0.28177 0.28608 0.28739 0.28831 0.29637 0.29863 0.30302 0.31182 0.31303 0.32015 0.32218 0.32634 0.32727 0.33325 0.34039 0.34447 0.34734 0.35497 0.36235 0.36524 0.37209 0.37665 0.38490 0.39142 0.39572 0.39721 0.40666 0.42101 0.42746 0.43670 0.44089 0.45005 0.45847 0.46556 0.46971 0.47471 0.48318 0.49339 0.49935 0.50442 0.51260 0.52421 0.53247 0.53369 0.53797 0.54260 0.55138 0.55675 0.57061 0.57444 0.57793 0.58093 0.58892 0.59846 0.60241 0.60976 0.62096 0.62485 0.63251 0.63660 0.64912 0.65730 0.66315 0.66685 0.67520 0.68030 0.68602 0.68951 0.69484 0.69817 0.70906 0.71278 0.72445 0.72665 0.73453 0.74023 0.75567 0.76279 0.77001 0.78415 0.79473 0.80189 0.80768 0.81580 0.82965 0.83381 0.84121 0.84891 0.85237 0.86368 0.86669 0.87059 0.87737 0.88562 0.89501 0.90917 0.91931 0.92244 0.93493 0.94136 0.94972 0.95635 0.96295 0.96869 0.97524 0.98296 0.99072 1.01017 1.01356 1.01963 1.03104 1.04393 1.04972 1.05789 1.06734 1.07929 1.08355 1.10112 1.10810 1.11195 1.13837 1.14732 1.17440 1.17900 1.18590 1.21068 1.21602 1.23265 1.23801 1.24149 1.27064 1.28997 1.30522 1.33167 1.34308 1.35546 1.39416 1.40113 1.41378 1.42143 1.43133 1.43408 1.44089 1.45738 1.45923 1.46887 1.49008 1.49482 1.49860 1.50028 1.50500 1.51101 1.51506 1.52266 1.52740 1.53224 1.54394 1.55340 1.56611 1.57904 1.58925 1.59481 1.60207 1.60237 1.63272 1.64763 1.66566 1.66854 1.67242 1.68401 1.68831 1.69801 1.70624 1.71807 1.72936 1.75153 1.76524 1.77450 1.77737 1.79106 1.80635 1.81305 1.81916 1.83822 1.85330 1.87613 1.88036 1.88733 1.90062 1.91809 1.92514 1.93593 1.95101 1.95464 1.96194 1.98037 1.98676 2.00451 2.01741 2.02652 2.03344 2.04505 2.05784 2.07307 2.10225 2.11275 2.12091 2.15741 2.17140 2.18754 2.20510 2.22672 2.24005 2.24909 2.26766 2.29323 2.32562 2.34917 2.36245 2.38360 2.39358 2.39551 2.40632 2.42628 2.43691 2.47766 2.48184 2.48724 2.51386 2.51926 2.54924 2.56556 2.60209 2.61993 2.63723 2.67066 2.68229 2.68704 2.70327 2.71016 2.72376 2.73379 2.73787 2.73924 2.74752 2.76153 2.76651 2.78199 2.78447 2.80921 2.83080 2.84417 2.84740 2.84963 2.85505 2.86318 2.89263 2.90149 2.91021 2.91608 2.92421 2.93641 2.93768 2.95685 2.97842 3.00066 3.00933 3.01413 3.04267 3.05765 3.14539 3.16080 3.19604 3.20568 3.28098 3.33354 3.35708 3.39203 3.40308 3.43466 3.46107 3.48751 3.49343 3.53272 3.57281 3.60111 3.61783 3.64780 3.69904 3.71483 3.71937 3.75101 3.75823 3.77225 3.77679 3.78548 3.79624 3.84123 3.88072 3.88866 3.90056 3.92475 3.93035 3.93230 3.95115 3.97333 4.00228 4.03740 4.07599 4.09011 4.12798 4.18458 4.20041 4.27407 4.34720 4.39307 4.46661 4.53968 4.63270 4.83287 4.92148 4.95244 5.06197 5.06639 5.20074 5.20483 5.29369 5.77334 6.31848 6.34809 6.36953 6.38057 6.38505 6.44223 6.49194 6.73536 6.78359 9.77759 23.52241 23.64152 23.65903 23.84947 23.85705 23.88093 23.90429 23.91962 23.96579 24.04876 24.09154 24.11261 24.14181 25.81966 26.04496 26.56551 35.53164 35.64476 35.69732 49.99473 66.75925 66.77899 66.83048 215.76888 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl F F F O N N N C C C C C C C C C C C C C H H H H H H H H H 0.486670 -0.115825 -0.112662 -0.111443 -0.280411 0.388474 -0.180142 0.079662 -1.147265 1.015351 0.020457 0.050716 0.042442 -0.090929 -0.258989 -0.657010 -0.338881 -0.207603 -0.539514 -0.010513 0.406325 0.235832 0.184887 0.146282 0.194752 0.216610 0.147127 0.122595 0.153621 0.159384 -0.00000 4.15110258e-01 2.64024449e+00 5.91128736e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0551 6.7108 1.5025 6.9574 -160.6950 -109.7883 -123.8431 -10.8944 0.7958 0.7759 -29.2528 21.6538 7.5991 -10.8944 0.7958 0.7759 -78.6699 35.3672 6.2519 -7.2544 8.1823 11.4706 -9.7410 -3.4497 -12.5247 20.9427 -6697.9801 -2739.5870 -639.2997 -21.0036 -113.8322 36.7285 -60.0893 -10.9357 7.2216 -1510.9744 -1115.6585 -586.4524 -29.4053 53.7407 17.6348 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1500.3552962 3.519E-9 4.338E-6 10.6689901,-16.3538898,5.6848998,-15.5246628,0.4995163,-0.5298738 C01 [X(C13H9Cl1F3N3O1)] -1.9388499 1.8928341 0.3881766 -0.000005078 -0.000001970 -0.000003620 0.000003986 0.000001108 -0.000007362 0.000007629 0.000003705 0.000001325 0.000000814 0.000008349 0.000006103 -0.000001284 -0.000002187 -0.000000751 -0.000001994 0.000001527 0.000002141 -0.000006631 0.000005190 -0.000002358 0.000002034 -0.000006172 -0.000006975 0.000004654 -0.000001347 -0.000003656 -0.000003402 0.000005028 0.000001658 0.000004043 -0.000009176 0.000004224 0.000000788 -0.000000297 -0.000001880 0.000000947 0.000002636 -0.000001159 0.000007103 -0.000001036 -0.000001202 -0.000000970 -0.000000185 0.000000036 0.000000252 0.000000808 0.000001013 -0.000002261 -0.000001370 -0.000005278 -0.000005150 -0.000005223 -0.000004393 0.000006257 0.000010811 0.000014150 0.000002101 0.000003886 0.000005122 -0.000012404 -0.000015872 -0.000002130 -0.000000336 0.000000729 0.000001948 0.000000733 -0.000000101 0.000000407 -0.000001012 -0.000001029 0.000001096 -0.000001757 0.000000415 0.000000789 0.000000566 0.000002549 -0.000000396 0.000000014 -0.000000047 0.000000984 0.000001387 0.000000159 0.000001112 -0.000000190 -0.000000872 0.000000763 -0.000000839 -0.000000017 -0.000001709 306.6068095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;6;7;8;5;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1072,3.4418,-.4358;.0227,-3.4612,1.6704;1.2858,-2.7298,.0503;.1965,-4.5981,-.1721;-1.8091,-3.1238,-1.0895;-1.9444,.7944,.5795;-1.1254,-1.3274,.2625;1.7443,3.4677,.7176;-.9247,.9681,1.6532;.3746,1.526,1.1258;-2.0174,-.416,-.1064;-2.7515,1.848,.2797;-3.0237,-.5042,-1.1178;1.3606,.7078,.5592;-3.7019,1.7771,-.6986;-3.8333,.5642,-1.4063;.6289,2.8948,1.1831;2.5243,1.287,.0758;2.6481,2.6748,.1805;-1.0937,-2.5703,-.2713;.1113,-3.3616,.3244;-.7765,-.0069,2.1096;-1.3604,1.6433,2.3906;-2.5887,2.7422,.8657;-3.1059,-1.4421,-1.6441;1.2081,-.3617,.4968;-4.3268,2.6341,-.9068;-.0915,3.5731,1.6344;-4.5802,.4727,-2.1868;3.3123,.6928,-.3663; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Flupyrimin CONF2 gas EM64L-G16RevC.01 84 C1[X(C13H9ClF3N3O)] 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 0 306.6068095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;6;7;8;5;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1072,3.4418,-.4358;.0227,-3.4612,1.6704;1.2858,-2.7298,.0503;.1965,-4.5981,-.1721;-1.8091,-3.1238,-1.0895;-1.9444,.7944,.5795;-1.1254,-1.3274,.2625;1.7443,3.4677,.7176;-.9247,.9681,1.6532;.3746,1.526,1.1258;-2.0174,-.416,-.1064;-2.7515,1.848,.2797;-3.0237,-.5042,-1.1178;1.3606,.7078,.5592;-3.7019,1.7771,-.6986;-3.8333,.5642,-1.4063;.6289,2.8948,1.1831;2.5243,1.287,.0758;2.6481,2.6748,.1805;-1.0937,-2.5703,-.2713;.1113,-3.3616,.3244;-.7765,-.0069,2.1096;-1.3604,1.6433,2.3906;-2.5887,2.7422,.8657;-3.1059,-1.4421,-1.6442;1.2081,-.3617,.4968;-4.3268,2.6341,-.9068;-.0915,3.5731,1.6344;-4.5802,.4727,-2.1868;3.3123,.6928,-.3663; Optimization Flupyrimin CONF2 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 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "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 1 2 3 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 20 19 21 21 21 20 9 11 12 11 20 17 19 10 22 23 14 17 13 15 24 16 25 18 26 16 27 29 28 19 30 21 1.7598 1.3525 1.3616 1.3352 1.2196 1.4909 1.3932 1.3607 1.3276 1.353 1.3375 1.3168 1.5091 1.0866 1.0906 1.4009 1.3934 1.4294 1.3658 1.0814 1.3712 1.0787 1.3869 1.0821 1.4104 1.0809 1.0841 1.0876 1.3973 1.0814 1.5598 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 11 11 17 6 6 6 10 10 22 9 9 14 6 6 7 6 6 15 11 11 16 10 10 18 12 12 16 13 13 15 8 8 10 14 14 19 1 1 8 5 5 7 2 2 2 3 3 4 6 6 6 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 11 12 12 20 19 10 22 23 22 23 23 14 17 17 7 13 13 15 24 24 16 25 25 18 26 26 16 27 27 15 29 29 10 28 28 19 30 30 8 18 18 7 21 21 3 4 20 4 20 20 119.4476 118.3052 122.2218 122.4612 117.1562 112.3444 106.9281 106.6039 111.1682 110.5725 109.0278 122.0998 120.393 117.5063 115.1155 116.0299 128.849 122.0292 115.57 122.4007 121.1009 116.9064 121.99 119.1864 120.0887 120.7239 117.9646 119.935 122.1001 120.6238 119.5101 119.8661 123.9646 115.4459 120.5865 117.584 121.6329 120.783 116.712 118.6922 124.5954 131.8959 118.6308 109.473 106.9209 107.8201 111.5218 107.4428 110.7404 112.1516 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 12 12 12 9 9 12 12 9 9 11 11 20 20 11 11 19 19 17 17 6 6 22 22 23 23 9 9 17 17 9 9 14 14 6 6 7 7 6 6 24 24 11 11 25 25 10 10 26 26 12 12 27 27 14 14 30 30 5 5 5 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 20 20 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 20 20 17 17 19 19 10 10 10 10 10 10 14 14 14 14 17 17 17 17 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 21 21 10 22 23 10 22 23 7 13 7 13 15 24 15 24 6 13 5 21 10 28 1 18 14 17 14 17 14 17 18 26 18 26 8 28 8 28 16 25 16 25 16 27 16 27 15 29 15 29 19 30 19 30 13 29 13 29 1 8 1 8 2 3 4 2 3 4 90.5205 -31.7019 -148.2134 -87.6874 150.0902 33.5787 -0.9592 179.8234 177.1757 -2.0417 179.3411 -0.5772 1.1858 -178.7325 177.566 -3.3371 -2.6045 177.1888 -0.2647 179.1029 179.6872 -0.5423 -84.1481 95.5099 35.6374 -144.7046 156.8874 -23.4546 179.0772 -0.5573 -0.5902 179.7753 -178.8513 1.8121 0.8221 -178.5145 1.7966 -178.799 -177.2935 2.1109 0.0348 179.8292 179.9475 -0.2581 -0.702 179.262 179.9242 -0.1118 -0.1173 179.8033 179.5148 -0.5646 -0.255 179.781 179.9553 -0.0087 -179.5022 0.7316 0.5765 -179.1897 -120.9515 120.1096 0.0943 59.2238 -59.7151 -179.7304 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00159 0.00184 0.00634 0.00819 0.01232 0.01295 0.01397 0.01561 0.01590 0.01706 0.01887 0.02045 0.02220 0.02259 0.02450 0.02589 0.02641 0.02986 0.03058 0.03500 0.04176 0.04488 0.04978 0.05508 0.07382 0.08719 0.10929 0.11068 0.11267 0.11669 0.11984 0.12172 0.12915 0.13198 0.13389 0.13910 0.16119 0.18289 0.18855 0.19084 0.19451 0.19585 0.20248 0.20700 0.20957 0.21478 0.21937 0.22224 0.23201 0.24018 0.25032 0.25782 0.27014 0.28245 0.29265 0.30957 0.31566 0.32702 0.33828 0.34594 0.34640 0.35177 0.35518 0.35700 0.36352 0.36408 0.36486 0.36556 0.36847 0.39312 0.40698 0.42223 0.43283 0.43604 0.46320 0.46576 0.49474 0.50828 0.51148 0.52551 0.55752 0.66219 0.77291 0.82127 Angle between quadratic step and forces= 65.21 degrees. 1 2 0.00016621 0.00000002 0.00000002 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 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 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 3.32559 2.55594 2.57299 2.52317 2.30475 2.81745 2.63270 2.57131 2.50880 2.55686 2.52758 2.48841 2.85181 2.05344 2.06096 2.64739 2.63318 2.70117 2.58108 2.04359 2.59117 2.03847 2.62079 2.04490 2.66533 2.04257 2.04871 2.05527 2.64045 2.04360 2.94757 2.08475 2.06481 2.13317 2.13735 2.04476 1.96078 1.86625 1.86059 1.94025 1.92985 1.90289 2.13104 2.10125 2.05087 2.00914 2.02510 2.24884 2.12981 2.01708 2.13630 2.11361 2.04040 2.12913 2.08019 2.09594 2.10703 2.05887 2.09326 2.13105 2.10528 2.08584 2.09206 2.16359 2.01491 2.10463 2.05223 2.12290 2.10806 2.03701 2.07157 2.17460 2.30202 2.07050 1.91066 1.86612 1.88182 1.94642 1.87523 1.93279 1.95741 1.57988 -0.55330 -2.58681 -1.53043 2.61957 0.58606 -0.01674 3.13851 3.09230 -0.03563 3.13009 -0.01007 0.02070 -3.11947 3.09911 -0.05824 -0.04546 3.09253 -0.00462 3.12593 3.13613 -0.00947 -1.46866 1.66696 0.62199 -2.52557 2.73820 -0.40936 3.12549 -0.00973 -0.01030 3.13767 -3.12154 0.03163 0.01435 -3.11567 0.03136 -3.12063 -3.09435 0.03684 0.00061 3.13861 3.14068 -0.00450 -0.01225 3.12871 3.14027 -0.00195 -0.00205 3.13816 3.13312 -0.00985 -0.00445 3.13777 3.14081 -0.00015 -3.13290 0.01277 0.01006 -3.12745 -2.11100 2.09631 0.00165 1.03365 -1.04223 -3.13689 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00000 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 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-0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00003 0.00000 0.00004 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00007 0.00010 -0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00006 -0.00004 0.00004 0.00004 0.00001 0.00001 0.00004 0.00002 0.00004 0.00002 0.00008 -0.00008 0.00008 -0.00008 -0.00003 0.00000 -0.00000 -0.00004 -0.00001 -0.00001 3.32557 2.55592 2.57303 2.52313 2.30475 2.81745 2.63271 2.57131 2.50878 2.55685 2.52759 2.48839 2.85181 2.05344 2.06097 2.64741 2.63317 2.70117 2.58108 2.04359 2.59117 2.03847 2.62078 2.04490 2.66533 2.04257 2.04871 2.05527 2.64047 2.04360 2.94757 2.08475 2.06481 2.13317 2.13736 2.04477 1.96078 1.86626 1.86059 1.94027 1.92985 1.90288 2.13105 2.10126 2.05087 2.00915 2.02509 2.24884 2.12982 2.01707 2.13629 2.11362 2.04041 2.12911 2.08020 2.09594 2.10703 2.05886 2.09326 2.13106 2.10528 2.08584 2.09206 2.16359 2.01491 2.10464 2.05223 2.12289 2.10806 2.03702 2.07156 2.17459 2.30201 2.07049 1.91068 1.86610 1.88182 1.94644 1.87523 1.93277 1.95744 1.57991 -0.55330 -2.58679 -1.53033 2.61965 0.58615 -0.01669 3.13863 3.09227 -0.03559 3.12998 -0.01021 0.02066 -3.11953 3.09899 -0.05844 -0.04570 3.09230 -0.00463 3.12589 3.13604 -0.00940 -1.46867 1.66694 0.62201 -2.52556 2.73820 -0.40937 3.12549 -0.00969 -0.01030 3.13771 -3.12156 0.03165 0.01433 -3.11565 0.03134 -3.12061 -3.09428 0.03694 0.00060 3.13860 3.14069 -0.00449 -0.01228 3.12870 3.14021 -0.00199 -0.00200 3.13820 3.13313 -0.00985 -0.00442 3.13779 3.14085 -0.00013 -3.13283 0.01269 0.01014 -3.12753 -2.11103 2.09631 0.00164 1.03360 -1.04223 -3.13690 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000852 0.000166 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.290760e-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 1 2 3 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 20 19 21 21 21 20 9 11 12 11 20 17 19 10 22 23 14 17 13 15 24 16 25 18 26 16 27 29 28 19 30 21 1.7598 1.3525 1.3616 1.3352 1.2196 1.4909 1.3932 1.3607 1.3276 1.353 1.3375 1.3168 1.5091 1.0866 1.0906 1.4009 1.3934 1.4294 1.3658 1.0814 1.3712 1.0787 1.3869 1.0821 1.4104 1.0809 1.0841 1.0876 1.3973 1.0814 1.5598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 11 11 17 6 6 6 10 10 22 9 9 14 6 6 7 6 6 15 11 11 16 10 10 18 12 12 16 13 13 15 8 8 10 14 14 19 1 1 8 5 5 7 2 2 2 3 3 4 6 6 6 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 11 12 12 20 19 10 22 23 22 23 23 14 17 17 7 13 13 15 24 24 16 25 25 18 26 26 16 27 27 15 29 29 10 28 28 19 30 30 8 18 18 7 21 21 3 4 20 4 20 20 119.4476 118.3052 122.2218 122.4612 117.1562 112.3444 106.9281 106.6039 111.1682 110.5725 109.0278 122.0998 120.393 117.5063 115.1155 116.0299 128.849 122.0292 115.57 122.4007 121.1009 116.9064 121.99 119.1864 120.0887 120.7239 117.9646 119.935 122.1001 120.6238 119.5101 119.8661 123.9646 115.4459 120.5865 117.584 121.6329 120.783 116.712 118.6922 124.5954 131.8959 118.6308 109.473 106.9209 107.8201 111.5218 107.4428 110.7404 112.1516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 12 12 12 9 9 12 12 9 9 11 11 20 20 11 11 19 19 17 17 6 6 22 22 23 23 9 9 17 17 9 9 14 14 6 6 7 7 6 6 24 24 11 11 25 25 10 10 26 26 12 12 27 27 14 14 30 30 5 5 5 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 20 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 20 20 17 17 19 19 10 10 10 10 10 10 14 14 14 14 17 17 17 17 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 21 10 22 23 10 22 23 7 13 7 13 15 24 15 24 6 13 5 21 10 28 1 18 14 17 14 17 14 17 18 26 18 26 8 28 8 28 16 25 16 25 16 27 16 27 15 29 15 29 19 30 19 30 13 29 13 29 1 8 1 8 2 3 4 2 3 90.5205 -31.7019 -148.2134 -87.6874 150.0902 33.5787 -0.9592 179.8234 177.1757 -2.0417 179.3411 -0.5772 1.1858 -178.7325 177.566 -3.3371 -2.6045 177.1888 -0.2647 179.1029 179.6872 -0.5423 -84.1481 95.5099 35.6374 -144.7046 156.8874 -23.4546 179.0772 -0.5573 -0.5902 179.7753 -178.8513 1.8121 0.8221 -178.5145 1.7966 -178.799 -177.2935 2.1109 0.0348 179.8292 179.9475 -0.2581 -0.702 179.262 179.9242 -0.1118 -0.1173 179.8033 179.5148 -0.5646 -0.255 179.781 179.9553 -0.0087 -179.5022 0.7316 0.5765 -179.1897 -120.9515 120.1096 0.0943 59.2238 -59.7151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 545 A 524 A 524 845 545 80 80 1774.3499746896 30 30 30 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 -0.0311366806 0.000000 8.292806 0.000000 6.803335 2.180648 0.000000 8.944438 2.171973 2.174053 0.000000 8.862058 3.329595 3.321552 2.652845 0.000000 6.682908 4.813437 4.809828 5.850386 4.260971 0.000000 7.114265 2.802325 2.797403 3.554319 2.349913 2.296413 0.000000 2.629508 7.202842 6.250174 8.260993 7.703216 4.557644 5.606728 0.000000 5.983568 4.529451 4.596751 5.964124 5.004786 1.490929 2.691442 3.774505 0.000000 4.476786 5.029114 4.483168 6.262591 5.594246 2.492199 3.337199 2.411040 1.509115 0.000000 7.245816 4.073318 4.036032 4.732367 2.888211 1.393166 1.327600 5.469251 2.491206 3.318278 0.000000 7.077702 6.149595 6.108136 7.102606 5.242288 1.360677 3.567663 4.798701 2.449116 3.254494 2.411196 0.000000 8.178305 5.079155 4.988933 5.293744 2.887598 2.394137 2.487246 6.471319 3.775149 4.550026 1.429397 2.749529 0.000000 4.001084 4.517201 3.475901 5.481095 5.238899 3.306182 3.226488 2.790929 2.546958 1.400941 3.621731 4.276405 4.847982 0.000000 7.988925 6.850115 6.763925 7.491159 5.268187 2.385011 4.147343 5.875863 3.728133 4.473170 2.828070 1.365849 2.416569 5.324928 0.000000 8.501460 6.366968 6.259216 6.664192 4.218842 2.750420 3.700841 6.637181 4.240824 5.004304 2.438887 2.379407 1.371189 5.555283 1.410432 0.000000 3.875379 6.403354 5.775019 7.626689 6.879785 3.376077 4.663920 1.337540 2.519287 1.393420 4.430268 3.652286 5.494395 2.389015 4.852502 5.661196 0.000000 2.722216 5.598764 4.203494 6.333594 6.292125 4.523881 4.493336 2.403267 3.805964 2.404360 4.853910 5.309462 5.950849 1.386862 6.293318 6.568008 2.720937 0.000000 1.759828 6.838380 5.575220 7.683104 7.423139 4.978580 5.501262 1.316808 4.224541 2.717081 5.603800 5.463448 6.630261 2.381250 6.473166 6.998724 2.265117 1.397268 0.000000 7.951215 2.410439 2.406447 2.405463 1.219621 3.573359 1.353031 6.744616 4.031465 4.570246 2.349777 4.751180 2.951295 4.178453 5.087753 4.314941 5.911857 5.299930 6.458855 0.000000 7.926617 1.352545 1.361565 1.335202 2.396558 4.643570 2.381327 7.032790 4.645920 4.959776 3.659659 5.944511 4.480218 4.263299 6.480175 5.828091 6.336167 5.243450 6.549384 1.559788 0.000000 6.497944 3.572611 3.988513 5.218388 4.584224 2.084967 2.297238 4.512747 1.086633 2.154652 2.572502 3.269505 3.963925 2.735256 4.430197 4.693823 3.354589 4.087281 4.758278 3.512894 3.902386 0.000000 6.412316 5.337312 5.621694 6.924275 5.919200 2.083650 3.661862 3.970701 1.090616 2.150246 3.302618 2.536294 4.436949 3.410680 3.878649 4.657964 2.642268 4.536079 4.692204 4.991118 5.610982 1.772841 0.000000 6.857035 6.778568 6.754289 7.919250 6.232216 2.071504 4.366639 4.395866 2.556738 3.213718 3.353493 1.081423 3.829165 4.453096 2.148941 3.384581 3.236887 5.374453 5.281916 5.634811 6.696205 3.519798 2.245366 0.000000 8.794373 4.985011 4.880170 4.799209 2.194788 3.360922 2.751500 7.294428 4.630277 5.347461 2.145301 3.827802 1.078710 5.424612 3.407731 2.147315 6.383651 6.488838 7.306629 2.684433 4.231944 4.645018 5.370798 4.906709 0.000000 4.872485 3.519840 2.411112 4.406565 4.387366 3.358825 2.536274 3.873041 2.766640 2.157234 3.281901 4.539678 4.531582 1.082117 5.487458 5.467694 3.378020 2.151239 3.375528 3.281228 3.198753 2.581778 3.768745 4.917982 4.935752 0.000000 8.485618 7.919102 7.822347 8.561803 6.286923 3.357004 5.225921 6.339692 4.572068 5.240394 3.908599 2.123031 3.404636 6.181109 1.080880 2.185833 5.384675 7.051042 7.059221 6.159772 7.560446 5.355169 4.544650 2.484809 4.318599 6.448271 0.000000 4.683205 7.035302 6.643308 8.373456 7.430872 3.502456 5.192922 2.054736 2.735087 2.160270 4.759477 3.447700 5.726800 3.387430 4.658758 5.683431 1.087600 3.807641 3.229001 6.509835 7.060233 3.675796 2.430240 2.741780 6.707312 4.297197 5.027602 0.000000 9.346273 7.179120 7.047768 7.251800 4.670932 3.834545 4.601687 7.576665 5.324897 6.052474 3.418464 3.364472 2.126023 6.549005 2.165075 1.084129 6.660216 7.500443 7.918479 5.008461 6.558791 5.758226 5.717532 4.293591 2.476841 6.434529 2.524799 6.660562 0.000000 2.862432 5.676770 3.999345 6.143282 6.427914 5.342085 4.916277 3.366511 4.701738 3.398659 5.450048 6.206598 6.491696 2.160109 7.105344 7.222101 3.801298 1.081426 2.160673 5.483622 5.211719 4.830964 5.507999 6.367137 6.883606 2.506932 7.900408 4.887241 8.102778 0.000000 C13H9ClF3N3O 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 0 306.6068095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;6;7;8;5;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1434,-1.3289,-.9513;-2.725,-2.2781,1.4897;-1.4764,-2.7285,-.2404;-3.637,-2.9319,-.3699;-3.6663,-.3746,-1.0748;-.491,1.898,.6305;-1.7436,.0181,.2179;3.8392,.4906,.4281;.3018,1.0897,1.6006;1.4871,.4167,.9529;-1.5479,1.3026,-.0546;-.1269,3.192,.4195;-2.2604,2.1451,-.9632;1.374,-.8101,.2861;-.7911,3.997,-.4616;-1.8853,3.4489,-1.1627;2.7462,1.0121,.996;2.4994,-1.3653,-.3044;3.6998,-.6577,-.2013;-2.7577,-.6934,-.3262;-2.6614,-2.178,.1424;-.3767,.3591,2.0325;.6304,1.7755,2.3824;.7217,3.5377,.9939;-3.0941,1.7039,-1.4865;.4164,-1.3111,.2304;-.4745,5.021,-.6008;2.896,1.9527,1.521;-2.4368,4.0614,-1.867;2.4578,-2.3116,-.8262; 0.3452107 0.1824703 0.1328222 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= 524 RedAO= T EigKep= 1.49D-06 NBF= 524 NBsUse= 524 1.00D-06 EigRej= -1.00D+00 NBFU= 524 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= 542 541 541 542 542 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1500.35529618677 -1500.35529619 1 1.495500633987e+03 -7.080596321774e+03 2.310421553591e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324016641 LenY= 11323719071 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9284 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9541472451. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 137550 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 3.82D-14 1.08D-09 XBig12= 2.75D+02 7.61D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.82D-14 1.08D-09 XBig12= 6.12D+01 1.39D+00. 90 vectors produced by pass 2 Test12= 3.82D-14 1.08D-09 XBig12= 6.25D-01 6.62D-02. 90 vectors produced by pass 3 Test12= 3.82D-14 1.08D-09 XBig12= 5.41D-03 7.11D-03. 90 vectors produced by pass 4 Test12= 3.82D-14 1.08D-09 XBig12= 2.46D-05 3.53D-04. 90 vectors produced by pass 5 Test12= 3.82D-14 1.08D-09 XBig12= 4.61D-08 1.29D-05. 48 vectors produced by pass 6 Test12= 3.82D-14 1.08D-09 XBig12= 5.94D-11 6.08D-07. 3 vectors produced by pass 7 Test12= 3.82D-14 1.08D-09 XBig12= 7.56D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 591 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.167 2.686 220.381 8.051 7.419 137.561 329.123 31.548 347.545 20.740 20.531 230.780 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17803S Wed Sep 4 23:56:22 2024 -101.56163 -24.71223 -24.71070 -24.71011 -19.11806 -14.43025 -14.34290 -14.31335 -10.42217 -10.30002 -10.29458 -10.28713 -10.27165 -10.25666 -10.24211 -10.23381 -10.22294 -10.22171 -10.21590 -10.21456 -10.21269 -9.47636 -7.24090 -7.23140 -7.23065 -1.31701 -1.23008 -1.22783 -1.06487 -1.04524 -0.99236 -0.93328 -0.88028 -0.86808 -0.84303 -0.80869 -0.79630 -0.74537 -0.73605 -0.70130 -0.67373 -0.66924 -0.64147 -0.62801 -0.59703 -0.59657 -0.57954 -0.55615 -0.54911 -0.54161 -0.53117 -0.51291 -0.50440 -0.49743 -0.47865 -0.47463 -0.47285 -0.47077 -0.45239 -0.44662 -0.44606 -0.44017 -0.43799 -0.43482 -0.42713 -0.41877 -0.41470 -0.41311 -0.41006 -0.39994 -0.35554 -0.34932 -0.33751 -0.32729 -0.31920 -0.30903 -0.29622 -0.27960 -0.27227 -0.25569 -0.09599 -0.06870 -0.06005 -0.05217 -0.02300 -0.00565 0.00112 0.00667 0.00952 0.01048 0.02078 0.02538 0.02875 0.03423 0.04185 0.05034 0.05176 0.05489 0.06123 0.06657 0.06933 0.07143 0.07618 0.07886 0.08324 0.08601 0.09144 0.09241 0.09748 0.10562 0.11260 0.11670 0.11737 0.11818 0.12053 0.12147 0.12814 0.12984 0.13645 0.13876 0.14138 0.14409 0.14439 0.14954 0.15698 0.15790 0.15990 0.16756 0.16962 0.17110 0.17534 0.17835 0.17888 0.18416 0.18650 0.19072 0.19217 0.19712 0.19888 0.20250 0.20754 0.20907 0.21320 0.21581 0.21968 0.22437 0.22465 0.22999 0.23203 0.23388 0.23674 0.24243 0.24872 0.25139 0.25381 0.25809 0.26076 0.26203 0.27072 0.27474 0.27564 0.27902 0.28177 0.28608 0.28739 0.28831 0.29637 0.29863 0.30302 0.31182 0.31303 0.32015 0.32218 0.32634 0.32727 0.33325 0.34039 0.34447 0.34734 0.35497 0.36235 0.36524 0.37209 0.37665 0.38490 0.39142 0.39572 0.39721 0.40666 0.42101 0.42746 0.43670 0.44089 0.45005 0.45847 0.46556 0.46971 0.47471 0.48318 0.49339 0.49935 0.50442 0.51260 0.52421 0.53247 0.53369 0.53797 0.54260 0.55138 0.55675 0.57061 0.57444 0.57793 0.58093 0.58892 0.59846 0.60241 0.60976 0.62096 0.62485 0.63251 0.63660 0.64912 0.65730 0.66315 0.66685 0.67520 0.68030 0.68602 0.68951 0.69484 0.69817 0.70906 0.71278 0.72445 0.72665 0.73453 0.74023 0.75567 0.76279 0.77001 0.78415 0.79473 0.80189 0.80768 0.81580 0.82965 0.83381 0.84121 0.84891 0.85237 0.86368 0.86669 0.87059 0.87737 0.88562 0.89501 0.90917 0.91931 0.92244 0.93493 0.94136 0.94972 0.95635 0.96295 0.96869 0.97524 0.98296 0.99072 1.01017 1.01356 1.01963 1.03104 1.04393 1.04972 1.05789 1.06734 1.07929 1.08355 1.10112 1.10810 1.11195 1.13837 1.14732 1.17440 1.17900 1.18590 1.21068 1.21602 1.23265 1.23801 1.24149 1.27064 1.28997 1.30522 1.33167 1.34308 1.35546 1.39416 1.40113 1.41378 1.42143 1.43133 1.43408 1.44089 1.45738 1.45923 1.46887 1.49008 1.49482 1.49860 1.50028 1.50500 1.51101 1.51506 1.52266 1.52740 1.53224 1.54394 1.55340 1.56611 1.57904 1.58925 1.59481 1.60207 1.60237 1.63272 1.64763 1.66566 1.66854 1.67242 1.68401 1.68831 1.69801 1.70624 1.71807 1.72936 1.75153 1.76524 1.77450 1.77737 1.79106 1.80635 1.81305 1.81916 1.83822 1.85330 1.87613 1.88036 1.88733 1.90062 1.91809 1.92514 1.93593 1.95101 1.95464 1.96194 1.98037 1.98676 2.00451 2.01741 2.02652 2.03344 2.04505 2.05784 2.07307 2.10225 2.11275 2.12091 2.15741 2.17140 2.18754 2.20510 2.22672 2.24005 2.24909 2.26766 2.29323 2.32562 2.34917 2.36245 2.38360 2.39358 2.39551 2.40632 2.42628 2.43691 2.47766 2.48184 2.48724 2.51386 2.51926 2.54924 2.56556 2.60209 2.61993 2.63723 2.67066 2.68229 2.68704 2.70327 2.71016 2.72376 2.73379 2.73787 2.73924 2.74752 2.76153 2.76651 2.78199 2.78447 2.80921 2.83080 2.84417 2.84740 2.84963 2.85505 2.86318 2.89263 2.90149 2.91021 2.91608 2.92421 2.93641 2.93768 2.95685 2.97842 3.00066 3.00933 3.01413 3.04267 3.05765 3.14539 3.16080 3.19604 3.20568 3.28098 3.33354 3.35708 3.39203 3.40308 3.43466 3.46107 3.48751 3.49343 3.53272 3.57281 3.60111 3.61783 3.64780 3.69904 3.71483 3.71937 3.75101 3.75823 3.77225 3.77679 3.78548 3.79624 3.84123 3.88072 3.88866 3.90056 3.92475 3.93035 3.93230 3.95115 3.97333 4.00228 4.03740 4.07599 4.09011 4.12798 4.18458 4.20041 4.27407 4.34720 4.39307 4.46661 4.53968 4.63270 4.83287 4.92148 4.95244 5.06197 5.06639 5.20074 5.20483 5.29369 5.77334 6.31848 6.34809 6.36953 6.38057 6.38505 6.44223 6.49194 6.73536 6.78359 9.77759 23.52241 23.64152 23.65903 23.84947 23.85705 23.88093 23.90429 23.91962 23.96579 24.04876 24.09154 24.11261 24.14181 25.81966 26.04496 26.56551 35.53164 35.64476 35.69732 49.99473 66.75925 66.77899 66.83048 215.76888 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl F F F O N N N C C C C C C C C C C C C C H H H H H H H H H 0.486670 -0.115825 -0.112662 -0.111443 -0.280411 0.388473 -0.180142 0.079662 -1.147265 1.015351 0.020458 0.050716 0.042442 -0.090929 -0.258989 -0.657010 -0.338881 -0.207603 -0.539514 -0.010513 0.406325 0.235832 0.184887 0.146282 0.194752 0.216610 0.147127 0.122595 0.153621 0.159384 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl F F F O N N N C C C C C C C C C C C C C 0.486670 -0.115825 -0.112662 -0.111443 -0.280411 0.388473 -0.180142 0.079662 -0.726545 1.015351 0.020458 0.196997 0.237194 0.125681 -0.111862 -0.503389 -0.216286 -0.048219 -0.539514 -0.010513 0.406325 -0.00000 4.15110275e-01 2.64024436e+00 5.91127839e-01 2.28167265e+02 2.68646966e+00 2.20380955e+02 8.05083297e+00 7.41928018e+00 1.37561322e+02 0.0015 0.0016 0.0019 1.0925 2.2441 3.7352 17.5146 25.9519 39.2114 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5133 25.9499 39.2114 42.7188 54.2773 88.7417 102.1086 108.1281 158.7211 189.3141 224.2659 238.0123 298.1173 308.1434 318.8950 348.9930 385.4292 399.3963 424.2436 432.7116 457.4986 472.2025 508.2889 513.9316 536.9296 555.4982 606.6774 626.9281 647.1734 682.1406 722.4830 749.6395 762.4980 765.6063 788.9452 799.8106 840.6521 861.7156 875.1821 885.1121 888.3401 946.3227 952.2854 959.7106 1024.2310 1026.0879 1042.7095 1061.1884 1098.5791 1114.6865 1125.3040 1152.9542 1171.3704 1174.3566 1189.5267 1196.6639 1226.3816 1236.4246 1286.8146 1300.3809 1323.3798 1326.6620 1371.1413 1385.2053 1417.5762 1438.8638 1475.7956 1490.3651 1496.3973 1549.9074 1578.9913 1596.9133 1625.0958 1669.9111 1720.7604 3080.2229 3133.4773 3151.4510 3180.2202 3205.6518 3207.8307 3221.2557 3222.3352 3242.9254 12.8047 7.9442 7.7582 12.4430 7.0548 5.4466 7.3108 7.4911 7.9263 9.4943 8.0970 7.5104 6.9250 8.9352 7.3549 8.7397 5.8635 5.8322 3.6470 4.9608 3.9648 3.0967 4.0962 10.2837 3.2196 10.0164 6.5016 7.5142 7.6730 4.9536 12.6950 4.3916 5.7217 1.7388 4.1348 4.1956 3.9543 4.7900 1.9805 2.7269 2.0115 1.6306 1.6815 1.4067 1.2997 1.3369 3.4021 2.4043 11.1317 3.2538 4.1024 5.5376 2.0903 2.0180 1.1995 3.8714 1.4315 2.6662 3.1405 3.8647 1.7261 3.3343 1.8188 1.3542 2.1822 2.7684 1.2479 2.2329 2.1144 3.3166 5.8887 6.5757 5.3802 5.3760 12.4879 1.0657 1.0905 1.1009 1.0907 1.0895 1.0907 1.0953 1.0983 1.0936 0.0023 0.0032 0.0070 0.0134 0.0122 0.0253 0.0449 0.0516 0.1176 0.2005 0.2399 0.2507 0.3626 0.4999 0.4407 0.6272 0.5132 0.5481 0.3867 0.5473 0.4889 0.4068 0.6235 1.6003 0.5469 1.8211 1.4099 1.7401 1.8935 1.3581 3.9042 1.4541 1.9600 0.6005 1.5164 1.5813 1.6465 2.0956 0.8938 1.2587 0.9352 0.8604 0.8984 0.7634 0.8033 0.8293 2.1794 1.5952 7.9154 2.3820 3.0608 4.3371 1.6898 1.6397 1.0000 3.2664 1.2685 2.4015 3.0639 3.8504 1.7811 3.4576 2.0147 1.5309 2.5836 3.3769 1.6013 2.9222 2.7895 4.6941 8.6502 9.8799 8.3716 8.8327 21.7862 5.9572 6.3085 6.4420 6.4996 6.5963 6.6125 6.6965 6.7193 6.7764 1.5256 1.9358 1.0591 1.0577 1.9630 0.4454 0.2297 0.9263 0.3713 0.8534 4.6025 1.5821 1.2676 2.7400 2.5913 2.5945 3.9863 1.8644 3.7020 4.3080 19.7521 9.9951 2.4164 4.4003 2.1397 13.0553 8.6502 1.5114 5.6639 5.2441 42.0184 5.2970 3.0989 26.8346 53.9745 24.5907 25.5203 44.8944 5.4254 65.2186 35.8466 2.0763 3.3059 1.4308 0.2680 1.0818 13.4043 9.6748 247.1919 72.1459 194.0888 176.4562 10.6400 40.3985 16.2141 506.1755 2.9293 1.3945 8.6651 10.5692 2.2153 40.0387 29.8884 51.0682 38.1714 162.6301 13.0121 100.6003 116.1765 764.3339 70.0436 30.2792 66.1655 218.2432 472.6698 16.9538 22.5584 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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 0 306.6068095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;6;7;8;5;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1072,3.4418,-.4358;.0227,-3.4612,1.6704;1.2858,-2.7298,.0503;.1965,-4.5981,-.1721;-1.8091,-3.1238,-1.0895;-1.9444,.7944,.5795;-1.1254,-1.3274,.2625;1.7443,3.4677,.7176;-.9247,.9681,1.6532;.3746,1.526,1.1258;-2.0174,-.416,-.1064;-2.7515,1.848,.2797;-3.0237,-.5042,-1.1178;1.3606,.7078,.5592;-3.7019,1.7771,-.6986;-3.8333,.5642,-1.4063;.6289,2.8948,1.1831;2.5243,1.287,.0758;2.6481,2.6748,.1805;-1.0937,-2.5703,-.2713;.1113,-3.3616,.3244;-.7765,-.0069,2.1096;-1.3604,1.6433,2.3906;-2.5887,2.7422,.8657;-3.1059,-1.4421,-1.6442;1.2081,-.3617,.4968;-4.3268,2.6341,-.9068;-.0915,3.5731,1.6344;-4.5802,.4727,-2.1868;3.3123,.6928,-.3663; oldchk=opt-b3lyp-pople.chk #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 Flupyrimin CONF2 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 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 545 A 524 A 524 845 545 80 80 1774.3499746896 30 30 30 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 -0.0311366806 0.000000 8.292806 0.000000 6.803335 2.180648 0.000000 8.944438 2.171973 2.174053 0.000000 8.862058 3.329595 3.321552 2.652845 0.000000 6.682908 4.813437 4.809828 5.850386 4.260971 0.000000 7.114265 2.802325 2.797403 3.554319 2.349913 2.296413 0.000000 2.629508 7.202842 6.250174 8.260993 7.703216 4.557644 5.606728 0.000000 5.983568 4.529451 4.596751 5.964124 5.004786 1.490929 2.691442 3.774505 0.000000 4.476786 5.029114 4.483168 6.262591 5.594246 2.492199 3.337199 2.411040 1.509115 0.000000 7.245816 4.073318 4.036032 4.732367 2.888211 1.393166 1.327600 5.469251 2.491206 3.318278 0.000000 7.077702 6.149595 6.108136 7.102606 5.242288 1.360677 3.567663 4.798701 2.449116 3.254494 2.411196 0.000000 8.178305 5.079155 4.988933 5.293744 2.887598 2.394137 2.487246 6.471319 3.775149 4.550026 1.429397 2.749529 0.000000 4.001084 4.517201 3.475901 5.481095 5.238899 3.306182 3.226488 2.790929 2.546958 1.400941 3.621731 4.276405 4.847982 0.000000 7.988925 6.850115 6.763925 7.491159 5.268187 2.385011 4.147343 5.875863 3.728133 4.473170 2.828070 1.365849 2.416569 5.324928 0.000000 8.501460 6.366968 6.259216 6.664192 4.218842 2.750420 3.700841 6.637181 4.240824 5.004304 2.438887 2.379407 1.371189 5.555283 1.410432 0.000000 3.875379 6.403354 5.775019 7.626689 6.879785 3.376077 4.663920 1.337540 2.519287 1.393420 4.430268 3.652286 5.494395 2.389015 4.852502 5.661196 0.000000 2.722216 5.598764 4.203494 6.333594 6.292125 4.523881 4.493336 2.403267 3.805964 2.404360 4.853910 5.309462 5.950849 1.386862 6.293318 6.568008 2.720937 0.000000 1.759828 6.838380 5.575220 7.683104 7.423139 4.978580 5.501262 1.316808 4.224541 2.717081 5.603800 5.463448 6.630261 2.381250 6.473166 6.998724 2.265117 1.397268 0.000000 7.951215 2.410439 2.406447 2.405463 1.219621 3.573359 1.353031 6.744616 4.031465 4.570246 2.349777 4.751180 2.951295 4.178453 5.087753 4.314941 5.911857 5.299930 6.458855 0.000000 7.926617 1.352545 1.361565 1.335202 2.396558 4.643570 2.381327 7.032790 4.645920 4.959776 3.659659 5.944511 4.480218 4.263299 6.480175 5.828091 6.336167 5.243450 6.549384 1.559788 0.000000 6.497944 3.572611 3.988513 5.218388 4.584224 2.084967 2.297238 4.512747 1.086633 2.154652 2.572502 3.269505 3.963925 2.735256 4.430197 4.693823 3.354589 4.087281 4.758278 3.512894 3.902386 0.000000 6.412316 5.337312 5.621694 6.924275 5.919200 2.083650 3.661862 3.970701 1.090616 2.150246 3.302618 2.536294 4.436949 3.410680 3.878649 4.657964 2.642268 4.536079 4.692204 4.991118 5.610982 1.772841 0.000000 6.857035 6.778568 6.754289 7.919250 6.232216 2.071504 4.366639 4.395866 2.556738 3.213718 3.353493 1.081423 3.829165 4.453096 2.148941 3.384581 3.236887 5.374453 5.281916 5.634811 6.696205 3.519798 2.245366 0.000000 8.794373 4.985011 4.880170 4.799209 2.194788 3.360922 2.751500 7.294428 4.630277 5.347461 2.145301 3.827802 1.078710 5.424612 3.407731 2.147315 6.383651 6.488838 7.306629 2.684433 4.231944 4.645018 5.370798 4.906709 0.000000 4.872485 3.519840 2.411112 4.406565 4.387366 3.358825 2.536274 3.873041 2.766640 2.157234 3.281901 4.539678 4.531582 1.082117 5.487458 5.467694 3.378020 2.151239 3.375528 3.281228 3.198753 2.581778 3.768745 4.917982 4.935752 0.000000 8.485618 7.919102 7.822347 8.561803 6.286923 3.357004 5.225921 6.339692 4.572068 5.240394 3.908599 2.123031 3.404636 6.181109 1.080880 2.185833 5.384675 7.051042 7.059221 6.159772 7.560446 5.355169 4.544650 2.484809 4.318599 6.448271 0.000000 4.683205 7.035302 6.643308 8.373456 7.430872 3.502456 5.192922 2.054736 2.735087 2.160270 4.759477 3.447700 5.726800 3.387430 4.658758 5.683431 1.087600 3.807641 3.229001 6.509835 7.060233 3.675796 2.430240 2.741780 6.707312 4.297197 5.027602 0.000000 9.346273 7.179120 7.047768 7.251800 4.670932 3.834545 4.601687 7.576665 5.324897 6.052474 3.418464 3.364472 2.126023 6.549005 2.165075 1.084129 6.660216 7.500443 7.918479 5.008461 6.558791 5.758226 5.717532 4.293591 2.476841 6.434529 2.524799 6.660562 0.000000 2.862432 5.676770 3.999345 6.143282 6.427914 5.342085 4.916277 3.366511 4.701738 3.398659 5.450048 6.206598 6.491696 2.160109 7.105344 7.222101 3.801298 1.081426 2.160673 5.483622 5.211719 4.830964 5.507999 6.367137 6.883606 2.506932 7.900408 4.887241 8.102778 0.000000 C13H9ClF3N3O 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 0 306.6068095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;6;7;8;5;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1434,-1.3289,-.9513;-2.725,-2.2781,1.4897;-1.4764,-2.7285,-.2404;-3.637,-2.9319,-.3699;-3.6663,-.3746,-1.0748;-.491,1.898,.6305;-1.7436,.0181,.2179;3.8392,.4906,.4281;.3018,1.0897,1.6006;1.4871,.4167,.9529;-1.5479,1.3026,-.0546;-.1269,3.192,.4195;-2.2604,2.1451,-.9632;1.374,-.8101,.2861;-.7911,3.997,-.4616;-1.8853,3.4489,-1.1627;2.7462,1.0121,.996;2.4994,-1.3653,-.3044;3.6998,-.6577,-.2013;-2.7577,-.6934,-.3262;-2.6614,-2.178,.1424;-.3767,.3591,2.0325;.6304,1.7755,2.3824;.7217,3.5377,.9939;-3.0941,1.7039,-1.4865;.4164,-1.3111,.2304;-.4745,5.021,-.6008;2.896,1.9527,1.521;-2.4368,4.0614,-1.867;2.4578,-2.3116,-.8262; 0.3452107 0.1824703 0.1328222 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= 524 RedAO= T EigKep= 1.49D-06 NBF= 524 NBsUse= 524 1.00D-06 EigRej= -1.00D+00 NBFU= 524 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= 542 541 541 542 542 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1500.35529618676 -1500.35529619 1 1.495500632153e+03 -7.080596320658e+03 2.310421554309e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324016641 LenY= 11323719071 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. PT151.600S Wed Sep 4 23:56:41 2024 -101.56163 -24.71223 -24.71070 -24.71011 -19.11806 -14.43025 -14.34290 -14.31335 -10.42217 -10.30002 -10.29458 -10.28713 -10.27165 -10.25666 -10.24211 -10.23381 -10.22294 -10.22171 -10.21590 -10.21456 -10.21269 -9.47636 -7.24090 -7.23140 -7.23065 -1.31701 -1.23008 -1.22783 -1.06487 -1.04524 -0.99236 -0.93328 -0.88028 -0.86808 -0.84303 -0.80869 -0.79630 -0.74537 -0.73605 -0.70130 -0.67373 -0.66924 -0.64147 -0.62801 -0.59703 -0.59657 -0.57954 -0.55615 -0.54911 -0.54161 -0.53117 -0.51291 -0.50440 -0.49743 -0.47865 -0.47463 -0.47285 -0.47077 -0.45239 -0.44662 -0.44606 -0.44017 -0.43799 -0.43482 -0.42713 -0.41877 -0.41470 -0.41311 -0.41006 -0.39994 -0.35554 -0.34932 -0.33751 -0.32729 -0.31920 -0.30903 -0.29622 -0.27960 -0.27227 -0.25569 -0.09599 -0.06870 -0.06005 -0.05217 -0.02300 -0.00565 0.00112 0.00667 0.00952 0.01048 0.02078 0.02538 0.02875 0.03423 0.04185 0.05034 0.05176 0.05489 0.06123 0.06657 0.06933 0.07143 0.07618 0.07886 0.08324 0.08601 0.09144 0.09241 0.09748 0.10562 0.11260 0.11670 0.11737 0.11818 0.12053 0.12147 0.12814 0.12984 0.13645 0.13876 0.14138 0.14409 0.14439 0.14954 0.15698 0.15790 0.15990 0.16756 0.16962 0.17110 0.17534 0.17835 0.17888 0.18416 0.18650 0.19072 0.19217 0.19712 0.19888 0.20250 0.20754 0.20907 0.21320 0.21581 0.21968 0.22437 0.22465 0.22999 0.23203 0.23388 0.23674 0.24243 0.24872 0.25139 0.25381 0.25809 0.26076 0.26203 0.27072 0.27474 0.27564 0.27902 0.28177 0.28608 0.28739 0.28831 0.29637 0.29863 0.30302 0.31182 0.31303 0.32015 0.32218 0.32634 0.32727 0.33325 0.34039 0.34447 0.34734 0.35497 0.36235 0.36524 0.37209 0.37665 0.38490 0.39142 0.39572 0.39721 0.40666 0.42101 0.42746 0.43670 0.44089 0.45005 0.45847 0.46556 0.46971 0.47471 0.48318 0.49339 0.49935 0.50442 0.51260 0.52421 0.53247 0.53369 0.53797 0.54260 0.55138 0.55675 0.57061 0.57444 0.57793 0.58093 0.58892 0.59846 0.60241 0.60976 0.62096 0.62485 0.63251 0.63660 0.64912 0.65730 0.66315 0.66685 0.67520 0.68030 0.68602 0.68951 0.69484 0.69817 0.70906 0.71278 0.72445 0.72665 0.73453 0.74023 0.75567 0.76279 0.77001 0.78415 0.79473 0.80189 0.80768 0.81580 0.82965 0.83381 0.84121 0.84891 0.85237 0.86368 0.86669 0.87059 0.87737 0.88562 0.89501 0.90917 0.91931 0.92244 0.93493 0.94136 0.94972 0.95635 0.96295 0.96869 0.97524 0.98296 0.99072 1.01017 1.01356 1.01963 1.03104 1.04393 1.04972 1.05789 1.06734 1.07929 1.08355 1.10112 1.10810 1.11195 1.13837 1.14732 1.17440 1.17900 1.18590 1.21068 1.21602 1.23265 1.23801 1.24149 1.27064 1.28997 1.30522 1.33167 1.34308 1.35546 1.39416 1.40113 1.41378 1.42143 1.43133 1.43408 1.44089 1.45738 1.45923 1.46887 1.49008 1.49482 1.49860 1.50028 1.50500 1.51101 1.51506 1.52266 1.52740 1.53224 1.54394 1.55340 1.56611 1.57904 1.58925 1.59481 1.60207 1.60237 1.63272 1.64764 1.66566 1.66854 1.67242 1.68401 1.68831 1.69801 1.70624 1.71807 1.72936 1.75153 1.76524 1.77450 1.77737 1.79106 1.80635 1.81305 1.81916 1.83822 1.85330 1.87613 1.88036 1.88733 1.90062 1.91809 1.92514 1.93593 1.95101 1.95464 1.96194 1.98037 1.98676 2.00451 2.01741 2.02652 2.03344 2.04505 2.05784 2.07307 2.10225 2.11275 2.12091 2.15741 2.17140 2.18754 2.20510 2.22672 2.24005 2.24909 2.26766 2.29323 2.32562 2.34917 2.36245 2.38360 2.39358 2.39551 2.40632 2.42628 2.43691 2.47766 2.48184 2.48724 2.51386 2.51926 2.54924 2.56556 2.60209 2.61993 2.63723 2.67066 2.68229 2.68704 2.70327 2.71016 2.72376 2.73379 2.73787 2.73924 2.74752 2.76153 2.76651 2.78199 2.78447 2.80921 2.83080 2.84417 2.84740 2.84963 2.85505 2.86318 2.89263 2.90149 2.91021 2.91608 2.92421 2.93641 2.93768 2.95685 2.97842 3.00066 3.00933 3.01413 3.04267 3.05765 3.14539 3.16080 3.19604 3.20568 3.28098 3.33354 3.35708 3.39203 3.40308 3.43466 3.46107 3.48751 3.49343 3.53272 3.57281 3.60111 3.61783 3.64780 3.69904 3.71483 3.71937 3.75101 3.75823 3.77225 3.77679 3.78548 3.79624 3.84123 3.88072 3.88866 3.90056 3.92475 3.93035 3.93230 3.95115 3.97333 4.00228 4.03740 4.07599 4.09011 4.12798 4.18458 4.20041 4.27407 4.34720 4.39307 4.46661 4.53968 4.63270 4.83287 4.92148 4.95244 5.06197 5.06639 5.20074 5.20483 5.29369 5.77334 6.31848 6.34809 6.36953 6.38057 6.38505 6.44223 6.49194 6.73536 6.78359 9.77759 23.52241 23.64152 23.65903 23.84947 23.85705 23.88093 23.90429 23.91962 23.96579 24.04876 24.09154 24.11261 24.14181 25.81966 26.04496 26.56551 35.53164 35.64476 35.69732 49.99473 66.75925 66.77899 66.83048 215.76888 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl F F F O N N N C C C C C C C C C C C C C H H H H H H H H H 0.486670 -0.115825 -0.112662 -0.111443 -0.280411 0.388474 -0.180142 0.079662 -1.147265 1.015351 0.020457 0.050716 0.042441 -0.090929 -0.258989 -0.657010 -0.338881 -0.207603 -0.539514 -0.010514 0.406325 0.235832 0.184887 0.146282 0.194752 0.216610 0.147127 0.122595 0.153621 0.159384 -0.00000 1.0551 6.7108 1.5025 6.9574 -160.6950 -109.7883 -123.8431 -10.8944 0.7958 0.7759 -29.2529 21.6538 7.5991 -10.8944 0.7958 0.7759 -78.6699 35.3672 6.2519 -7.2544 8.1823 11.4706 -9.7410 -3.4497 -12.5246 20.9427 -6697.9801 -2739.5870 -639.2998 -21.0036 -113.8323 36.7286 -60.0892 -10.9357 7.2216 -1510.9745 -1115.6585 -586.4524 -29.4053 53.7406 17.6348 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA ALCAMI 2024-09-04T00:00:00.000 0 Wavefunction Flupyrimin CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1500.3552962 RMSD=6.450e-09 Dipole=-1.9388499,1.8928342,0.3881776 Quadrupole=10.6689848,-16.3538873,5.6849025,-15.5246667,0.4995124,-0.5298728 PG=C01 [X(C13H9Cl1F3N3O1)] 0 4.1071977137 3.4417885608 -0.4358478235 0 0.0226586973 -3.4611816003 1.6703766793 0 1.2858142467 -2.7298286021 0.0502571031 0 0.1964652714 -4.5980855865 -0.1720967951 0 -1.8090911434 -3.1237509801 -1.0895213142 0 -1.9443814419 0.7943967777 0.5795158585 0 -1.1253547951 -1.3274378118 0.2624602236 0 1.7443347883 3.4676741632 0.7176335085 0 -0.9246540608 0.9680658253 1.6532306394 0 0.3745611404 1.5259566514 1.1257606618 0 -2.0174025421 -0.4160081544 -0.1064139319 0 -2.7514992008 1.8480270188 0.2797402467 0 -3.0236596415 -0.5041615159 -1.1177746452 0 1.3606038882 0.7077934317 0.5592244804 0 -3.7019386693 1.7770763234 -0.6986126219 0 -3.8333439527 0.5641559604 -1.4063388425 0 0.6289490013 2.8947565482 1.1831355516 0 2.5242966892 1.2869955036 0.0757685768 0 2.6481132147 2.6748241945 0.180458659 0 -1.0937053807 -2.570313274 -0.2713492378 0 0.1112500621 -3.3615680785 0.3244175439 0 -0.7765089423 -0.0069105814 2.1095707935 0 -1.3603809388 1.6432684441 2.3905813161 0 -2.588726177 2.7422220417 0.8657406602 0 -3.1058690057 -1.4421306315 -1.6441495183 0 1.208123813 -0.3617082093 0.4968314746 0 -4.3267599819 2.6341438013 -0.9067817341 0 -0.0915055742 3.5731017896 1.6344306908 0 -4.580229948 0.4726863262 -2.1868070305 0 3.3123234857 0.6928144972 -0.3663227495 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C13H9ClF3N3O)] 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 0 306.6068095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;6;7;8;5;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1072,3.4418,-.4358;.0227,-3.4612,1.6704;1.2858,-2.7298,.0503;.1965,-4.5981,-.1721;-1.8091,-3.1238,-1.0895;-1.9444,.7944,.5795;-1.1254,-1.3274,.2625;1.7443,3.4677,.7176;-.9247,.9681,1.6532;.3746,1.526,1.1258;-2.0174,-.416,-.1064;-2.7515,1.848,.2797;-3.0237,-.5042,-1.1178;1.3606,.7078,.5592;-3.7019,1.7771,-.6986;-3.8333,.5642,-1.4063;.6289,2.8948,1.1831;2.5243,1.287,.0758;2.6481,2.6748,.1805;-1.0937,-2.5703,-.2713;.1113,-3.3616,.3244;-.7765,-.0069,2.1096;-1.3604,1.6433,2.3906;-2.5887,2.7422,.8657;-3.1059,-1.4421,-1.6442;1.2081,-.3617,.4968;-4.3268,2.6341,-.9068;-.0915,3.5731,1.6344;-4.5802,.4727,-2.1868;3.3123,.6928,-.3663; oldchk=opt-b3lyp-pople.chk #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 Flupyrimin CONF2 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 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 545 A 524 A 524 845 545 80 80 1774.3499746896 30 30 30 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 -0.0311366806 0.000000 8.292806 0.000000 6.803335 2.180648 0.000000 8.944438 2.171973 2.174053 0.000000 8.862058 3.329595 3.321552 2.652845 0.000000 6.682908 4.813437 4.809828 5.850386 4.260971 0.000000 7.114265 2.802325 2.797403 3.554319 2.349913 2.296413 0.000000 2.629508 7.202842 6.250174 8.260993 7.703216 4.557644 5.606728 0.000000 5.983568 4.529451 4.596751 5.964124 5.004786 1.490929 2.691442 3.774505 0.000000 4.476786 5.029114 4.483168 6.262591 5.594246 2.492199 3.337199 2.411040 1.509115 0.000000 7.245816 4.073318 4.036032 4.732367 2.888211 1.393166 1.327600 5.469251 2.491206 3.318278 0.000000 7.077702 6.149595 6.108136 7.102606 5.242288 1.360677 3.567663 4.798701 2.449116 3.254494 2.411196 0.000000 8.178305 5.079155 4.988933 5.293744 2.887598 2.394137 2.487246 6.471319 3.775149 4.550026 1.429397 2.749529 0.000000 4.001084 4.517201 3.475901 5.481095 5.238899 3.306182 3.226488 2.790929 2.546958 1.400941 3.621731 4.276405 4.847982 0.000000 7.988925 6.850115 6.763925 7.491159 5.268187 2.385011 4.147343 5.875863 3.728133 4.473170 2.828070 1.365849 2.416569 5.324928 0.000000 8.501460 6.366968 6.259216 6.664192 4.218842 2.750420 3.700841 6.637181 4.240824 5.004304 2.438887 2.379407 1.371189 5.555283 1.410432 0.000000 3.875379 6.403354 5.775019 7.626689 6.879785 3.376077 4.663920 1.337540 2.519287 1.393420 4.430268 3.652286 5.494395 2.389015 4.852502 5.661196 0.000000 2.722216 5.598764 4.203494 6.333594 6.292125 4.523881 4.493336 2.403267 3.805964 2.404360 4.853910 5.309462 5.950849 1.386862 6.293318 6.568008 2.720937 0.000000 1.759828 6.838380 5.575220 7.683104 7.423139 4.978580 5.501262 1.316808 4.224541 2.717081 5.603800 5.463448 6.630261 2.381250 6.473166 6.998724 2.265117 1.397268 0.000000 7.951215 2.410439 2.406447 2.405463 1.219621 3.573359 1.353031 6.744616 4.031465 4.570246 2.349777 4.751180 2.951295 4.178453 5.087753 4.314941 5.911857 5.299930 6.458855 0.000000 7.926617 1.352545 1.361565 1.335202 2.396558 4.643570 2.381327 7.032790 4.645920 4.959776 3.659659 5.944511 4.480218 4.263299 6.480175 5.828091 6.336167 5.243450 6.549384 1.559788 0.000000 6.497944 3.572611 3.988513 5.218388 4.584224 2.084967 2.297238 4.512747 1.086633 2.154652 2.572502 3.269505 3.963925 2.735256 4.430197 4.693823 3.354589 4.087281 4.758278 3.512894 3.902386 0.000000 6.412316 5.337312 5.621694 6.924275 5.919200 2.083650 3.661862 3.970701 1.090616 2.150246 3.302618 2.536294 4.436949 3.410680 3.878649 4.657964 2.642268 4.536079 4.692204 4.991118 5.610982 1.772841 0.000000 6.857035 6.778568 6.754289 7.919250 6.232216 2.071504 4.366639 4.395866 2.556738 3.213718 3.353493 1.081423 3.829165 4.453096 2.148941 3.384581 3.236887 5.374453 5.281916 5.634811 6.696205 3.519798 2.245366 0.000000 8.794373 4.985011 4.880170 4.799209 2.194788 3.360922 2.751500 7.294428 4.630277 5.347461 2.145301 3.827802 1.078710 5.424612 3.407731 2.147315 6.383651 6.488838 7.306629 2.684433 4.231944 4.645018 5.370798 4.906709 0.000000 4.872485 3.519840 2.411112 4.406565 4.387366 3.358825 2.536274 3.873041 2.766640 2.157234 3.281901 4.539678 4.531582 1.082117 5.487458 5.467694 3.378020 2.151239 3.375528 3.281228 3.198753 2.581778 3.768745 4.917982 4.935752 0.000000 8.485618 7.919102 7.822347 8.561803 6.286923 3.357004 5.225921 6.339692 4.572068 5.240394 3.908599 2.123031 3.404636 6.181109 1.080880 2.185833 5.384675 7.051042 7.059221 6.159772 7.560446 5.355169 4.544650 2.484809 4.318599 6.448271 0.000000 4.683205 7.035302 6.643308 8.373456 7.430872 3.502456 5.192922 2.054736 2.735087 2.160270 4.759477 3.447700 5.726800 3.387430 4.658758 5.683431 1.087600 3.807641 3.229001 6.509835 7.060233 3.675796 2.430240 2.741780 6.707312 4.297197 5.027602 0.000000 9.346273 7.179120 7.047768 7.251800 4.670932 3.834545 4.601687 7.576665 5.324897 6.052474 3.418464 3.364472 2.126023 6.549005 2.165075 1.084129 6.660216 7.500443 7.918479 5.008461 6.558791 5.758226 5.717532 4.293591 2.476841 6.434529 2.524799 6.660562 0.000000 2.862432 5.676770 3.999345 6.143282 6.427914 5.342085 4.916277 3.366511 4.701738 3.398659 5.450048 6.206598 6.491696 2.160109 7.105344 7.222101 3.801298 1.081426 2.160673 5.483622 5.211719 4.830964 5.507999 6.367137 6.883606 2.506932 7.900408 4.887241 8.102778 0.000000 C13H9ClF3N3O 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 0 306.6068095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;6;7;8;5;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1434,-1.3289,-.9513;-2.725,-2.2781,1.4897;-1.4764,-2.7285,-.2404;-3.637,-2.9319,-.3699;-3.6663,-.3746,-1.0748;-.491,1.898,.6305;-1.7436,.0181,.2179;3.8392,.4906,.4281;.3018,1.0897,1.6006;1.4871,.4167,.9529;-1.5479,1.3026,-.0546;-.1269,3.192,.4195;-2.2604,2.1451,-.9632;1.374,-.8101,.2861;-.7911,3.997,-.4616;-1.8853,3.4489,-1.1627;2.7462,1.0121,.996;2.4994,-1.3653,-.3044;3.6998,-.6577,-.2013;-2.7577,-.6934,-.3262;-2.6614,-2.178,.1424;-.3767,.3591,2.0325;.6304,1.7755,2.3824;.7217,3.5377,.9939;-3.0941,1.7039,-1.4865;.4164,-1.3111,.2304;-.4745,5.021,-.6008;2.896,1.9527,1.521;-2.4368,4.0614,-1.867;2.4578,-2.3116,-.8262; 0.3452107 0.1824703 0.1328222 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= 524 RedAO= T EigKep= 1.49D-06 NBF= 524 NBsUse= 524 1.00D-06 EigRej= -1.00D+00 NBFU= 524 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= 542 541 541 542 542 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1500.35529618676 -1500.35529618667 0.000000000089 -1500.35529619 2 1.495500633239e+03 -7.080596319592e+03 2.310421552157e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324016641 LenY= 11323719071 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.7576 329.96 0.0149 0.000 78 81 -0.16200 79 81 0.59021 79 82 0.17605 80 81 -0.27006 -1500.21720803 2 Singlet-A 3.8606 321.15 0.1330 0.000 79 81 0.23946 80 81 0.63241 80 82 -0.11984 3 Singlet-A 4.3730 283.52 0.0085 0.000 76 81 -0.11466 78 81 0.60837 79 81 0.24378 79 82 -0.19089 4 Singlet-A 4.5445 272.82 0.0021 0.000 78 81 0.29025 78 82 -0.16008 79 81 -0.13639 79 82 0.53533 79 83 0.18778 80 82 0.12042 5 Singlet-A 4.6054 269.22 0.0556 0.000 80 82 0.55419 80 83 -0.39474 6 Singlet-A 4.7387 261.64 0.0186 0.000 75 81 0.10612 76 81 0.42791 76 82 0.12611 77 81 0.38509 79 82 -0.12008 80 82 0.10213 80 83 0.29939 7 Singlet-A 4.8116 257.68 0.1796 0.000 76 81 -0.27774 80 82 0.36258 80 83 0.47562 80 84 -0.11458 8 Singlet-A 4.8882 253.64 0.0057 0.000 76 81 -0.30568 77 81 0.38491 77 82 -0.11310 77 84 0.18252 80 84 0.43367 9 Singlet-A 4.9363 251.17 0.0241 0.000 76 81 0.18626 77 81 -0.37100 80 83 0.11521 80 84 0.53701 10 Singlet-A 5.0318 246.40 0.0308 0.000 75 84 -0.15896 76 81 0.13109 77 82 -0.16317 77 83 0.19275 78 82 0.38695 78 83 -0.14907 79 82 0.22780 79 83 -0.36904 PT9317.300S Thu Sep 5 00:16:37 2024 -101.56163 -24.71223 -24.71070 -24.71011 -19.11806 -14.43025 -14.34290 -14.31335 -10.42217 -10.30002 -10.29458 -10.28713 -10.27165 -10.25666 -10.24211 -10.23381 -10.22294 -10.22171 -10.21590 -10.21456 -10.21269 -9.47636 -7.24090 -7.23140 -7.23065 -1.31701 -1.23008 -1.22783 -1.06487 -1.04524 -0.99236 -0.93328 -0.88028 -0.86808 -0.84303 -0.80869 -0.79630 -0.74537 -0.73605 -0.70130 -0.67373 -0.66924 -0.64147 -0.62801 -0.59703 -0.59657 -0.57954 -0.55615 -0.54911 -0.54161 -0.53117 -0.51291 -0.50440 -0.49743 -0.47865 -0.47463 -0.47285 -0.47077 -0.45239 -0.44662 -0.44606 -0.44017 -0.43799 -0.43482 -0.42713 -0.41877 -0.41470 -0.41311 -0.41006 -0.39994 -0.35554 -0.34932 -0.33751 -0.32729 -0.31920 -0.30903 -0.29622 -0.27960 -0.27227 -0.25569 -0.09599 -0.06870 -0.06005 -0.05217 -0.02300 -0.00565 0.00112 0.00667 0.00952 0.01048 0.02078 0.02538 0.02875 0.03423 0.04185 0.05034 0.05176 0.05489 0.06123 0.06657 0.06933 0.07143 0.07618 0.07886 0.08324 0.08601 0.09144 0.09241 0.09748 0.10562 0.11260 0.11670 0.11737 0.11818 0.12053 0.12147 0.12814 0.12984 0.13645 0.13876 0.14138 0.14409 0.14439 0.14954 0.15698 0.15790 0.15990 0.16756 0.16962 0.17110 0.17534 0.17835 0.17888 0.18416 0.18650 0.19072 0.19217 0.19712 0.19888 0.20250 0.20754 0.20907 0.21320 0.21581 0.21968 0.22437 0.22465 0.22999 0.23203 0.23388 0.23674 0.24243 0.24872 0.25139 0.25381 0.25809 0.26076 0.26203 0.27072 0.27474 0.27564 0.27902 0.28177 0.28608 0.28739 0.28831 0.29637 0.29863 0.30302 0.31182 0.31303 0.32015 0.32218 0.32634 0.32727 0.33325 0.34039 0.34447 0.34734 0.35497 0.36235 0.36524 0.37209 0.37665 0.38490 0.39142 0.39572 0.39721 0.40666 0.42101 0.42746 0.43670 0.44089 0.45005 0.45847 0.46556 0.46971 0.47471 0.48318 0.49339 0.49935 0.50442 0.51260 0.52421 0.53247 0.53369 0.53797 0.54260 0.55138 0.55675 0.57061 0.57444 0.57793 0.58093 0.58892 0.59846 0.60241 0.60976 0.62096 0.62485 0.63251 0.63660 0.64912 0.65730 0.66315 0.66685 0.67520 0.68030 0.68602 0.68951 0.69484 0.69817 0.70906 0.71278 0.72445 0.72665 0.73453 0.74023 0.75567 0.76279 0.77001 0.78415 0.79473 0.80189 0.80768 0.81580 0.82965 0.83381 0.84121 0.84891 0.85237 0.86368 0.86669 0.87059 0.87737 0.88562 0.89501 0.90917 0.91931 0.92244 0.93493 0.94136 0.94972 0.95635 0.96295 0.96869 0.97524 0.98296 0.99072 1.01017 1.01356 1.01963 1.03104 1.04393 1.04972 1.05789 1.06734 1.07929 1.08355 1.10112 1.10810 1.11195 1.13837 1.14732 1.17440 1.17900 1.18590 1.21068 1.21602 1.23265 1.23801 1.24149 1.27064 1.28997 1.30522 1.33167 1.34308 1.35546 1.39416 1.40113 1.41378 1.42143 1.43133 1.43408 1.44089 1.45738 1.45923 1.46887 1.49008 1.49482 1.49860 1.50028 1.50500 1.51101 1.51506 1.52266 1.52740 1.53224 1.54394 1.55340 1.56611 1.57904 1.58925 1.59481 1.60207 1.60237 1.63272 1.64763 1.66566 1.66854 1.67242 1.68401 1.68831 1.69801 1.70624 1.71807 1.72936 1.75153 1.76524 1.77450 1.77737 1.79106 1.80635 1.81305 1.81916 1.83822 1.85330 1.87613 1.88036 1.88733 1.90062 1.91809 1.92514 1.93593 1.95101 1.95464 1.96194 1.98037 1.98676 2.00451 2.01741 2.02652 2.03344 2.04505 2.05784 2.07307 2.10225 2.11275 2.12091 2.15741 2.17140 2.18754 2.20510 2.22672 2.24005 2.24909 2.26766 2.29323 2.32562 2.34917 2.36245 2.38360 2.39358 2.39551 2.40632 2.42628 2.43691 2.47766 2.48184 2.48724 2.51386 2.51926 2.54924 2.56556 2.60209 2.61993 2.63723 2.67066 2.68229 2.68704 2.70327 2.71016 2.72376 2.73379 2.73787 2.73924 2.74752 2.76153 2.76651 2.78199 2.78447 2.80921 2.83080 2.84417 2.84740 2.84963 2.85505 2.86318 2.89263 2.90149 2.91021 2.91608 2.92421 2.93641 2.93768 2.95685 2.97842 3.00066 3.00933 3.01413 3.04267 3.05765 3.14539 3.16080 3.19604 3.20568 3.28098 3.33354 3.35708 3.39203 3.40308 3.43466 3.46107 3.48751 3.49343 3.53272 3.57281 3.60111 3.61783 3.64780 3.69904 3.71483 3.71937 3.75101 3.75823 3.77225 3.77679 3.78548 3.79624 3.84123 3.88072 3.88866 3.90056 3.92475 3.93035 3.93230 3.95115 3.97333 4.00228 4.03740 4.07599 4.09011 4.12798 4.18458 4.20041 4.27407 4.34720 4.39307 4.46661 4.53968 4.63270 4.83287 4.92148 4.95244 5.06197 5.06639 5.20074 5.20483 5.29369 5.77334 6.31848 6.34809 6.36953 6.38057 6.38505 6.44223 6.49194 6.73536 6.78359 9.77759 23.52241 23.64152 23.65903 23.84947 23.85705 23.88093 23.90429 23.91962 23.96579 24.04876 24.09154 24.11261 24.14181 25.81966 26.04496 26.56551 35.53164 35.64476 35.69732 49.99473 66.75925 66.77899 66.83048 215.76888 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl F F F O N N N C C C C C C C C C C C C C H H H H H H H H H 0.486670 -0.115825 -0.112662 -0.111443 -0.280411 0.388473 -0.180142 0.079662 -1.147265 1.015351 0.020457 0.050716 0.042442 -0.090929 -0.258989 -0.657010 -0.338881 -0.207603 -0.539514 -0.010513 0.406325 0.235832 0.184887 0.146282 0.194752 0.216610 0.147127 0.122595 0.153621 0.159384 -0.00000 1.0551 6.7108 1.5025 6.9574 -160.6949 -109.7883 -123.8431 -10.8945 0.7958 0.7759 -29.2528 21.6538 7.5990 -10.8945 0.7958 0.7759 -78.6699 35.3672 6.2519 -7.2544 8.1823 11.4706 -9.7410 -3.4497 -12.5247 20.9427 -6697.9801 -2739.5870 -639.2997 -21.0036 -113.8322 36.7285 -60.0893 -10.9357 7.2216 -1510.9744 -1115.6585 -586.4524 -29.4053 53.7407 17.6348 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA ALCAMI 2024-09-05T00:00:00.000 0 Electronic spectrum Flupyrimin CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1500.3552962 RMSD=3.836e-09 PG=C01 [X(C13H9Cl1F3N3O1)] 0 4.1071977137 3.4417885608 -0.4358478235 0 0.0226586973 -3.4611816003 1.6703766793 0 1.2858142467 -2.7298286021 0.0502571031 0 0.1964652714 -4.5980855865 -0.1720967951 0 -1.8090911434 -3.1237509801 -1.0895213142 0 -1.9443814419 0.7943967777 0.5795158585 0 -1.1253547951 -1.3274378118 0.2624602236 0 1.7443347883 3.4676741632 0.7176335085 0 -0.9246540608 0.9680658253 1.6532306394 0 0.3745611404 1.5259566514 1.1257606618 0 -2.0174025421 -0.4160081544 -0.1064139319 0 -2.7514992008 1.8480270188 0.2797402467 0 -3.0236596415 -0.5041615159 -1.1177746452 0 1.3606038882 0.7077934317 0.5592244804 0 -3.7019386693 1.7770763234 -0.6986126219 0 -3.8333439527 0.5641559604 -1.4063388425 0 0.6289490013 2.8947565482 1.1831355516 0 2.5242966892 1.2869955036 0.0757685768 0 2.6481132147 2.6748241945 0.180458659 0 -1.0937053807 -2.570313274 -0.2713492378 0 0.1112500621 -3.3615680785 0.3244175439 0 -0.7765089423 -0.0069105814 2.1095707935 0 -1.3603809388 1.6432684441 2.3905813161 0 -2.588726177 2.7422220417 0.8657406602 0 -3.1058690057 -1.4421306315 -1.6441495183 0 1.208123813 -0.3617082093 0.4968314746 0 -4.3267599819 2.6341438013 -0.9067817341 0 -0.0915055742 3.5731017896 1.6344306908 0 -4.580229948 0.4726863262 -2.1868070305 0 3.3123234857 0.6928144972 -0.3663227495 Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C13H9ClF3N3O)] 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 0 306.6068095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;6;7;8;5;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1072,3.4418,-.4358;.0227,-3.4612,1.6704;1.2858,-2.7298,.0503;.1965,-4.5981,-.1721;-1.8091,-3.1238,-1.0895;-1.9444,.7944,.5795;-1.1254,-1.3274,.2625;1.7443,3.4677,.7176;-.9247,.9681,1.6532;.3746,1.526,1.1258;-2.0174,-.416,-.1064;-2.7515,1.848,.2797;-3.0237,-.5042,-1.1178;1.3606,.7078,.5592;-3.7019,1.7771,-.6986;-3.8333,.5642,-1.4063;.6289,2.8948,1.1831;2.5243,1.287,.0758;2.6481,2.6748,.1805;-1.0937,-2.5703,-.2713;.1113,-3.3616,.3244;-.7765,-.0069,2.1096;-1.3604,1.6433,2.3906;-2.5887,2.7422,.8657;-3.1059,-1.4421,-1.6442;1.2081,-.3617,.4968;-4.3268,2.6341,-.9068;-.0915,3.5731,1.6344;-4.5802,.4727,-2.1868;3.3123,.6928,-.3663; oldchk=opt-b3lyp-pople.chk #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 Flupyrimin CONF2 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 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1034 A 908 A 908 1334 1034 80 80 1774.3499746896 30 30 30 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 -0.0311366806 0.000000 8.292806 0.000000 6.803335 2.180648 0.000000 8.944438 2.171973 2.174053 0.000000 8.862058 3.329595 3.321552 2.652845 0.000000 6.682908 4.813437 4.809828 5.850386 4.260971 0.000000 7.114265 2.802325 2.797403 3.554319 2.349913 2.296413 0.000000 2.629508 7.202842 6.250174 8.260993 7.703216 4.557644 5.606728 0.000000 5.983568 4.529451 4.596751 5.964124 5.004786 1.490929 2.691442 3.774505 0.000000 4.476786 5.029114 4.483168 6.262591 5.594246 2.492199 3.337199 2.411040 1.509115 0.000000 7.245816 4.073318 4.036032 4.732367 2.888211 1.393166 1.327600 5.469251 2.491206 3.318278 0.000000 7.077702 6.149595 6.108136 7.102606 5.242288 1.360677 3.567663 4.798701 2.449116 3.254494 2.411196 0.000000 8.178305 5.079155 4.988933 5.293744 2.887598 2.394137 2.487246 6.471319 3.775149 4.550026 1.429397 2.749529 0.000000 4.001084 4.517201 3.475901 5.481095 5.238899 3.306182 3.226488 2.790929 2.546958 1.400941 3.621731 4.276405 4.847982 0.000000 7.988925 6.850115 6.763925 7.491159 5.268187 2.385011 4.147343 5.875863 3.728133 4.473170 2.828070 1.365849 2.416569 5.324928 0.000000 8.501460 6.366968 6.259216 6.664192 4.218842 2.750420 3.700841 6.637181 4.240824 5.004304 2.438887 2.379407 1.371189 5.555283 1.410432 0.000000 3.875379 6.403354 5.775019 7.626689 6.879785 3.376077 4.663920 1.337540 2.519287 1.393420 4.430268 3.652286 5.494395 2.389015 4.852502 5.661196 0.000000 2.722216 5.598764 4.203494 6.333594 6.292125 4.523881 4.493336 2.403267 3.805964 2.404360 4.853910 5.309462 5.950849 1.386862 6.293318 6.568008 2.720937 0.000000 1.759828 6.838380 5.575220 7.683104 7.423139 4.978580 5.501262 1.316808 4.224541 2.717081 5.603800 5.463448 6.630261 2.381250 6.473166 6.998724 2.265117 1.397268 0.000000 7.951215 2.410439 2.406447 2.405463 1.219621 3.573359 1.353031 6.744616 4.031465 4.570246 2.349777 4.751180 2.951295 4.178453 5.087753 4.314941 5.911857 5.299930 6.458855 0.000000 7.926617 1.352545 1.361565 1.335202 2.396558 4.643570 2.381327 7.032790 4.645920 4.959776 3.659659 5.944511 4.480218 4.263299 6.480175 5.828091 6.336167 5.243450 6.549384 1.559788 0.000000 6.497944 3.572611 3.988513 5.218388 4.584224 2.084967 2.297238 4.512747 1.086633 2.154652 2.572502 3.269505 3.963925 2.735256 4.430197 4.693823 3.354589 4.087281 4.758278 3.512894 3.902386 0.000000 6.412316 5.337312 5.621694 6.924275 5.919200 2.083650 3.661862 3.970701 1.090616 2.150246 3.302618 2.536294 4.436949 3.410680 3.878649 4.657964 2.642268 4.536079 4.692204 4.991118 5.610982 1.772841 0.000000 6.857035 6.778568 6.754289 7.919250 6.232216 2.071504 4.366639 4.395866 2.556738 3.213718 3.353493 1.081423 3.829165 4.453096 2.148941 3.384581 3.236887 5.374453 5.281916 5.634811 6.696205 3.519798 2.245366 0.000000 8.794373 4.985011 4.880170 4.799209 2.194788 3.360922 2.751500 7.294428 4.630277 5.347461 2.145301 3.827802 1.078710 5.424612 3.407731 2.147315 6.383651 6.488838 7.306629 2.684433 4.231944 4.645018 5.370798 4.906709 0.000000 4.872485 3.519840 2.411112 4.406565 4.387366 3.358825 2.536274 3.873041 2.766640 2.157234 3.281901 4.539678 4.531582 1.082117 5.487458 5.467694 3.378020 2.151239 3.375528 3.281228 3.198753 2.581778 3.768745 4.917982 4.935752 0.000000 8.485618 7.919102 7.822347 8.561803 6.286923 3.357004 5.225921 6.339692 4.572068 5.240394 3.908599 2.123031 3.404636 6.181109 1.080880 2.185833 5.384675 7.051042 7.059221 6.159772 7.560446 5.355169 4.544650 2.484809 4.318599 6.448271 0.000000 4.683205 7.035302 6.643308 8.373456 7.430872 3.502456 5.192922 2.054736 2.735087 2.160270 4.759477 3.447700 5.726800 3.387430 4.658758 5.683431 1.087600 3.807641 3.229001 6.509835 7.060233 3.675796 2.430240 2.741780 6.707312 4.297197 5.027602 0.000000 9.346273 7.179120 7.047768 7.251800 4.670932 3.834545 4.601687 7.576665 5.324897 6.052474 3.418464 3.364472 2.126023 6.549005 2.165075 1.084129 6.660216 7.500443 7.918479 5.008461 6.558791 5.758226 5.717532 4.293591 2.476841 6.434529 2.524799 6.660562 0.000000 2.862432 5.676770 3.999345 6.143282 6.427914 5.342085 4.916277 3.366511 4.701738 3.398659 5.450048 6.206598 6.491696 2.160109 7.105344 7.222101 3.801298 1.081426 2.160673 5.483622 5.211719 4.830964 5.507999 6.367137 6.883606 2.506932 7.900408 4.887241 8.102778 0.000000 C13H9ClF3N3O 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 0 306.6068095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;6;7;8;5;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1434,-1.3289,-.9513;-2.725,-2.2781,1.4897;-1.4764,-2.7285,-.2404;-3.637,-2.9319,-.3699;-3.6663,-.3746,-1.0748;-.491,1.898,.6305;-1.7436,.0181,.2179;3.8392,.4906,.4281;.3018,1.0897,1.6006;1.4871,.4167,.9529;-1.5479,1.3026,-.0546;-.1269,3.192,.4195;-2.2604,2.1451,-.9632;1.374,-.8101,.2861;-.7911,3.997,-.4616;-1.8853,3.4489,-1.1627;2.7462,1.0121,.996;2.4994,-1.3653,-.3044;3.6998,-.6577,-.2013;-2.7577,-.6934,-.3262;-2.6614,-2.178,.1424;-.3767,.3591,2.0325;.6304,1.7755,2.3824;.7217,3.5377,.9939;-3.0941,1.7039,-1.4865;.4164,-1.3111,.2304;-.4745,5.021,-.6008;2.896,1.9527,1.521;-2.4368,4.0614,-1.867;2.4578,-2.3116,-.8262; 0.3452107 0.1824703 0.1328222 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= 908 RedAO= T EigKep= 1.06D-06 NBF= 908 NBsUse= 908 1.00D-06 EigRej= -1.00D+00 NBFU= 908 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= 1020 1015 1015 1020 1020 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1500.35795771403 -1500.39426777957 -0.036310065548 -1500.43047834175 -0.036210562177 -1500.43121923152 -0.000740889767 -1500.43129886909 -0.000079637568 -1500.43130804267 -0.000009173587 -1500.43130959159 -0.000001548915 -1500.43130966993 -0.000000078343 -1500.43130970204 -0.000000032110 -1500.43130970277 -0.000000000726 -1500.43130970281 -0.000000000042 -1500.43130970317 -0.000000000358 -1500.43130970300 0.000000000171 -1500.43130970 13 1.495128443636e+03 -7.080782018265e+03 2.310903426918e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322465077 LenY= 11321394887 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.09054 0.09589 0.10310 0.11035 0.11402 0.11493 0.11556 0.11825 0.11877 0.12511 0.12840 0.13371 0.13581 0.13719 0.14131 0.14266 0.14636 0.15319 0.15474 0.15600 0.16369 0.16539 0.16664 0.17126 0.17377 0.17511 0.18086 0.18218 0.18524 0.18786 0.19246 0.19421 0.19739 0.20331 0.20396 0.20642 0.21046 0.21469 0.21673 0.21865 0.22154 0.22572 0.22778 0.23246 0.23518 0.23623 0.24159 0.24455 0.24514 0.25121 0.25241 0.25933 0.26476 0.26566 0.27030 0.27080 0.27201 0.27399 0.28262 0.28350 0.28614 0.29076 0.29166 0.29889 0.30096 0.30469 0.30618 0.30986 0.31226 0.31914 0.32340 0.32798 0.32976 0.33552 0.34234 0.34520 0.34709 0.35039 0.35606 0.36141 0.36782 0.36855 0.37353 0.37880 0.38031 0.38493 0.38816 0.39389 0.39860 0.40145 0.40577 0.40903 0.41561 0.42052 0.42483 0.43092 0.43384 0.43834 0.44049 0.44721 0.44947 0.45217 0.45617 0.46088 0.46607 0.47418 0.48084 0.48434 0.48809 0.49047 0.49354 0.49884 0.50113 0.50879 0.50962 0.51684 0.51868 0.52688 0.53126 0.53752 0.54036 0.54538 0.54897 0.55307 0.55788 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5.64815 5.75124 5.77143 5.79211 5.84567 5.85884 5.86776 5.91348 5.93646 5.97559 6.00294 6.04928 6.12911 6.14536 6.24428 6.32529 6.38390 6.40373 6.46811 6.51155 6.53528 6.54561 6.56835 6.59498 6.60419 6.60546 6.60838 6.61287 6.63888 6.65262 6.66577 6.71481 6.72519 6.73403 6.73846 6.75404 6.82050 6.83046 6.83994 6.84395 6.87612 6.89298 6.97682 7.03650 7.04210 7.07591 7.08795 7.11197 7.12628 7.13081 7.15170 7.16847 7.18530 7.20921 7.23674 7.24292 7.25787 7.28610 7.30806 7.33350 7.33890 7.34255 7.34571 7.36354 7.37089 7.39221 7.40098 7.41564 7.42713 7.43664 7.45338 7.47120 7.48506 7.51653 7.52029 7.52330 7.55075 7.56451 7.58244 7.59076 7.62040 7.65316 7.66773 7.72823 7.74351 7.75543 7.76623 7.79879 7.81154 7.83750 7.90844 7.92494 7.93925 7.94547 8.00577 8.01982 8.04140 8.08403 8.10871 8.12712 8.13258 8.18547 8.21461 8.28610 8.30767 8.31535 8.33535 8.37466 8.42110 8.47358 8.60419 8.77081 8.81888 8.90414 9.08360 9.12558 10.02459 10.38204 10.46004 10.48829 10.52250 10.55631 10.57838 10.69567 10.74713 10.84390 11.12212 11.18800 11.34434 11.38846 11.46365 11.48955 14.40321 14.48210 14.67648 14.84108 15.09499 19.28514 19.30547 19.31601 19.35679 19.36223 19.36467 19.37202 19.38590 19.42573 19.43951 19.47171 19.47891 19.63057 19.84811 19.88073 24.20220 24.26328 24.38089 24.44358 24.84928 24.87766 25.14301 25.15159 25.16309 25.38424 25.45001 25.64210 25.71231 25.96664 26.86769 28.21859 36.13961 36.33009 36.37533 50.45860 67.00136 67.02850 67.05764 216.04065 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl F F F O N N N C C C C C C C C C C C C C H H H H H H H H H -0.372348 -0.447926 -0.472319 -0.487475 -0.732968 -0.641730 -0.953861 -0.936861 -0.706460 0.876845 0.956431 0.071707 0.063802 0.283044 -0.204849 -0.233352 -0.024309 -0.105291 0.264092 0.564566 1.569882 0.247382 0.194191 0.164619 0.187793 0.269539 0.149699 0.151505 0.149756 0.154897 -0.00000 1.1299 6.5331 1.5204 6.8022 -159.1603 -109.7621 -123.2896 -10.6018 0.6508 0.7143 -28.4230 20.9753 7.4477 -10.6018 0.6508 0.7143 -74.9649 31.3933 6.5671 -8.2076 7.1817 11.4823 -10.0899 -4.1740 -12.3059 20.1785 -6637.2971 -2743.2527 -636.5766 -13.7249 -112.4515 40.0018 -58.4061 -12.6120 6.4759 -1503.8631 -1110.1695 -585.0297 -29.0860 52.8151 19.4367 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA ALCAMI 2024-09-05T00:00:00.000 0 Single Point Flupyrimin CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1500.4313097 RMSD=2.592e-09 Dipole=-1.8660346,1.875572,0.4025666 Quadrupole=10.3531751,-15.9195264,5.5663513,-15.0492819,0.4493237,-0.6021296 PG=C01 [X(C13H9Cl1F3N3O1)] 0 4.1071977137 3.4417885608 -0.4358478235 0 0.0226586973 -3.4611816003 1.6703766793 0 1.2858142467 -2.7298286021 0.0502571031 0 0.1964652714 -4.5980855865 -0.1720967951 0 -1.8090911434 -3.1237509801 -1.0895213142 0 -1.9443814419 0.7943967777 0.5795158585 0 -1.1253547951 -1.3274378118 0.2624602236 0 1.7443347883 3.4676741632 0.7176335085 0 -0.9246540608 0.9680658253 1.6532306394 0 0.3745611404 1.5259566514 1.1257606618 0 -2.0174025421 -0.4160081544 -0.1064139319 0 -2.7514992008 1.8480270188 0.2797402467 0 -3.0236596415 -0.5041615159 -1.1177746452 0 1.3606038882 0.7077934317 0.5592244804 0 -3.7019386693 1.7770763234 -0.6986126219 0 -3.8333439527 0.5641559604 -1.4063388425 0 0.6289490013 2.8947565482 1.1831355516 0 2.5242966892 1.2869955036 0.0757685768 0 2.6481132147 2.6748241945 0.180458659 0 -1.0937053807 -2.570313274 -0.2713492378 0 0.1112500621 -3.3615680785 0.3244175439 0 -0.7765089423 -0.0069105814 2.1095707935 0 -1.3603809388 1.6432684441 2.3905813161 0 -2.588726177 2.7422220417 0.8657406602 0 -3.1058690057 -1.4421306315 -1.6441495183 0 1.208123813 -0.3617082093 0.4968314746 0 -4.3267599819 2.6341438013 -0.9067817341 0 -0.0915055742 3.5731017896 1.6344306908 0 -4.580229948 0.4726863262 -2.1868070305 0 3.3123234857 0.6928144972 -0.3663227495