Gaussian 16 GINC-CIBELES26 PAULAPLA Optimization fenbuconazole CONF63 gas EM64L-G16RevC.01 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 88 88 638 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C19H17ClN4)] C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 319.6830999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1662,-.8794,3.9401;-3.255,.4786,.3365;-2.8207,.8196,1.555;-4.2008,2.3915,.7473;-1.0984,-2.8259,-2.2804;-1.3985,-.5769,-.9783;-.2836,-.5365,.0889;-2.8049,-.7141,-.3186;-1.39,.6221,-1.916;1.1256,-.4502,-.4973;2.1615,-.5497,.5864;-1.2202,-1.8228,-1.7316;-1.1904,1.9012,-1.4008;-1.6574,.4856,-3.2741;2.7018,-1.7805,.9435;2.5722,.5769,1.2913;-1.2574,3.0136,-2.2239;-1.7223,1.5997,-4.0987;-4.0727,1.4344,-.1326;-1.524,2.8675,-3.5768;3.6248,-1.8918,1.9711;3.4931,.4857,2.3225;-3.4146,1.9701,1.76;4.0146,-.7535,2.6574;-.3688,-1.4384,.7007;-.4626,.2937,.7723;-3.5355,-.9648,-1.0879;-2.7915,-1.5264,.4083;1.2443,.4858,-1.0475;1.2766,-1.2538,-1.2231;-.9845,2.0448,-.3476;-1.8085,-.4958,-3.706;2.4016,-2.6727,.4067;2.1713,1.5493,1.0295;-1.1048,3.9979,-1.8021;-1.9258,1.4707,-5.1533;-4.5384,1.3863,-1.1052;-1.5752,3.7363,-4.2193;4.0395,-2.8552,2.2337;3.8055,1.3706,2.8595;-3.2828,2.522,2.6775; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2512701/Gau-11477.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512701/" chk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF63/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization fenbuconazole CONF63 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7284 1.3378 1.4333 1.3425 1.3109 1.3065 1.3495 1.1499 1.5439 1.5595 1.5222 1.4668 1.5287 1.0931 1.0901 1.0901 1.0901 1.3934 1.3909 1.5024 1.0922 1.0933 1.3908 1.391 1.3855 1.0826 1.3876 1.0829 1.3857 1.0837 1.3856 1.0838 1.3867 1.0817 1.3852 1.0818 1.0794 1.0818 1.3852 1.0812 1.3856 1.0812 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.77 109.5436 128.6095 102.657 102.6835 111.1699 113.651 106.8219 109.5709 104.6065 110.6115 113.7117 107.998 109.5526 109.4535 110.4124 105.3481 113.7865 107.6625 108.6142 109.0309 109.6637 107.9097 119.742 121.5442 118.6002 110.8131 109.981 109.9001 110.1887 109.5713 106.2848 120.771 121.03 118.1613 120.6936 120.5809 118.7249 120.6936 120.345 118.9586 121.3499 119.5891 119.0602 121.3371 119.6734 118.9887 120.2873 119.4822 120.2298 120.2845 119.4968 120.2184 110.2377 123.0907 126.6714 119.4406 120.257 120.3023 119.2646 120.4777 120.2574 119.272 120.5186 120.2091 114.8752 121.7803 123.3419 119.6932 119.6916 120.6149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 5 5 12 12 6 6 1 1 -1 -2 179.4061 estimate D2E/DX2|estimate D2E/DX2 182.7061 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 177.5202 0.4516 -79.4644 159.583 42.9808 96.9997 -23.9529 -140.5551 -0.5995 179.2507 -177.41 2.4402 -0.1747 179.256 0.4535 -179.39 -0.1713 -179.5919 178.0438 56.3652 -57.8844 -57.7786 -179.4572 66.2932 64.4905 -57.1882 -171.4378 72.4998 -167.3159 -49.366 -53.9597 66.2246 -175.8255 -172.5627 -52.3785 65.5715 -42.955 140.9759 82.083 -93.9861 -163.1043 20.8267 -174.4814 63.4412 -53.2345 -53.6151 -175.6926 67.6318 61.9132 -60.1642 -176.8399 -176.1617 3.5448 0.0228 179.7293 176.1955 -4.4236 0.0829 179.4638 91.9906 -85.7339 -146.0535 36.222 -29.45 152.8255 -177.8192 2.4904 -0.0308 -179.7212 177.7543 -2.5792 -0.0281 179.6385 -0.051 179.6591 -179.7628 -0.0527 -0.1614 179.6395 -179.5508 0.2501 0.1142 -179.6936 179.8061 -0.0016 0.0024 179.7962 -179.6664 0.1274 -0.0265 -179.936 -179.7344 0.3561 0.1317 -179.9587 -179.6677 0.2418 -179.9439 -0.14 -0.1357 179.6682 179.8867 0.0828 0.0923 -179.7116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 638 A 1017 662 2034.2514602450 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 638 RedAO= T EigKep= 1.00D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.39D-07 NBFU= 635 Berny optimization. local minimum Step number 13 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00274 0.00360 0.00541 0.00736 0.01137 0.01612 0.01664 0.01876 0.02176 0.02221 0.02229 0.02241 0.02247 0.02250 0.02256 0.02265 0.02267 0.02272 0.02274 0.02277 0.02280 0.02281 0.02282 0.02287 0.02548 0.02604 0.02665 0.02951 0.03855 0.04312 0.04712 0.04734 0.05021 0.05450 0.05680 0.06203 0.07270 0.07750 0.08533 0.08926 0.09214 0.09817 0.12445 0.12703 0.13023 0.15665 0.15960 0.15991 0.16000 0.16000 0.16000 0.16001 0.16002 0.16013 0.16027 0.16035 0.19781 0.20936 0.21462 0.21998 0.22005 0.22020 0.22086 0.23071 0.23274 0.23480 0.23801 0.24518 0.24992 0.25029 0.25688 0.26976 0.28776 0.29043 0.29870 0.31272 0.33051 0.34440 0.34479 0.34651 0.34730 0.34810 0.34874 0.35365 0.35543 0.35563 0.35647 0.35739 0.35775 0.35786 0.35798 0.35841 0.35846 0.36070 0.36391 0.36920 0.37513 0.41235 0.43072 0.43277 0.43306 0.43640 0.46869 0.47239 0.47524 0.47752 0.47877 0.48049 0.48074 0.48456 0.49893 0.52811 0.55614 0.60160 0.69864 1.34352 -2.44567316e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32715 2.57095 2.73480 2.55820 2.49977 2.49169 2.57468 2.17888 2.94170 2.97646 2.90168 2.78105 2.90620 2.06737 2.05930 2.06072 2.06116 2.64629 2.64099 2.85409 2.06569 2.06737 2.64151 2.64257 2.63034 2.04619 2.63541 2.04824 2.63270 2.05079 2.63142 2.05111 2.63397 2.04814 2.63118 2.04844 2.03911 2.04823 2.62843 2.04565 2.62930 2.04568 2.03950 2.12552 1.90836 2.24745 1.78897 1.79393 1.92958 1.97535 1.87487 1.91877 1.82595 1.93312 1.98827 1.88769 1.89755 1.91204 1.92609 1.84646 1.98916 1.87364 1.89076 1.90110 1.91049 1.89658 2.08816 2.12264 2.07132 1.93921 1.90997 1.91308 1.91711 1.91856 1.86439 2.11212 2.10602 2.06433 2.10599 2.10015 2.07696 2.10566 2.09498 2.08249 2.11675 2.08742 2.07900 2.11757 2.08678 2.07882 2.09916 2.08557 2.09844 2.09907 2.08586 2.09824 1.92685 2.14364 2.21268 2.08517 2.09852 2.09950 2.07808 2.10926 2.09585 2.07739 2.11015 2.09564 2.00662 2.12332 2.15321 2.08578 2.08515 2.11225 3.13299 3.18475 3.08912 0.00762 -1.35489 2.82140 0.77624 1.71395 -0.39295 -2.43811 -0.01003 3.12527 -3.08609 0.04920 -0.00305 3.12875 0.00755 -3.12744 -0.00273 -3.13434 3.10806 0.97778 -1.01942 -1.01388 3.13903 1.14183 1.12554 -1.00474 -3.00194 1.24244 -2.94925 -0.87779 -0.95103 1.14046 -3.07126 -3.02735 -0.93587 1.13560 -0.77305 2.41867 1.39411 -1.69736 -2.87975 0.31197 3.12633 1.00631 -1.03293 -1.04006 3.12311 1.08388 0.98617 -1.13385 3.11011 -3.09265 0.03544 0.00029 3.12838 3.09336 -0.05970 0.00142 3.13155 1.59143 -1.50850 -2.57591 0.60734 -0.52930 2.65395 -3.10179 0.04507 -0.00088 -3.13721 3.10189 -0.04509 0.00084 3.13704 -0.00187 3.13342 -3.13014 0.00515 -0.00157 3.13546 -3.13178 0.00525 0.00168 -3.13665 3.13803 -0.00031 -0.00159 3.13659 -3.13781 0.00036 0.00173 -3.13938 -3.13352 0.00856 -0.00002 3.14108 -3.13701 0.00409 -3.14032 -0.00244 -0.00196 3.13592 3.14027 0.00240 0.00207 -3.13581 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 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0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 0.00009 0.00006 -0.00002 -0.00004 -0.00008 -0.00007 0.00002 0.00003 -0.00026 -0.00022 -0.00024 -0.00020 -0.00025 -0.00021 0.00006 0.00003 0.00002 -0.00001 -0.00005 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00004 -0.00001 -0.00000 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00005 -0.00002 0.00002 -0.00000 -0.00005 0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00003 0.00003 0.00001 0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00004 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0.00000 0.00001 -0.00036 -0.00034 -0.00038 -0.00036 -0.00037 -0.00035 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00002 3.32714 2.57093 2.73483 2.55821 2.49979 2.49169 2.57467 2.17888 2.94170 2.97645 2.90166 2.78105 2.90620 2.06737 2.05929 2.06071 2.06116 2.64630 2.64097 2.85408 2.06569 2.06737 2.64152 2.64256 2.63033 2.04618 2.63541 2.04824 2.63269 2.05079 2.63142 2.05111 2.63397 2.04814 2.63118 2.04844 2.03911 2.04823 2.62844 2.04565 2.62929 2.04568 2.03950 2.12558 1.90834 2.24742 1.78900 1.79395 1.92962 1.97535 1.87487 1.91878 1.82594 1.93308 1.98824 1.88769 1.89755 1.91207 1.92608 1.84648 1.98917 1.87359 1.89081 1.90106 1.91051 1.89660 2.08818 2.12260 2.07134 1.93919 1.90997 1.91310 1.91711 1.91856 1.86440 2.11209 2.10604 2.06433 2.10598 2.10016 2.07697 2.10565 2.09498 2.08250 2.11675 2.08742 2.07900 2.11757 2.08679 2.07881 2.09916 2.08558 2.09844 2.09907 2.08586 2.09825 1.92686 2.14361 2.21269 2.08518 2.09851 2.09949 2.07808 2.10926 2.09584 2.07740 2.11015 2.09563 2.00659 2.12333 2.15322 2.08578 2.08515 2.11224 3.13295 3.18475 3.08909 0.00749 -1.35488 2.82150 0.77632 1.71409 -0.39272 -2.43790 -0.00994 3.12532 -3.08611 0.04914 -0.00292 3.12877 0.00754 -3.12741 -0.00280 -3.13431 3.10842 0.97812 -1.01909 -1.01349 3.13940 1.14219 1.12587 -1.00442 -3.00164 1.24267 -2.94912 -0.87764 -0.95083 1.14057 -3.07114 -3.02711 -0.93571 1.13577 -0.77323 2.41848 1.39398 -1.69750 -2.87989 0.31181 3.12652 1.00651 -1.03274 -1.03987 3.12330 1.08406 0.98640 -1.13361 3.11033 -3.09266 0.03544 0.00030 3.12839 3.09338 -0.05967 0.00143 3.13156 1.59107 -1.50885 -2.57629 0.60698 -0.52967 2.65360 -3.10177 0.04508 -0.00088 -3.13722 3.10187 -0.04510 0.00083 3.13705 -0.00189 3.13343 -3.13016 0.00515 -0.00157 3.13546 -3.13179 0.00524 0.00167 -3.13665 3.13802 -0.00029 -0.00157 3.13660 -3.13781 0.00036 0.00174 -3.13936 -3.13353 0.00856 -0.00002 3.14108 -3.13702 0.00408 -3.14032 -0.00242 -0.00198 3.13592 3.14027 0.00237 0.00207 -3.13583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001553 0.000383 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.210071e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7607 1.3605 1.4472 1.3537 1.3228 1.3185 1.3625 1.153 1.5567 1.5751 1.5355 1.4717 1.5379 1.094 1.0897 1.0905 1.0907 1.4004 1.3976 1.5103 1.0931 1.094 1.3978 1.3984 1.3919 1.0828 1.3946 1.0839 1.3932 1.0852 1.3925 1.0854 1.3938 1.0838 1.3924 1.084 1.0791 1.0839 1.3909 1.0825 1.3914 1.0825 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.7833 109.3409 128.7693 102.5003 102.7848 110.557 113.1795 107.4219 109.9372 104.619 110.7594 113.9196 108.1569 108.7218 109.5518 110.3565 105.7945 113.9705 107.3519 108.3325 108.9248 109.4632 108.6661 119.643 121.6181 118.6781 111.1087 109.4332 109.6116 109.8423 109.9255 106.8219 121.0153 120.6659 118.2772 120.6645 120.3299 119.0012 120.6452 120.0336 119.318 121.2808 119.6005 119.118 121.328 119.5637 119.1076 120.2728 119.4944 120.2318 120.2677 119.5112 120.2206 110.4005 122.8214 126.777 119.4716 120.2362 120.2922 119.065 120.8516 120.0832 119.0258 120.9029 120.0711 114.9706 121.6573 123.3696 119.5065 119.47 121.0231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 12 6 1 -1 179.5072 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0475133090 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 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0.000000 11.113001 2.140207 3.241331 2.146288 5.627942 3.756070 4.855110 2.853870 3.419011 6.047309 7.186139 4.718286 3.435411 3.872285 8.203999 7.481214 3.904322 4.295917 1.079052 4.314661 9.324620 8.689207 3.153412 9.528425 5.372242 4.620201 2.563687 3.728036 5.893454 6.515647 3.653196 4.380517 8.274961 6.943273 4.410020 5.025560 0.000000 11.337279 5.930857 6.661113 5.901686 6.886332 5.427032 6.220349 6.103876 3.892644 6.224763 7.361080 6.130601 3.398514 3.400214 8.660814 7.358524 2.153852 2.153117 5.437475 1.083875 9.770160 8.625525 6.592791 9.740763 7.263701 6.158761 6.033179 7.168997 5.304430 6.592032 4.282300 4.287855 8.921360 6.504264 2.485358 2.484687 5.051326 0.000000 2.863312 8.222389 7.680935 9.770143 7.154738 6.813049 5.383494 7.697782 7.725870 4.689213 3.414960 6.892046 7.927471 8.686133 2.158590 3.866458 9.023321 9.697255 9.451600 9.854636 1.082511 3.399776 8.718745 2.148463 4.954123 5.632721 8.622567 7.300721 5.480630 4.748494 7.428302 8.798985 2.476449 4.951806 9.373238 10.499647 10.163062 10.759215 0.000000 2.862711 7.481254 6.673879 8.154396 8.373806 6.752918 5.331162 7.637374 6.980664 4.685444 3.415714 7.593093 6.397946 8.110645 3.867406 2.158529 7.077985 8.656922 8.298649 8.195263 3.399634 1.082526 7.151032 2.148762 5.605624 4.865990 8.656669 7.696164 4.758886 5.496233 5.655702 8.726990 4.952579 2.476529 6.936947 9.609338 9.111819 8.858896 4.288539 0.000000 8.911802 3.133218 2.100772 2.153767 7.656985 5.183285 5.000328 4.474475 5.360717 6.184473 6.484097 6.563892 4.634976 6.578703 7.409882 6.189789 5.358963 7.108827 3.136348 6.581043 8.001717 6.876287 1.079258 7.748183 5.280214 4.048699 5.175902 4.707944 6.242894 7.098301 3.780621 7.302128 7.886944 5.705708 5.205300 8.128749 4.165594 7.290780 8.847087 6.973112 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.5246,.73,.4574;2.5097,1.6745,-1.1087;1.5251,2.5954,-.9255;3.4067,3.2141,.1721;1.5382,-2.7335,-2.6483;1.502,-.6511,-1.0519;.0114,-.2419,-.8672;2.2838,.4554,-1.8551;2.2185,-.9395,.2752;-.8369,-1.2923,-.1309;-2.2631,-.8226,.032;1.5289,-1.8341,-1.927;2.0391,-.0741,1.3614;3.0979,-2.0167,.414;-3.2346,-1.1236,-.9269;-2.6331,-.0318,1.1244;2.7232,-.2825,2.5556;3.7817,-2.2264,1.6112;3.6187,2.0643,-.4373;3.597,-1.3606,2.6859;-4.5405,-.6536,-.8059;-3.933,.4478,1.2637;2.1142,3.4949,-.1551;-4.8771,.1315,.2918;-.4158,-.0544,-1.8567;-.0268,.7122,-.342;3.2605,.0624,-2.1393;1.731,.7055,-2.7615;-.3977,-1.492,.8499;-.816,-2.2353,-.6852;1.3735,.776,1.2791;3.2463,-2.7056,-.4096;-2.9718,-1.739,-1.7813;-1.8965,.2112,1.8836;2.5759,.4035,3.3817;4.4551,-3.0712,1.7007;4.5279,1.4833,-.4226;4.1279,-1.5234,3.6167;-5.2885,-.8948,-1.5503;-4.2131,1.0556,2.1146;1.5985,4.3843,.1734; 0.3421604 0.1122075 0.1048777 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= 651 651 651 651 651 MxSgAt= 41 MxSgA2= 41. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 638 RedAO= T EigKep= 1.00D-06 NBF= 638 NBsUse= 636 1.00D-06 EigRej= 6.80D-07 NBFU= 636 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= 651 651 651 651 651 MxSgAt= 41 MxSgA2= 41. 1 9.57556669e-01 -1.35344126e-01 5.82503876e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009780409 -0.001028959 0.010908360 -0.001274950 -0.008155386 -0.008124346 0.011557854 -0.007021050 0.013509474 -0.007620051 0.013331708 0.000716756 0.000820974 -0.006174816 -0.003522780 0.001285157 -0.002905983 -0.001987811 -0.000232406 0.000299838 0.004965812 -0.003146711 -0.007994011 -0.001393765 0.000439426 0.000547483 -0.000010292 0.002164807 0.000232186 -0.003320838 -0.000461140 0.000496461 -0.002387679 -0.000668484 0.002002666 0.000994763 0.002056378 0.001514713 0.005225925 -0.000903310 -0.004634068 -0.002976462 -0.001385935 -0.004581992 -0.002455114 -0.001909686 0.004902114 -0.001167304 0.000863448 0.004574727 0.002129724 -0.001084790 -0.000692035 -0.005102642 -0.007974252 -0.001025416 -0.014818509 -0.000221982 0.004495930 -0.003048015 0.001397708 -0.005289872 0.000538540 0.000859454 0.005083985 0.002059631 0.000847231 0.010985882 0.013992137 -0.004231996 0.000462903 -0.004611657 0.000058589 -0.000822107 0.000226644 -0.000509063 0.000370469 -0.000271854 -0.000251090 0.000422870 -0.000672796 0.000256726 -0.000213056 0.000930871 -0.000423675 0.000930078 0.000108138 -0.000326430 -0.000795629 -0.000191407 -0.000495693 -0.000548533 0.000406416 -0.000031998 -0.001049599 0.000321980 -0.000403349 -0.000974764 -0.000638920 -0.000603278 0.001034738 -0.000415794 0.000170824 0.001432435 0.000602120 -0.000290487 -0.000181310 -0.001552235 0.000391425 -0.000399714 -0.000064159 -0.000058613 0.001269631 -0.000912487 0.000725831 -0.000723228 0.000659720 0.000660015 0.000617643 0.000827258 0.000173111 0.000203070 0.000522601 0.014818509 0.004106636 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1413.75321694165 -1413.75323930576 -0.000022364113 -1413.75323941136 -0.000000105595 -1413.75323952223 -0.000000110877 -1413.75323953440 -0.000000012171 -1413.75323953683 -0.000000002426 -1413.75323953742 -0.000000000587 -1413.75323953745 -0.000000000029 -1413.75323953747 -0.000000000023 -1413.75323953754 -0.000000000069 -1413.75323954 10 1.408522484630e+03 -7.355274486535e+03 2.509087451892e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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) PT69378.700S 2021-07-12T12:34:26.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.383707 0.078679 -0.132388 -0.103442 -0.237926 1.243141 -0.402154 -0.620216 0.420730 -1.249990 1.095460 -0.316704 -0.064032 -0.131966 -0.119064 -0.415722 -0.455861 -0.387661 -0.164548 -0.134911 -0.736364 -0.723203 -0.052400 0.656624 0.163034 0.204154 0.186570 0.201491 0.173383 0.158455 0.126474 0.143670 0.125213 0.122306 0.128113 0.133019 0.147035 0.130790 0.145586 0.144454 0.136463 -0.00000 -101.55611 -14.42353 -14.35797 -14.33292 -14.32334 -10.26244 -10.26055 -10.25873 -10.24395 -10.23686 -10.22820 -10.21687 -10.20196 -10.19992 -10.19938 -10.19927 -10.19822 -10.19807 -10.19710 -10.19538 -10.19498 -10.19291 -10.19228 -10.19124 -9.47067 -7.23523 -7.22551 -7.22521 -1.10378 -0.94247 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0.16212 0.16480 0.16641 0.16894 0.17009 0.17485 0.17520 0.17791 0.18320 0.18530 0.18670 0.18737 0.19347 0.19585 0.19876 0.20152 0.20334 0.20481 0.20701 0.20946 0.21242 0.21359 0.21450 0.21705 0.21891 0.22124 0.22493 0.22885 0.23105 0.23323 0.23669 0.23957 0.24278 0.24500 0.24647 0.24923 0.24993 0.25150 0.25468 0.25950 0.26050 0.26461 0.26539 0.27111 0.27189 0.27297 0.27769 0.28043 0.28286 0.28331 0.28951 0.29168 0.29516 0.29936 0.30284 0.30504 0.30865 0.30970 0.31581 0.31753 0.32162 0.32564 0.32970 0.33255 0.33671 0.33899 0.34325 0.34776 0.35215 0.35364 0.35621 0.36016 0.36786 0.37258 0.38224 0.38507 0.38948 0.39660 0.40278 0.41715 0.42808 0.43979 0.44533 0.44850 0.45308 0.46353 0.46935 0.47732 0.47908 0.49846 0.50295 0.51073 0.51707 0.51833 0.52586 0.53116 0.53588 0.54567 0.55448 0.55872 0.56089 0.56505 0.57341 0.57502 0.58386 0.58630 0.59047 0.59346 0.59825 0.60394 0.61088 0.61370 0.61775 0.62381 0.62601 0.63541 0.64317 0.65074 0.66131 0.66257 0.66939 0.67200 0.67266 0.67956 0.68381 0.68822 0.69154 0.69727 0.69915 0.70336 0.70635 0.71205 0.71307 0.71748 0.72131 0.72862 0.73164 0.73439 0.73549 0.74127 0.74524 0.75574 0.76166 0.76243 0.77082 0.77184 0.77539 0.79129 0.79473 0.80225 0.80547 0.81259 0.81897 0.82840 0.83574 0.84044 0.84370 0.84699 0.85064 0.85775 0.85822 0.86355 0.86626 0.87110 0.87206 0.87666 0.88662 0.89544 0.90030 0.90854 0.91257 0.91450 0.92049 0.92287 0.93436 0.94447 0.94848 0.95342 0.96270 0.96570 0.97199 0.98056 0.98859 0.99320 0.99764 1.01041 1.01223 1.02080 1.02552 1.02806 1.03256 1.04689 1.04756 1.06239 1.06731 1.06763 1.08131 1.08319 1.08945 1.09861 1.10630 1.12016 1.12508 1.13902 1.14242 1.15421 1.16715 1.17368 1.18622 1.20505 1.22324 1.22494 1.23582 1.25083 1.26766 1.28156 1.29507 1.30310 1.31016 1.31739 1.33033 1.34728 1.35405 1.37001 1.40120 1.41375 1.42446 1.43882 1.45214 1.46879 1.47245 1.48695 1.49046 1.49432 1.50254 1.51386 1.52642 1.52800 1.54302 1.54835 1.55191 1.55678 1.56340 1.57223 1.57901 1.59885 1.61266 1.61530 1.61671 1.62512 1.63151 1.63893 1.64969 1.65459 1.65745 1.66291 1.67069 1.67596 1.68342 1.69178 1.69275 1.70046 1.71447 1.71793 1.72562 1.74098 1.74799 1.75313 1.76606 1.76788 1.77639 1.78094 1.78275 1.79190 1.80264 1.81455 1.82218 1.82789 1.83953 1.85403 1.86465 1.87501 1.88201 1.89935 1.89983 1.91108 1.92499 1.92716 1.93216 1.94202 1.94308 1.94976 1.95672 1.96190 1.96933 1.97855 1.97987 1.99089 2.00392 2.02100 2.02959 2.04002 2.05303 2.06728 2.06879 2.08101 2.09094 2.09423 2.10524 2.11141 2.11950 2.15851 2.16131 2.16899 2.18040 2.19776 2.21929 2.23167 2.25030 2.26707 2.27726 2.29138 2.29775 2.30904 2.31150 2.31993 2.33157 2.33945 2.36218 2.37267 2.38406 2.39482 2.39605 2.40284 2.41287 2.41909 2.42084 2.42833 2.45047 2.46282 2.47684 2.50412 2.51425 2.52983 2.54373 2.55254 2.57603 2.58202 2.59707 2.60950 2.61291 2.62198 2.62943 2.64228 2.65305 2.66240 2.66556 2.67734 2.67994 2.69604 2.69793 2.70800 2.71753 2.72866 2.73826 2.74235 2.74819 2.75843 2.76145 2.77008 2.77299 2.78588 2.79259 2.79762 2.80450 2.81221 2.82789 2.83277 2.83338 2.84404 2.85548 2.86269 2.86673 2.87687 2.89386 2.89963 2.90964 2.91315 2.91837 2.92660 2.93993 2.94243 2.94702 2.96008 2.97120 2.97369 2.99074 3.00844 3.01607 3.03684 3.05003 3.07810 3.08865 3.09943 3.12189 3.12702 3.15179 3.17521 3.18946 3.19176 3.21111 3.21535 3.25073 3.30971 3.34504 3.38421 3.38678 3.38871 3.45696 3.48982 3.50843 3.51697 3.52697 3.55464 3.56386 3.59901 3.62988 3.66365 3.67192 3.67822 3.73862 3.79325 3.80504 3.81185 3.83375 3.84645 3.89272 3.94395 3.97657 3.98080 3.98897 4.01923 4.03297 4.03559 4.06865 4.11697 4.13922 4.14371 4.15131 4.16994 4.19728 4.27377 4.32777 4.38872 4.45866 4.64084 4.65889 4.80030 4.83130 4.83750 5.08541 5.42026 9.77841 23.54862 23.60992 23.77001 23.86511 23.88009 23.91665 23.92994 23.93774 23.94409 23.94836 23.95308 23.98662 24.05897 24.06596 24.08648 24.08792 24.16946 24.17979 24.37193 25.83177 26.12560 26.60369 35.47669 35.52500 35.67160 35.89889 215.76946 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.371951 0.068944 -0.139552 -0.113180 -0.234752 1.186524 -0.391619 -0.612193 0.386171 -1.333194 1.297643 -0.278761 -0.010517 -0.142642 -0.531663 -0.265462 -0.482817 -0.325273 -0.149911 -0.160021 -0.732972 -0.919425 -0.055127 0.971713 0.160997 0.205463 0.185557 0.201642 0.172400 0.163202 0.127021 0.144223 0.125178 0.127320 0.130067 0.134479 0.148969 0.132423 0.148760 0.147091 0.141342 -0.00000 9.77494915e-01 -1.25500843e-01 5.62883783e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4845 -0.3190 1.4307 2.8847 -157.3157 -163.3554 -146.2957 -5.7091 4.0376 -6.2340 -1.6601 -7.6998 9.3599 -5.7091 4.0376 -6.2340 100.5523 24.3813 36.8733 -41.6127 -61.6906 -23.3624 -5.0516 31.8788 32.9529 -43.7502 -10556.5060 -2614.0718 -1745.9036 -189.8538 73.5477 -141.1127 -93.2075 85.1083 -89.0545 -2249.8326 -1859.0290 -827.0792 -58.8502 44.8368 21.5699 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1413.7532395 6.438E-9 4.683E-6 -4.079314,1.9373965,2.1419175,4.4311337,0.7886534,-7.5578471 C01 [X(C19H17Cl1N4)] -0.5295637 0.6800223 -0.738388 0.000001866 0.000000475 0.000002737 0.000014799 0.000001787 0.000000679 -0.000022245 0.000002867 -0.000013725 0.000004495 -0.000012156 0.000009616 0.000001804 -0.000002168 -0.000001250 0.000000669 0.000002602 -0.000000288 -0.000000113 -0.000004292 0.000007397 -0.000001230 -0.000012708 -0.000005108 0.000004464 0.000000709 0.000003211 -0.000001880 -0.000001736 -0.000004918 -0.000002212 0.000013323 0.000001953 -0.000003562 0.000003768 -0.000003612 0.000002485 -0.000000311 0.000003253 -0.000000524 -0.000004648 0.000002916 0.000002072 -0.000005556 0.000004276 -0.000000741 -0.000003985 -0.000006508 -0.000001311 0.000000365 0.000001667 -0.000000153 -0.000001579 0.000000444 -0.000001963 0.000002150 0.000003144 -0.000000824 -0.000001007 -0.000000306 -0.000006235 -0.000005494 -0.000003838 0.000002149 -0.000001385 0.000004866 0.000002928 0.000021042 0.000004876 -0.000000272 0.000007358 -0.000002874 -0.000000992 0.000001003 -0.000000909 0.000000410 -0.000002319 -0.000002281 0.000003449 0.000003541 0.000000053 0.000000303 -0.000002373 -0.000000792 -0.000001674 0.000002914 0.000000915 0.000002274 0.000001535 -0.000001777 0.000000305 0.000000055 -0.000001552 0.000000259 -0.000003278 -0.000000198 -0.000000544 -0.000000386 -0.000000213 0.000000171 0.000001461 0.000000439 0.000000172 0.000000378 -0.000000729 -0.000000034 -0.000000750 -0.000000373 0.000001446 -0.000003030 -0.000002124 0.000000548 -0.000000067 -0.000000608 0.000000313 0.000000610 0.000000235 -0.000000632 0.000000397 -0.000000439 -0.000000240 0.000000887 0.000001743 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1532,-.5971,3.971;-3.2661,.4494,.3675;-2.7703,.7407,1.6005;-4.1427,2.3935,.8846;-1.234,-2.8476,-2.4156;-1.4477,-.6275,-1.0329;-.323,-.6484,.0432;-2.8646,-.7391,-.3541;-1.3963,.6126,-1.9369;1.0989,-.5904,-.5399;2.1371,-.5927,.557;-1.3191,-1.8588,-1.8286;-1.1848,1.8752,-1.3692;-1.6146,.5246,-3.3144;2.6846,-1.7894,1.0281;2.5385,.6027,1.1616;-1.1922,3.0198,-2.1612;-1.62,1.6714,-4.108;-4.0758,1.4551,-.0392;-1.4089,2.9226,-3.5346;3.6076,-1.8014,2.0716;3.4597,.6122,2.2058;-3.3272,1.9114,1.8638;3.986,-.5957,2.6528;-.4377,-1.559,.6386;-.4838,.1794,.7333;-3.6134,-.9193,-1.1261;-2.8698,-1.5802,.3403;1.2055,.3105,-1.1497;1.258,-1.444,-1.2055;-1.0252,1.9755,-.303;-1.7715,-.4424,-3.7782;2.3913,-2.7294,.5718;2.1298,1.5445,.8095;-1.034,3.9882,-1.7009;-1.7854,1.5814,-5.1755;-4.5739,1.4542,-.9964;-1.4125,3.8141,-4.1511;4.0307,-2.7319,2.4279;3.7691,1.542,2.6658;-3.1463,2.4284,2.7937; Gaussian 16 GINC-CIBELES26 PAULAPLA Optimization fenbuconazole CONF63 gas EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1532,-.5971,3.971;-3.2661,.4494,.3675;-2.7703,.7407,1.6005;-4.1427,2.3935,.8846;-1.234,-2.8476,-2.4156;-1.4477,-.6275,-1.0329;-.323,-.6484,.0432;-2.8646,-.7391,-.3541;-1.3963,.6126,-1.9369;1.0989,-.5904,-.5399;2.1371,-.5927,.557;-1.3191,-1.8588,-1.8286;-1.1848,1.8752,-1.3692;-1.6146,.5246,-3.3144;2.6846,-1.7894,1.0281;2.5385,.6027,1.1616;-1.1922,3.0198,-2.1612;-1.62,1.6714,-4.108;-4.0758,1.4551,-.0392;-1.4089,2.9226,-3.5346;3.6076,-1.8014,2.0716;3.4597,.6122,2.2058;-3.3272,1.9114,1.8638;3.986,-.5957,2.6528;-.4377,-1.559,.6386;-.4838,.1794,.7333;-3.6134,-.9193,-1.1261;-2.8698,-1.5802,.3403;1.2055,.3105,-1.1497;1.258,-1.444,-1.2055;-1.0252,1.9755,-.303;-1.7715,-.4424,-3.7782;2.3913,-2.7294,.5718;2.1298,1.5445,.8095;-1.034,3.9882,-1.7009;-1.7854,1.5814,-5.1755;-4.5739,1.4542,-.9964;-1.4125,3.8141,-4.1511;4.0307,-2.7319,2.4279;3.7691,1.542,2.6658;-3.1463,2.4284,2.7937; Optimization fenbuconazole CONF63 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF63/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7607 1.3605 1.4472 1.3537 1.3228 1.3185 1.3625 1.153 1.5567 1.5751 1.5355 1.4717 1.5379 1.094 1.0897 1.0905 1.0907 1.4004 1.3976 1.5103 1.0931 1.094 1.3978 1.3984 1.3919 1.0828 1.3946 1.0839 1.3932 1.0852 1.3925 1.0854 1.3938 1.0838 1.3924 1.084 1.0791 1.0839 1.3909 1.0825 1.3914 1.0825 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.7833 109.3409 128.7693 102.5003 102.7848 110.557 113.1795 107.4219 109.9372 104.619 110.7594 113.9196 108.1569 108.7218 109.5518 110.3565 105.7945 113.9705 107.3519 108.3325 108.9248 109.4632 108.6661 119.643 121.6181 118.6781 111.1087 109.4332 109.6116 109.8423 109.9255 106.8219 121.0153 120.6659 118.2772 120.6645 120.3299 119.0012 120.6452 120.0336 119.318 121.2808 119.6005 119.118 121.328 119.5637 119.1076 120.2728 119.4944 120.2318 120.2677 119.5112 120.2206 110.4005 122.8214 126.777 119.4716 120.2362 120.2922 119.065 120.8516 120.0832 119.0258 120.9029 120.0711 114.9706 121.6573 123.3696 119.5065 119.47 121.0231 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 5 5 12 12 6 6 1 1 -1 -2 179.5072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.473 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 176.9933 0.4366 -77.6297 161.6541 44.475 98.202 -22.5142 -139.6933 -0.5745 179.0647 -176.8199 2.8192 -0.1747 179.2644 0.4324 -179.189 -0.1562 -179.5845 178.0789 56.0229 -58.4082 -58.091 179.853 65.4219 64.4885 -57.5675 -171.9986 71.1867 -168.9798 -50.2935 -54.49 65.3434 -175.9703 -173.4546 -53.6212 65.0651 -44.2927 138.5793 79.8764 -97.2516 -164.9973 17.8747 179.1253 57.6571 -59.1823 -59.5909 178.9409 62.1015 56.5035 -64.9647 178.196 -177.1957 2.0306 0.0166 179.243 177.2362 -3.4203 0.0814 179.4248 91.1824 -86.4309 -147.589 34.7978 -30.3267 152.06 -177.7196 2.5824 -0.0507 -179.7487 177.7253 -2.5834 0.048 179.7393 -0.1072 179.5318 -179.3437 0.2953 -0.0898 179.6487 -179.4378 0.3006 0.0962 -179.7169 179.7957 -0.0175 -0.0908 179.7134 -179.7835 0.0208 0.0989 -179.8732 -179.5374 0.4905 -0.0012 179.9709 -179.7377 0.2343 -179.927 -0.1399 -0.1123 179.6747 179.9243 0.1372 0.1184 -179.6687 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00095 0.00208 0.00317 0.00451 0.00528 0.00619 0.00900 0.01568 0.01618 0.01719 0.01731 0.01737 0.01789 0.02008 0.02223 0.02231 0.02308 0.02381 0.02480 0.02544 0.02608 0.02653 0.02826 0.02826 0.02853 0.02960 0.03711 0.03876 0.03940 0.04313 0.04408 0.04453 0.05351 0.05552 0.05783 0.05832 0.06681 0.07187 0.07223 0.07393 0.07927 0.08367 0.08580 0.10851 0.10899 0.11077 0.11291 0.11570 0.11637 0.11850 0.11915 0.12156 0.12275 0.12392 0.12632 0.12998 0.13557 0.15909 0.17279 0.17835 0.17891 0.18446 0.18684 0.18794 0.19409 0.19448 0.19618 0.20215 0.21520 0.21818 0.22605 0.23509 0.25320 0.25575 0.25879 0.25962 0.28338 0.29070 0.29228 0.30705 0.31398 0.32068 0.32730 0.32927 0.33321 0.33823 0.33861 0.34357 0.34582 0.35172 0.35454 0.35489 0.35607 0.35705 0.35798 0.35965 0.36019 0.36143 0.36635 0.36979 0.37104 0.40462 0.41072 0.41186 0.41531 0.41896 0.42759 0.46284 0.46328 0.46366 0.46480 0.46794 0.50446 0.50503 0.50901 0.60179 1.24644 Angle between quadratic step and forces= 80.84 degrees. 1 2 0.00115787 0.00000079 0.00000047 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32715 2.57095 2.73480 2.55820 2.49977 2.49169 2.57468 2.17888 2.94170 2.97646 2.90168 2.78105 2.90620 2.06737 2.05930 2.06072 2.06116 2.64629 2.64099 2.85409 2.06569 2.06737 2.64151 2.64257 2.63034 2.04619 2.63541 2.04824 2.63270 2.05079 2.63142 2.05111 2.63397 2.04814 2.63118 2.04844 2.03911 2.04823 2.62843 2.04565 2.62930 2.04568 2.03950 2.12552 1.90836 2.24745 1.78897 1.79393 1.92958 1.97535 1.87487 1.91877 1.82595 1.93312 1.98827 1.88769 1.89755 1.91204 1.92609 1.84646 1.98916 1.87364 1.89076 1.90110 1.91049 1.89658 2.08816 2.12264 2.07132 1.93921 1.90997 1.91308 1.91711 1.91856 1.86439 2.11212 2.10602 2.06433 2.10599 2.10015 2.07696 2.10566 2.09498 2.08249 2.11675 2.08742 2.07900 2.11757 2.08678 2.07882 2.09916 2.08557 2.09844 2.09907 2.08586 2.09824 1.92685 2.14364 2.21268 2.08517 2.09852 2.09950 2.07808 2.10926 2.09585 2.07739 2.11015 2.09564 2.00662 2.12332 2.15321 2.08578 2.08515 2.11225 3.13299 3.18475 3.08912 0.00762 -1.35489 2.82140 0.77624 1.71395 -0.39295 -2.43811 -0.01003 3.12527 -3.08609 0.04920 -0.00305 3.12875 0.00755 -3.12744 -0.00273 -3.13434 3.10806 0.97778 -1.01942 -1.01388 3.13903 1.14183 1.12554 -1.00474 -3.00194 1.24244 -2.94925 -0.87779 -0.95103 1.14046 -3.07126 -3.02735 -0.93587 1.13560 -0.77305 2.41867 1.39411 -1.69736 -2.87975 0.31197 3.12633 1.00631 -1.03293 -1.04006 3.12311 1.08388 0.98617 -1.13385 3.11011 -3.09265 0.03544 0.00029 3.12838 3.09336 -0.05970 0.00142 3.13155 1.59143 -1.50850 -2.57591 0.60734 -0.52930 2.65395 -3.10179 0.04507 -0.00088 -3.13721 3.10189 -0.04509 0.00084 3.13704 -0.00187 3.13342 -3.13014 0.00515 -0.00157 3.13546 -3.13178 0.00525 0.00168 -3.13665 3.13803 -0.00031 -0.00159 3.13659 -3.13781 0.00036 0.00173 -3.13938 -3.13352 0.00856 -0.00002 3.14108 -3.13701 0.00409 -3.14032 -0.00244 -0.00196 3.13592 3.14027 0.00240 0.00207 -3.13581 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 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 -0.00000 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 0.00002 -0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00000 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 0.00001 -0.00001 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 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 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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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.5246,.73,.4574;2.5097,1.6745,-1.1087;1.5251,2.5954,-.9255;3.4067,3.2141,.1721;1.5382,-2.7335,-2.6483;1.502,-.6511,-1.0519;.0114,-.2419,-.8672;2.2838,.4554,-1.8551;2.2185,-.9395,.2752;-.8369,-1.2923,-.1309;-2.2631,-.8226,.032;1.5289,-1.8341,-1.927;2.0391,-.0741,1.3614;3.0979,-2.0167,.414;-3.2346,-1.1236,-.9269;-2.6331,-.0318,1.1244;2.7232,-.2825,2.5556;3.7817,-2.2264,1.6112;3.6187,2.0643,-.4373;3.597,-1.3606,2.6859;-4.5405,-.6536,-.8059;-3.933,.4478,1.2637;2.1142,3.4949,-.1551;-4.8771,.1315,.2918;-.4158,-.0544,-1.8567;-.0268,.7122,-.342;3.2605,.0624,-2.1393;1.731,.7055,-2.7615;-.3977,-1.492,.8499;-.816,-2.2353,-.6852;1.3735,.776,1.2791;3.2463,-2.7056,-.4096;-2.9718,-1.739,-1.7813;-1.8965,.2112,1.8836;2.5759,.4035,3.3817;4.4551,-3.0712,1.7007;4.5279,1.4833,-.4226;4.1279,-1.5234,3.6167;-5.2885,-.8948,-1.5503;-4.2131,1.0556,2.1146;1.5985,4.3843,.1734; 0.3421604 0.1122075 0.1048777 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= 638 RedAO= T EigKep= 1.00D-06 NBF= 638 NBsUse= 636 1.00D-06 EigRej= 6.80D-07 NBFU= 636 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= 651 651 651 651 651 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75323953756 -1413.75323954 1 1.408522484114e+03 -7.355274483308e+03 2.509087449181e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12674 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.96% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.82D-14 1.00D-09 XBig12= 2.71D+02 5.72D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.82D-14 1.00D-09 XBig12= 7.00D+01 1.10D+00. 123 vectors produced by pass 2 Test12= 4.82D-14 1.00D-09 XBig12= 1.22D+00 7.07D-02. 123 vectors produced by pass 3 Test12= 4.82D-14 1.00D-09 XBig12= 4.99D-03 4.20D-03. 123 vectors produced by pass 4 Test12= 4.82D-14 1.00D-09 XBig12= 1.34D-05 2.15D-04. 119 vectors produced by pass 5 Test12= 4.82D-14 1.00D-09 XBig12= 2.12D-08 9.05D-06. 48 vectors produced by pass 6 Test12= 4.82D-14 1.00D-09 XBig12= 2.62D-11 4.32D-07. 5 vectors produced by pass 7 Test12= 4.82D-14 1.00D-09 XBig12= 2.99D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 787 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.108 -30.068 227.129 19.775 28.776 227.750 403.519 -56.894 365.174 34.515 73.454 383.875 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT63860.600S 2021-07-12T13:41:00.000 -101.55611 -14.42353 -14.35797 -14.33292 -14.32334 -10.26244 -10.26055 -10.25873 -10.24395 -10.23686 -10.22820 -10.21687 -10.20196 -10.19992 -10.19938 -10.19927 -10.19822 -10.19807 -10.19710 -10.19538 -10.19498 -10.19291 -10.19228 -10.19124 -9.47067 -7.23523 -7.22551 -7.22521 -1.10378 -0.94247 -0.92906 -0.90112 -0.89393 -0.87029 -0.85684 -0.84196 -0.79224 -0.77360 -0.76982 -0.76715 -0.73833 -0.70296 -0.65860 -0.64715 -0.63624 -0.63390 -0.62538 -0.61122 -0.59712 -0.56688 -0.55286 -0.52896 -0.52172 -0.50298 -0.49794 -0.49719 -0.48336 -0.47421 -0.47061 -0.46609 -0.45369 -0.44973 -0.44534 -0.44382 -0.43574 -0.43110 -0.41539 -0.41037 -0.39563 -0.39070 -0.38589 -0.38241 -0.37492 -0.37093 -0.36662 -0.35993 -0.35725 -0.34923 -0.34520 -0.33496 -0.31963 -0.31294 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0.99764 1.01041 1.01223 1.02080 1.02552 1.02806 1.03256 1.04689 1.04756 1.06239 1.06731 1.06763 1.08131 1.08319 1.08945 1.09861 1.10630 1.12016 1.12508 1.13902 1.14242 1.15421 1.16715 1.17368 1.18622 1.20505 1.22324 1.22494 1.23582 1.25083 1.26766 1.28156 1.29507 1.30310 1.31016 1.31739 1.33033 1.34728 1.35405 1.37001 1.40120 1.41375 1.42446 1.43882 1.45214 1.46879 1.47245 1.48695 1.49046 1.49432 1.50254 1.51386 1.52642 1.52800 1.54302 1.54835 1.55191 1.55678 1.56340 1.57223 1.57901 1.59885 1.61266 1.61530 1.61671 1.62512 1.63151 1.63893 1.64969 1.65459 1.65745 1.66291 1.67069 1.67596 1.68342 1.69178 1.69275 1.70046 1.71447 1.71793 1.72562 1.74098 1.74799 1.75313 1.76606 1.76788 1.77639 1.78094 1.78275 1.79190 1.80264 1.81455 1.82218 1.82789 1.83953 1.85403 1.86465 1.87501 1.88201 1.89935 1.89983 1.91108 1.92499 1.92716 1.93216 1.94202 1.94308 1.94976 1.95672 1.96190 1.96933 1.97855 1.97987 1.99089 2.00392 2.02100 2.02959 2.04002 2.05303 2.06728 2.06879 2.08101 2.09094 2.09423 2.10524 2.11141 2.11950 2.15851 2.16131 2.16899 2.18040 2.19776 2.21929 2.23167 2.25030 2.26707 2.27726 2.29138 2.29775 2.30904 2.31150 2.31993 2.33157 2.33945 2.36218 2.37267 2.38406 2.39482 2.39605 2.40284 2.41287 2.41909 2.42084 2.42833 2.45047 2.46282 2.47684 2.50412 2.51425 2.52983 2.54373 2.55254 2.57603 2.58202 2.59707 2.60950 2.61291 2.62198 2.62943 2.64228 2.65305 2.66240 2.66556 2.67734 2.67994 2.69604 2.69793 2.70800 2.71753 2.72866 2.73826 2.74235 2.74819 2.75843 2.76145 2.77008 2.77299 2.78588 2.79259 2.79762 2.80450 2.81221 2.82789 2.83277 2.83338 2.84404 2.85548 2.86269 2.86673 2.87687 2.89386 2.89963 2.90964 2.91315 2.91837 2.92660 2.93993 2.94243 2.94702 2.96008 2.97120 2.97369 2.99074 3.00844 3.01607 3.03684 3.05003 3.07810 3.08865 3.09943 3.12189 3.12702 3.15179 3.17521 3.18946 3.19176 3.21111 3.21535 3.25073 3.30971 3.34504 3.38421 3.38678 3.38871 3.45696 3.48982 3.50843 3.51697 3.52697 3.55464 3.56386 3.59901 3.62988 3.66365 3.67192 3.67822 3.73862 3.79325 3.80504 3.81185 3.83375 3.84645 3.89272 3.94395 3.97657 3.98080 3.98897 4.01923 4.03297 4.03559 4.06865 4.11697 4.13922 4.14371 4.15131 4.16994 4.19728 4.27377 4.32777 4.38872 4.45866 4.64084 4.65889 4.80030 4.83130 4.83750 5.08541 5.42026 9.77841 23.54862 23.60992 23.77001 23.86511 23.88009 23.91665 23.92994 23.93774 23.94409 23.94836 23.95308 23.98662 24.05897 24.06596 24.08648 24.08792 24.16946 24.17979 24.37193 25.83177 26.12560 26.60369 35.47669 35.52500 35.67160 35.89889 215.76946 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.371951 0.068944 -0.139552 -0.113180 -0.234752 1.186524 -0.391619 -0.612193 0.386171 -1.333194 1.297643 -0.278761 -0.010517 -0.142642 -0.531663 -0.265462 -0.482817 -0.325273 -0.149911 -0.160021 -0.732972 -0.919425 -0.055127 0.971713 0.160997 0.205463 0.185557 0.201642 0.172400 0.163202 0.127021 0.144223 0.125178 0.127320 0.130067 0.134479 0.148969 0.132423 0.148760 0.147091 0.141342 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl N N N N C C C C C C C C C C C C C C C C C C C 0.371951 0.068944 -0.139552 -0.113180 -0.234752 1.186524 -0.025160 -0.224995 0.386171 -0.997592 1.297643 -0.278761 0.116504 0.001581 -0.406485 -0.138142 -0.352750 -0.190793 -0.000942 -0.027598 -0.584212 -0.772334 0.086215 0.971713 -0.00000 9.77495561e-01 -1.25501639e-01 5.62883495e-01 2.92107685e+02 -3.00680588e+01 2.27128730e+02 1.97749668e+01 2.87756852e+01 2.27750047e+02 -1.9329 -0.0015 -0.0012 0.0007 2.1850 3.1373 16.7000 22.5485 26.6214 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6916 22.5466 26.6205 34.5030 48.6308 73.9067 76.0738 85.9444 106.4073 129.0099 151.1646 154.9913 199.4483 247.1447 255.6845 272.8640 279.0075 356.1013 374.9766 380.6539 390.1273 415.8067 417.1194 423.4263 438.2965 454.6207 517.3870 535.1466 604.4568 623.4080 635.8460 647.8072 659.2613 680.5569 692.3518 714.0875 717.9889 746.3010 771.9797 774.0228 789.6495 824.7508 836.8678 849.1542 859.1858 863.7544 892.5099 904.2249 937.7085 961.3611 965.2752 973.7541 978.8634 996.4293 997.0220 1013.4546 1018.2598 1025.0734 1032.9245 1049.5441 1067.5123 1071.2834 1085.4521 1101.4031 1124.0108 1142.8481 1162.9310 1175.9083 1195.1684 1212.4329 1218.6811 1225.6654 1229.1381 1234.2007 1253.7231 1307.7026 1317.4255 1321.8533 1323.2728 1332.0591 1351.6799 1361.8586 1367.2510 1382.7772 1394.5280 1402.4493 1439.7920 1463.0559 1479.2857 1483.9287 1498.6844 1512.4056 1523.3332 1529.1383 1540.6594 1612.7007 1622.7684 1636.7123 1643.2476 2343.0223 3037.3588 3049.6889 3072.4576 3078.4756 3116.3708 3126.7906 3158.2653 3161.3098 3164.9914 3173.2949 3181.4373 3189.0190 3195.6621 3197.2693 3198.3600 3246.2062 3250.5959 6.3313 3.9649 7.2464 5.2330 5.5253 5.1814 5.1467 5.4670 8.8523 7.7698 5.5220 5.7962 5.6796 5.4542 3.1034 4.4211 4.7378 4.8003 4.0345 2.5246 3.6027 2.9710 3.0142 4.9050 6.6239 4.9695 4.0687 2.9801 4.5436 5.5730 6.3769 6.8765 4.2807 4.5438 3.9536 3.4757 1.9075 3.6717 3.2094 1.8062 1.6884 2.3135 1.2616 2.3773 1.4409 1.2472 2.2875 1.3929 1.4321 1.4671 2.3421 4.6658 1.3680 1.4433 3.9542 1.3385 5.7892 4.5402 3.8477 2.9054 3.5969 2.1974 2.6445 3.1036 1.6469 1.4597 1.9613 1.9323 1.1253 1.1426 1.6501 1.1473 2.7726 1.8456 2.4395 3.0764 3.2717 1.4342 1.7845 2.0960 1.6003 1.9080 1.3939 2.1233 1.6981 1.3855 2.4622 3.7204 2.1271 1.1408 1.0992 1.1125 2.2488 2.0536 3.8310 6.5152 5.3417 5.6129 5.3010 12.6991 1.0596 1.0706 1.0586 1.0998 1.0966 1.1088 1.0894 1.0896 1.0859 1.0882 1.0917 1.0942 1.0974 1.0933 1.0941 1.0959 1.1016 0.0010 0.0012 0.0030 0.0037 0.0077 0.0167 0.0175 0.0238 0.0591 0.0762 0.0743 0.0820 0.1331 0.1963 0.1195 0.1939 0.2173 0.3586 0.3342 0.2155 0.3231 0.3027 0.3090 0.5181 0.7497 0.6051 0.6417 0.5028 0.9781 1.2761 1.5190 1.7002 1.0962 1.2399 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF63/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction fenbuconazole CONF63 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 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0.3421604 0.1122075 0.1048777 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= 638 RedAO= T EigKep= 1.00D-06 NBF= 638 NBsUse= 636 1.00D-06 EigRej= 6.80D-07 NBFU= 636 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= 651 651 651 651 651 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75323953733 -1413.75323954 1 1.408522484699e+03 -7.355274483163e+03 2.509087448452e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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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0.46353 0.46935 0.47732 0.47908 0.49846 0.50295 0.51073 0.51707 0.51833 0.52586 0.53116 0.53588 0.54567 0.55448 0.55872 0.56089 0.56505 0.57341 0.57502 0.58386 0.58630 0.59047 0.59346 0.59825 0.60394 0.61088 0.61370 0.61775 0.62381 0.62601 0.63541 0.64317 0.65074 0.66131 0.66257 0.66939 0.67200 0.67266 0.67956 0.68381 0.68822 0.69154 0.69727 0.69915 0.70336 0.70635 0.71205 0.71307 0.71748 0.72131 0.72862 0.73164 0.73439 0.73549 0.74127 0.74524 0.75574 0.76166 0.76243 0.77082 0.77184 0.77539 0.79129 0.79473 0.80225 0.80547 0.81259 0.81897 0.82840 0.83574 0.84044 0.84370 0.84699 0.85064 0.85775 0.85822 0.86355 0.86626 0.87110 0.87206 0.87666 0.88662 0.89544 0.90030 0.90854 0.91257 0.91450 0.92049 0.92287 0.93436 0.94447 0.94848 0.95342 0.96270 0.96570 0.97199 0.98056 0.98859 0.99320 0.99764 1.01041 1.01223 1.02080 1.02552 1.02806 1.03256 1.04689 1.04756 1.06239 1.06731 1.06763 1.08131 1.08319 1.08945 1.09861 1.10630 1.12016 1.12508 1.13902 1.14242 1.15421 1.16715 1.17368 1.18622 1.20505 1.22324 1.22494 1.23582 1.25083 1.26766 1.28156 1.29507 1.30310 1.31016 1.31739 1.33033 1.34728 1.35405 1.37001 1.40120 1.41375 1.42446 1.43882 1.45214 1.46879 1.47245 1.48695 1.49046 1.49432 1.50254 1.51386 1.52642 1.52800 1.54302 1.54835 1.55191 1.55678 1.56340 1.57223 1.57901 1.59885 1.61266 1.61530 1.61671 1.62512 1.63151 1.63893 1.64969 1.65459 1.65745 1.66291 1.67069 1.67596 1.68342 1.69178 1.69275 1.70046 1.71447 1.71793 1.72562 1.74098 1.74799 1.75313 1.76606 1.76788 1.77639 1.78094 1.78275 1.79190 1.80264 1.81455 1.82218 1.82789 1.83953 1.85403 1.86465 1.87501 1.88201 1.89935 1.89983 1.91108 1.92499 1.92716 1.93216 1.94202 1.94308 1.94976 1.95672 1.96190 1.96933 1.97855 1.97987 1.99089 2.00392 2.02100 2.02959 2.04002 2.05303 2.06728 2.06879 2.08101 2.09094 2.09423 2.10524 2.11141 2.11950 2.15851 2.16131 2.16899 2.18040 2.19776 2.21929 2.23167 2.25030 2.26707 2.27726 2.29138 2.29775 2.30904 2.31150 2.31993 2.33157 2.33945 2.36218 2.37267 2.38406 2.39482 2.39605 2.40284 2.41287 2.41909 2.42084 2.42833 2.45047 2.46282 2.47684 2.50412 2.51425 2.52983 2.54373 2.55254 2.57603 2.58202 2.59707 2.60950 2.61291 2.62198 2.62943 2.64228 2.65305 2.66240 2.66556 2.67734 2.67994 2.69604 2.69793 2.70800 2.71753 2.72866 2.73826 2.74235 2.74819 2.75843 2.76145 2.77008 2.77299 2.78588 2.79259 2.79762 2.80450 2.81221 2.82789 2.83277 2.83338 2.84404 2.85548 2.86269 2.86673 2.87687 2.89386 2.89963 2.90964 2.91315 2.91837 2.92660 2.93993 2.94243 2.94702 2.96008 2.97120 2.97369 2.99074 3.00844 3.01607 3.03684 3.05003 3.07810 3.08865 3.09943 3.12189 3.12702 3.15179 3.17521 3.18946 3.19176 3.21111 3.21535 3.25073 3.30971 3.34504 3.38421 3.38678 3.38871 3.45696 3.48982 3.50843 3.51697 3.52697 3.55464 3.56386 3.59901 3.62988 3.66365 3.67192 3.67822 3.73862 3.79325 3.80504 3.81185 3.83375 3.84645 3.89272 3.94395 3.97657 3.98080 3.98897 4.01923 4.03297 4.03559 4.06865 4.11697 4.13922 4.14371 4.15131 4.16994 4.19728 4.27377 4.32777 4.38872 4.45866 4.64084 4.65889 4.80030 4.83130 4.83750 5.08541 5.42026 9.77841 23.54862 23.60992 23.77001 23.86511 23.88009 23.91665 23.92994 23.93774 23.94409 23.94836 23.95308 23.98662 24.05897 24.06596 24.08648 24.08792 24.16946 24.17979 24.37193 25.83177 26.12560 26.60369 35.47669 35.52500 35.67160 35.89889 215.76946 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.371951 0.068944 -0.139552 -0.113180 -0.234752 1.186524 -0.391619 -0.612193 0.386171 -1.333194 1.297643 -0.278761 -0.010517 -0.142642 -0.531663 -0.265462 -0.482817 -0.325273 -0.149911 -0.160021 -0.732972 -0.919425 -0.055127 0.971713 0.160997 0.205463 0.185557 0.201642 0.172400 0.163202 0.127021 0.144223 0.125178 0.127320 0.130067 0.134479 0.148969 0.132423 0.148760 0.147091 0.141342 -0.00000 2.4845 -0.3190 1.4307 2.8847 -157.3157 -163.3554 -146.2957 -5.7091 4.0376 -6.2340 -1.6601 -7.6998 9.3599 -5.7091 4.0376 -6.2340 100.5523 24.3813 36.8733 -41.6127 -61.6906 -23.3624 -5.0516 31.8787 32.9529 -43.7501 -10556.5061 -2614.0719 -1745.9035 -189.8537 73.5476 -141.1128 -93.2075 85.1083 -89.0545 -2249.8327 -1859.0290 -827.0792 -58.8502 44.8368 21.5699 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES26 PAULAPLA 2021-07-12T00:00:00.000 0 Wavefunction fenbuconazole CONF63 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7532395 RMSD=7.261e-09 Dipole=-0.5295633,0.6800225,-0.7383871 Quadrupole=-4.0793133,1.9374014,2.1419119,4.4311348,0.7886521,-7.557846 PG=C01 [X(C19H17Cl1N4)] 0 5.1531510543 -0.597082444 3.9710003389 0 -3.2660602204 0.4493803812 0.3675405672 0 -2.7703100536 0.7407254636 1.6005369078 0 -4.1426973976 2.3935417811 0.8845707202 0 -1.2340472902 -2.8475727437 -2.4156198087 0 -1.4476964988 -0.6275428028 -1.0328679513 0 -0.3229780997 -0.648427416 0.0431594423 0 -2.8646300469 -0.7390863721 -0.3541054093 0 -1.3963370568 0.6125960351 -1.936855212 0 1.0989291131 -0.5904269767 -0.5398824782 0 2.1371029254 -0.5926736366 0.5570482651 0 -1.3190867058 -1.8588025325 -1.8286446872 0 -1.1848425564 1.8751665494 -1.3692373631 0 -1.6146307177 0.5246300123 -3.3144466659 0 2.6845788546 -1.7894463398 1.0281350495 0 2.5384968409 0.6026845245 1.161609481 0 -1.1922230437 3.0198033618 -2.1611835515 0 -1.6199521185 1.6714413168 -4.1079883679 0 -4.0758482479 1.4550704399 -0.0392046868 0 -1.4088752459 2.9225969293 -3.5346416333 0 3.6076131529 -1.8013646174 2.0715792321 0 3.4597229048 0.6122267335 2.2057736199 0 -3.3272160347 1.9113778727 1.8637618856 0 3.9859901036 -0.5957047368 2.6528075297 0 -0.4376737378 -1.5590198125 0.6385708642 0 -0.4837586737 0.1794467433 0.7333014681 0 -3.6134180586 -0.9192572165 -1.1261234508 0 -2.8697737572 -1.5802050481 0.3402718109 0 1.205468582 0.3104758918 -1.1497381956 0 1.2579662739 -1.4439602465 -1.2054882884 0 -1.0252335987 1.9755310465 -0.3029823881 0 -1.7714567291 -0.4423951598 -3.7781980823 0 2.3912713379 -2.7293598972 0.5717831609 0 2.1297870312 1.5445143094 0.8094612071 0 -1.0340392685 3.9881926498 -1.7008694789 0 -1.7854310059 1.5813581455 -5.175477315 0 -4.5739158041 1.4541608281 -0.9964307237 0 -1.4124604289 3.8141044375 -4.1510725769 0 4.0306520561 -2.7318983996 2.4279150021 0 3.7690964171 1.5420437213 2.6657630647 0 -3.1462669816 2.4284327002 2.7936598628 Gaussian 16 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1532,-.5971,3.971;-3.2661,.4494,.3675;-2.7703,.7407,1.6005;-4.1427,2.3935,.8846;-1.234,-2.8476,-2.4156;-1.4477,-.6275,-1.0329;-.323,-.6484,.0432;-2.8646,-.7391,-.3541;-1.3963,.6126,-1.9369;1.0989,-.5904,-.5399;2.1371,-.5927,.557;-1.3191,-1.8588,-1.8286;-1.1848,1.8752,-1.3692;-1.6146,.5246,-3.3144;2.6846,-1.7894,1.0281;2.5385,.6027,1.1616;-1.1922,3.0198,-2.1612;-1.62,1.6714,-4.108;-4.0758,1.4551,-.0392;-1.4089,2.9226,-3.5346;3.6076,-1.8014,2.0716;3.4597,.6122,2.2058;-3.3272,1.9114,1.8638;3.986,-.5957,2.6528;-.4377,-1.559,.6386;-.4838,.1794,.7333;-3.6134,-.9193,-1.1261;-2.8698,-1.5802,.3403;1.2055,.3105,-1.1497;1.258,-1.444,-1.2055;-1.0252,1.9755,-.303;-1.7715,-.4424,-3.7782;2.3913,-2.7294,.5718;2.1298,1.5445,.8095;-1.034,3.9882,-1.7009;-1.7854,1.5814,-5.1755;-4.5739,1.4542,-.9964;-1.4125,3.8141,-4.1511;4.0307,-2.7319,2.4279;3.7691,1.542,2.6658;-3.1463,2.4284,2.7937; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF63/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum fenbuconazole CONF63 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2023.9586186706 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0473081958 0.000000 9.217544 0.000000 8.377951 1.360489 0.000000 10.241225 2.194442 2.264477 0.000000 9.308594 4.769167 5.600491 6.842571 0.000000 8.283164 2.535223 3.249044 4.479571 2.624154 0.000000 6.739329 3.157869 3.216303 4.954978 3.422263 1.556683 0.000000 9.111066 1.447195 2.453440 3.602934 3.369623 1.575075 2.574108 0.000000 8.902914 2.971993 3.797020 4.321424 3.496902 1.535505 2.581228 2.547160 0.000000 6.065049 4.577963 4.617832 6.197401 3.749117 2.594169 1.537895 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4.474475 5.360717 6.184473 6.484097 6.563892 4.634976 6.578703 7.409882 6.189789 5.358963 7.108827 3.136348 6.581043 8.001717 6.876287 1.079258 7.748183 5.280214 4.048699 5.175902 4.707944 6.242894 7.098301 3.780621 7.302128 7.886944 5.705708 5.205300 8.128749 4.165594 7.290780 8.847087 6.973112 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.5246,.73,.4574;2.5097,1.6745,-1.1087;1.5251,2.5954,-.9255;3.4067,3.2141,.1721;1.5382,-2.7335,-2.6483;1.502,-.6511,-1.0519;.0114,-.2419,-.8672;2.2838,.4554,-1.8551;2.2185,-.9395,.2752;-.8369,-1.2923,-.1309;-2.2631,-.8226,.032;1.5289,-1.8341,-1.927;2.0391,-.0741,1.3614;3.0979,-2.0167,.414;-3.2346,-1.1236,-.9269;-2.6331,-.0318,1.1244;2.7232,-.2825,2.5556;3.7817,-2.2264,1.6112;3.6187,2.0643,-.4373;3.597,-1.3606,2.6859;-4.5405,-.6536,-.8059;-3.933,.4478,1.2637;2.1142,3.4949,-.1551;-4.8771,.1315,.2918;-.4158,-.0544,-1.8567;-.0268,.7122,-.342;3.2605,.0624,-2.1393;1.731,.7055,-2.7615;-.3977,-1.492,.8499;-.816,-2.2353,-.6852;1.3735,.776,1.2791;3.2463,-2.7056,-.4096;-2.9718,-1.739,-1.7813;-1.8965,.2112,1.8836;2.5759,.4035,3.3817;4.4551,-3.0712,1.7007;4.5279,1.4833,-.4226;4.1279,-1.5234,3.6167;-5.2885,-.8948,-1.5503;-4.2131,1.0556,2.1146;1.5985,4.3843,.1734; 0.3421604 0.1122075 0.1048777 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= 638 RedAO= T EigKep= 1.00D-06 NBF= 638 NBsUse= 636 1.00D-06 EigRej= 6.80D-07 NBFU= 636 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= 651 651 651 651 651 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75323953733 -1413.75323954 1 1.408522484699e+03 -7.355274483163e+03 2.509087448452e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0632 244.87 0.0050 0.000 87 92 0.24210 87 93 -0.25515 88 91 0.59840 -1413.56717029 2 Singlet-A 5.2153 237.73 0.0162 0.000 85 89 0.15893 86 90 0.15883 88 89 0.64928 88 90 -0.11733 3 Singlet-A 5.2744 235.07 0.0032 0.000 85 89 0.36161 85 90 -0.14551 86 89 0.14603 86 90 0.33525 88 89 -0.26475 88 90 -0.35816 4 Singlet-A 5.4017 229.53 0.0017 0.000 85 89 0.23772 86 90 0.25693 88 90 0.59583 5 Singlet-A 5.5910 221.76 0.0394 0.000 87 91 -0.11238 88 92 0.65407 88 93 0.22750 6 Singlet-A 5.6083 221.07 0.1726 0.000 87 91 0.23840 88 92 -0.17860 88 93 0.62431 7 Singlet-A 5.8420 212.23 0.0007 0.000 88 94 0.51905 88 95 -0.23303 88 96 0.31576 88 97 -0.11338 88 100 -0.14554 8 Singlet-A 5.8591 211.61 0.0055 0.000 85 89 -0.17001 85 90 -0.36026 86 89 0.52396 86 90 -0.16450 9 Singlet-A 5.8812 210.81 0.0022 0.000 87 89 0.69101 10 Singlet-A 5.9725 207.59 0.0081 0.000 83 89 -0.19870 83 92 0.49643 83 93 0.39949 85 92 -0.10065 PT32375.100S 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1.22494 1.23582 1.25083 1.26766 1.28156 1.29507 1.30310 1.31016 1.31739 1.33033 1.34728 1.35405 1.37001 1.40120 1.41375 1.42446 1.43882 1.45214 1.46879 1.47245 1.48695 1.49046 1.49432 1.50254 1.51386 1.52642 1.52800 1.54302 1.54835 1.55191 1.55678 1.56340 1.57223 1.57901 1.59885 1.61266 1.61530 1.61671 1.62512 1.63151 1.63893 1.64969 1.65459 1.65745 1.66291 1.67069 1.67596 1.68342 1.69178 1.69275 1.70046 1.71447 1.71793 1.72562 1.74098 1.74799 1.75313 1.76606 1.76788 1.77639 1.78094 1.78275 1.79190 1.80264 1.81455 1.82218 1.82789 1.83953 1.85403 1.86465 1.87501 1.88201 1.89935 1.89983 1.91108 1.92499 1.92716 1.93216 1.94202 1.94308 1.94976 1.95672 1.96190 1.96933 1.97855 1.97987 1.99089 2.00392 2.02100 2.02959 2.04002 2.05303 2.06728 2.06879 2.08101 2.09094 2.09423 2.10524 2.11141 2.11950 2.15851 2.16131 2.16899 2.18040 2.19776 2.21929 2.23167 2.25030 2.26707 2.27726 2.29138 2.29775 2.30904 2.31150 2.31993 2.33157 2.33945 2.36218 2.37267 2.38406 2.39482 2.39605 2.40284 2.41287 2.41909 2.42084 2.42833 2.45047 2.46282 2.47684 2.50412 2.51425 2.52983 2.54373 2.55254 2.57603 2.58202 2.59707 2.60950 2.61291 2.62198 2.62943 2.64228 2.65305 2.66240 2.66556 2.67734 2.67994 2.69604 2.69793 2.70800 2.71753 2.72866 2.73826 2.74235 2.74819 2.75843 2.76145 2.77008 2.77299 2.78588 2.79259 2.79762 2.80450 2.81221 2.82789 2.83277 2.83338 2.84404 2.85548 2.86269 2.86673 2.87687 2.89386 2.89963 2.90964 2.91315 2.91837 2.92660 2.93993 2.94243 2.94702 2.96008 2.97120 2.97369 2.99074 3.00844 3.01607 3.03684 3.05003 3.07810 3.08865 3.09943 3.12189 3.12702 3.15179 3.17521 3.18946 3.19176 3.21111 3.21535 3.25073 3.30971 3.34504 3.38421 3.38678 3.38871 3.45696 3.48982 3.50843 3.51697 3.52697 3.55464 3.56386 3.59901 3.62988 3.66365 3.67192 3.67822 3.73862 3.79325 3.80504 3.81185 3.83375 3.84645 3.89272 3.94395 3.97657 3.98080 3.98897 4.01923 4.03297 4.03559 4.06865 4.11697 4.13922 4.14371 4.15131 4.16994 4.19728 4.27377 4.32777 4.38872 4.45866 4.64084 4.65889 4.80030 4.83130 4.83750 5.08541 5.42026 9.77841 23.54862 23.60992 23.77001 23.86511 23.88009 23.91665 23.92994 23.93774 23.94409 23.94836 23.95308 23.98662 24.05897 24.06596 24.08648 24.08792 24.16946 24.17979 24.37193 25.83177 26.12560 26.60369 35.47669 35.52500 35.67160 35.89889 215.76946 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.371951 0.068944 -0.139552 -0.113180 -0.234752 1.186524 -0.391619 -0.612193 0.386171 -1.333194 1.297643 -0.278761 -0.010517 -0.142642 -0.531663 -0.265462 -0.482817 -0.325273 -0.149911 -0.160021 -0.732972 -0.919425 -0.055127 0.971713 0.160997 0.205463 0.185557 0.201642 0.172400 0.163202 0.127021 0.144223 0.125178 0.127320 0.130067 0.134479 0.148969 0.132423 0.148760 0.147091 0.141342 -0.00000 2.4845 -0.3190 1.4307 2.8847 -157.3157 -163.3554 -146.2957 -5.7091 4.0376 -6.2340 -1.6601 -7.6998 9.3599 -5.7091 4.0376 -6.2340 100.5523 24.3813 36.8733 -41.6127 -61.6906 -23.3624 -5.0516 31.8787 32.9529 -43.7501 -10556.5061 -2614.0719 -1745.9035 -189.8537 73.5476 -141.1128 -93.2075 85.1083 -89.0545 -2249.8327 -1859.0290 -827.0792 -58.8502 44.8368 21.5699 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES26 PAULAPLA 2021-07-12T00:00:00.000 0 Electronic spectrum fenbuconazole CONF63 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7532395 RMSD=6.573e-09 PG=C01 [X(C19H17Cl1N4)] 0 5.1531510543 -0.597082444 3.9710003389 0 -3.2660602204 0.4493803812 0.3675405672 0 -2.7703100536 0.7407254636 1.6005369078 0 -4.1426973976 2.3935417811 0.8845707202 0 -1.2340472902 -2.8475727437 -2.4156198087 0 -1.4476964988 -0.6275428028 -1.0328679513 0 -0.3229780997 -0.648427416 0.0431594423 0 -2.8646300469 -0.7390863721 -0.3541054093 0 -1.3963370568 0.6125960351 -1.936855212 0 1.0989291131 -0.5904269767 -0.5398824782 0 2.1371029254 -0.5926736366 0.5570482651 0 -1.3190867058 -1.8588025325 -1.8286446872 0 -1.1848425564 1.8751665494 -1.3692373631 0 -1.6146307177 0.5246300123 -3.3144466659 0 2.6845788546 -1.7894463398 1.0281350495 0 2.5384968409 0.6026845245 1.161609481 0 -1.1922230437 3.0198033618 -2.1611835515 0 -1.6199521185 1.6714413168 -4.1079883679 0 -4.0758482479 1.4550704399 -0.0392046868 0 -1.4088752459 2.9225969293 -3.5346416333 0 3.6076131529 -1.8013646174 2.0715792321 0 3.4597229048 0.6122267335 2.2057736199 0 -3.3272160347 1.9113778727 1.8637618856 0 3.9859901036 -0.5957047368 2.6528075297 0 -0.4376737378 -1.5590198125 0.6385708642 0 -0.4837586737 0.1794467433 0.7333014681 0 -3.6134180586 -0.9192572165 -1.1261234508 0 -2.8697737572 -1.5802050481 0.3402718109 0 1.205468582 0.3104758918 -1.1497381956 0 1.2579662739 -1.4439602465 -1.2054882884 0 -1.0252335987 1.9755310465 -0.3029823881 0 -1.7714567291 -0.4423951598 -3.7781980823 0 2.3912713379 -2.7293598972 0.5717831609 0 2.1297870312 1.5445143094 0.8094612071 0 -1.0340392685 3.9881926498 -1.7008694789 0 -1.7854310059 1.5813581455 -5.175477315 0 -4.5739158041 1.4541608281 -0.9964307237 0 -1.4124604289 3.8141044375 -4.1510725769 0 4.0306520561 -2.7318983996 2.4279150021 0 3.7690964171 1.5420437213 2.6657630647 0 -3.1462669816 2.4284327002 2.7936598628 Gaussian 16 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1532,-.5971,3.971;-3.2661,.4494,.3675;-2.7703,.7407,1.6005;-4.1427,2.3935,.8846;-1.234,-2.8476,-2.4156;-1.4477,-.6275,-1.0329;-.323,-.6484,.0432;-2.8646,-.7391,-.3541;-1.3963,.6126,-1.9369;1.0989,-.5904,-.5399;2.1371,-.5927,.557;-1.3191,-1.8588,-1.8286;-1.1848,1.8752,-1.3692;-1.6146,.5246,-3.3144;2.6846,-1.7894,1.0281;2.5385,.6027,1.1616;-1.1922,3.0198,-2.1612;-1.62,1.6714,-4.108;-4.0758,1.4551,-.0392;-1.4089,2.9226,-3.5346;3.6076,-1.8014,2.0716;3.4597,.6122,2.2058;-3.3272,1.9114,1.8638;3.986,-.5957,2.6528;-.4377,-1.559,.6386;-.4838,.1794,.7333;-3.6134,-.9193,-1.1261;-2.8698,-1.5802,.3403;1.2055,.3105,-1.1497;1.258,-1.444,-1.2055;-1.0252,1.9755,-.303;-1.7715,-.4424,-3.7782;2.3913,-2.7294,.5718;2.1298,1.5445,.8095;-1.034,3.9882,-1.7009;-1.7854,1.5814,-5.1755;-4.5739,1.4542,-.9964;-1.4125,3.8141,-4.1511;4.0307,-2.7319,2.4279;3.7691,1.542,2.6658;-3.1463,2.4284,2.7937; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF63/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point fenbuconazole CONF63 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1241 A 1097 A 1097 1596 1241 88 88 2023.9586186706 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0473081958 0.000000 9.217544 0.000000 8.377951 1.360489 0.000000 10.241225 2.194442 2.264477 0.000000 9.308594 4.769167 5.600491 6.842571 0.000000 8.283164 2.535223 3.249044 4.479571 2.624154 0.000000 6.739329 3.157869 3.216303 4.954978 3.422263 1.556683 0.000000 9.111066 1.447195 2.453440 3.602934 3.369623 1.575075 2.574108 0.000000 8.902914 2.971993 3.797020 4.321424 3.496902 1.535505 2.581228 2.547160 0.000000 6.065049 4.577963 4.617832 6.197401 3.749117 2.594169 1.537895 3.970694 3.102443 0.000000 4.555396 5.505993 5.191293 6.961368 5.028517 3.921713 2.513800 5.086155 4.489702 1.510320 0.000000 8.781667 3.733851 4.541242 5.780722 1.153013 1.471666 2.441494 2.411791 2.474972 3.019352 4.386326 0.000000 8.648718 3.062798 3.552495 3.754633 4.837520 2.538856 3.017648 3.269021 1.400359 3.461588 4.564661 3.764519 0.000000 10.006940 4.036076 5.053648 5.245541 3.510625 2.561439 3.783907 3.452984 1.397551 4.037941 5.505665 2.824129 2.406763 0.000000 4.021944 6.392092 6.040300 8.008102 5.323036 4.761665 3.364149 5.814427 5.587025 2.531919 1.397826 4.918876 5.843732 6.534231 0.000000 4.021012 5.860625 5.328709 6.922592 6.239626 4.713696 3.317266 5.769880 5.008343 2.528032 1.398389 5.466396 4.678424 6.106524 2.400301 0.000000 9.536735 4.159606 4.672804 4.286505 5.873039 3.826421 4.366993 4.493521 2.426238 4.572938 5.614551 4.891572 1.391915 2.781067 6.951995 5.549927 0.000000 10.783839 4.922750 5.897187 5.640152 4.840922 3.843353 4.929093 4.631577 2.425897 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.5246,.73,.4574;2.5097,1.6745,-1.1087;1.5251,2.5954,-.9255;3.4067,3.2141,.1721;1.5382,-2.7335,-2.6483;1.502,-.6511,-1.0519;.0114,-.2419,-.8672;2.2838,.4554,-1.8551;2.2185,-.9395,.2752;-.8369,-1.2923,-.1309;-2.2631,-.8226,.032;1.5289,-1.8341,-1.927;2.0391,-.0741,1.3614;3.0979,-2.0167,.414;-3.2346,-1.1236,-.9269;-2.6331,-.0318,1.1244;2.7232,-.2825,2.5556;3.7817,-2.2264,1.6112;3.6187,2.0643,-.4373;3.597,-1.3606,2.6859;-4.5405,-.6536,-.8059;-3.933,.4478,1.2637;2.1142,3.4949,-.1551;-4.8771,.1315,.2918;-.4158,-.0544,-1.8567;-.0268,.7122,-.342;3.2605,.0624,-2.1393;1.731,.7055,-2.7615;-.3977,-1.492,.8499;-.816,-2.2353,-.6852;1.3735,.776,1.2791;3.2463,-2.7056,-.4096;-2.9718,-1.739,-1.7813;-1.8965,.2112,1.8836;2.5759,.4035,3.3817;4.4551,-3.0712,1.7007;4.5279,1.4833,-.4226;4.1279,-1.5234,3.6167;-5.2885,-.8948,-1.5503;-4.2131,1.0556,2.1146;1.5985,4.3843,.1734; 0.3421604 0.1122075 0.1048777 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= 1097 RedAO= T EigKep= 1.05D-06 NBF= 1097 NBsUse= 1091 1.00D-06 EigRej= 9.96D-07 NBFU= 1091 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= 1214 1214 1214 1214 1214 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75799220814 -1413.82329764832 -0.065305440188 -1413.82320607389 0.000091574434 -1413.82357539241 -0.000369318525 -1413.82363984797 -0.000064455557 -1413.82364804052 -0.000008192549 -1413.82364970529 -0.000001664767 -1413.82364982146 -0.000000116167 -1413.82364983416 -0.000000012703 -1413.82364983502 -0.000000000862 -1413.82364983492 0.000000000096 -1413.82364983496 -0.000000000035 -1413.82364983486 0.000000000103 -1413.82364983 13 1.408199647364e+03 -7.355349907290e+03 2.509415299617e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828043951 LenY= 2826502629 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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0.87343 0.87913 0.88630 0.89150 0.89680 0.90584 0.90858 0.91530 0.91600 0.92279 0.92833 0.93350 0.94155 0.94303 0.94799 0.95281 0.96232 0.97040 0.97201 0.97813 0.98451 0.98808 0.99590 0.99819 1.00607 1.01436 1.01903 1.03226 1.03706 1.04428 1.04594 1.04777 1.05664 1.06005 1.06230 1.06592 1.07156 1.08076 1.08269 1.08872 1.08904 1.09344 1.09771 1.10392 1.10700 1.11605 1.11977 1.12039 1.12364 1.13417 1.14205 1.14281 1.14688 1.15197 1.15473 1.15847 1.15894 1.16284 1.16653 1.17237 1.17557 1.17708 1.18410 1.18634 1.18754 1.19277 1.19797 1.19889 1.20122 1.21076 1.21335 1.21903 1.22303 1.22726 1.23294 1.23635 1.24321 1.24990 1.25472 1.25639 1.26579 1.27024 1.27334 1.27570 1.28239 1.28534 1.28650 1.28971 1.29410 1.29907 1.30050 1.30634 1.30854 1.31620 1.31719 1.32200 1.32793 1.33178 1.34108 1.34489 1.34611 1.35385 1.35637 1.36116 1.36381 1.37274 1.37503 1.37732 1.38596 1.39311 1.39701 1.39834 1.40525 1.40856 1.41156 1.41823 1.42162 1.42662 1.42702 1.43919 1.44370 1.44738 1.45323 1.46154 1.46356 1.46532 1.47365 1.47782 1.48247 1.48652 1.49150 1.49321 1.50227 1.50670 1.51472 1.51880 1.51952 1.53421 1.53734 1.54065 1.54632 1.55595 1.55819 1.55922 1.56842 1.57818 1.59514 1.60476 1.61189 1.61599 1.61799 1.62773 1.63524 1.63768 1.65186 1.65679 1.66367 1.66649 1.68123 1.68647 1.69574 1.70483 1.70953 1.71518 1.72084 1.72768 1.73135 1.74432 1.75029 1.76590 1.76807 1.77260 1.79071 1.79430 1.80160 1.80704 1.81026 1.82113 1.82646 1.83861 1.84933 1.86256 1.87044 1.87639 1.88787 1.89118 1.89823 1.90531 1.92007 1.92504 1.92769 1.93878 1.94617 1.95130 1.95827 1.96549 1.96798 1.97739 1.98046 1.98522 1.99502 2.00491 2.00624 2.02046 2.02100 2.03670 2.04215 2.04657 2.04953 2.05078 2.05984 2.07875 2.08336 2.09079 2.09895 2.10312 2.11661 2.11725 2.12180 2.14081 2.14542 2.15408 2.16327 2.16474 2.17387 2.18500 2.19023 2.20133 2.20528 2.21037 2.21625 2.23322 2.24651 2.25711 2.27118 2.27447 2.29610 2.30107 2.32256 2.33285 2.34049 2.35936 2.36615 2.37279 2.37997 2.38714 2.40356 2.40489 2.41063 2.41534 2.42273 2.42499 2.42761 2.44249 2.45077 2.45839 2.46933 2.47629 2.49755 2.50231 2.51265 2.52097 2.53394 2.54301 2.55122 2.55763 2.56476 2.58103 2.59211 2.60123 2.62093 2.63665 2.65119 2.65725 2.66990 2.67203 2.68424 2.70211 2.70873 2.71841 2.72742 2.73308 2.74989 2.77070 2.78414 2.78729 2.79064 2.79476 2.80203 2.80466 2.80787 2.81098 2.81620 2.82246 2.82971 2.83855 2.84223 2.85105 2.85751 2.85970 2.86766 2.86908 2.87727 2.88422 2.89121 2.89523 2.89680 2.90517 2.91358 2.91661 2.92017 2.92185 2.93068 2.94465 2.94869 2.94968 2.95532 2.95966 2.96126 2.97386 2.98163 2.99223 3.00787 3.01474 3.02437 3.03131 3.04656 3.05067 3.06528 3.07411 3.07993 3.09028 3.09984 3.10533 3.11729 3.12967 3.14174 3.14570 3.15047 3.15752 3.16402 3.17087 3.17595 3.18944 3.19298 3.20397 3.20588 3.21065 3.21994 3.22313 3.22786 3.23691 3.24676 3.25159 3.25568 3.26648 3.27014 3.27686 3.28049 3.28651 3.29324 3.29531 3.30252 3.31181 3.31343 3.31799 3.32674 3.33310 3.34697 3.35490 3.35910 3.36592 3.37517 3.38088 3.38771 3.38932 3.39593 3.40347 3.41184 3.42562 3.42838 3.43198 3.44248 3.45465 3.46267 3.47342 3.47563 3.49241 3.49500 3.50426 3.51348 3.52349 3.52662 3.54250 3.54675 3.55328 3.56055 3.56796 3.57739 3.58120 3.58901 3.60568 3.61366 3.62196 3.62859 3.63440 3.64179 3.64899 3.65749 3.65929 3.66045 3.66336 3.67266 3.68453 3.69158 3.70838 3.71536 3.72154 3.73383 3.74419 3.75182 3.76940 3.77778 3.78506 3.79292 3.80140 3.81348 3.81754 3.83063 3.83304 3.83708 3.85906 3.88558 3.89191 3.89424 3.90106 3.90532 3.93716 3.94927 3.95850 3.97820 3.99053 4.00928 4.01457 4.02376 4.02947 4.03981 4.05947 4.06802 4.09420 4.09766 4.11806 4.12319 4.14818 4.16268 4.16820 4.17154 4.17870 4.18066 4.18854 4.19431 4.20203 4.20392 4.21781 4.22290 4.22477 4.24287 4.25010 4.25544 4.26348 4.27428 4.27975 4.28986 4.30081 4.31465 4.31883 4.32566 4.32778 4.33509 4.34569 4.35118 4.36890 4.36930 4.37752 4.37907 4.39379 4.39878 4.40239 4.41162 4.42049 4.43085 4.43488 4.43833 4.44727 4.46801 4.46967 4.47616 4.48485 4.50682 4.51126 4.51741 4.52047 4.53334 4.53933 4.54767 4.55531 4.56886 4.57129 4.57406 4.59071 4.59679 4.60743 4.61760 4.63227 4.63542 4.64300 4.65166 4.66072 4.68288 4.70221 4.71328 4.71534 4.71929 4.75548 4.76891 4.78596 4.80775 4.81123 4.83352 4.84188 4.85113 4.87537 4.88576 4.88709 4.91155 4.91774 4.93099 4.94821 4.95840 4.97482 4.98460 5.01009 5.02255 5.03567 5.09316 5.10082 5.11443 5.15821 5.16930 5.17768 5.20281 5.21511 5.24078 5.25634 5.27132 5.29433 5.33720 5.34238 5.36311 5.39484 5.40446 5.44199 5.44757 5.49333 5.50977 5.61513 5.70668 5.72620 5.80069 5.80380 5.81137 5.83095 5.83648 5.85480 5.86265 5.87106 5.88841 5.91232 5.94051 5.94235 5.97012 5.99498 6.02122 6.06950 6.15885 6.17548 6.20011 6.22290 6.35331 6.40857 6.58266 6.61917 6.66412 7.07548 7.08361 7.09730 7.11103 7.11567 7.13178 7.14748 7.16509 7.17275 7.17931 7.18171 7.19657 7.20661 7.23037 7.25165 7.26111 7.26973 7.28623 7.29408 7.30522 7.30806 7.32392 7.33647 7.33904 7.36096 7.36652 7.37632 7.39704 7.40160 7.40871 7.42457 7.42656 7.42806 7.43368 7.45016 7.45808 7.46509 7.47325 7.49359 7.50873 7.53105 7.53717 7.56435 7.57797 7.59273 7.61829 7.62806 7.63352 7.63891 7.66594 7.71456 7.72754 7.77512 7.77998 7.83119 7.85410 7.85504 7.85968 7.87777 7.88855 7.89874 7.93651 7.94080 7.94834 7.95253 7.96536 7.98119 7.98222 7.99213 8.01472 8.02879 8.06830 8.08916 8.12938 8.17589 8.21191 8.24585 8.27622 8.28002 8.31218 8.32281 8.34470 8.38180 8.40848 8.42192 8.44809 8.46404 8.47438 8.49984 8.75467 8.82501 8.92164 8.95313 9.36753 9.37387 10.03069 10.18181 10.21641 10.22492 10.44297 10.49850 10.53325 10.55893 10.57288 10.66530 10.69319 10.77470 10.90139 10.90864 10.91349 10.97759 11.08056 11.20670 11.28464 11.47395 12.27479 23.96564 24.00981 24.40592 24.43991 24.50528 24.63780 24.94717 24.95153 24.95640 24.96056 24.98105 25.14189 25.30268 25.35371 25.35755 25.39452 25.39903 25.77967 25.78432 26.03928 27.07740 28.09450 36.16399 36.21172 36.32957 37.03891 216.03826 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.288689 -0.074734 -0.706441 -0.864586 -1.218181 -0.067611 -0.316075 0.103615 1.199288 -0.518350 0.856090 1.060672 -0.302856 -0.092427 -0.302171 -0.223937 -0.424724 -0.281731 0.385538 -0.468623 -0.741773 -0.892981 0.438894 1.055946 0.140064 0.193238 0.165686 0.168791 0.182402 0.149384 0.154861 0.152590 0.135093 0.142508 0.133856 0.138004 0.210735 0.138871 0.148329 0.148858 0.182576 -0.00000 2.4510 -0.2533 1.4421 2.8550 -156.9045 -162.8022 -146.3150 -5.2869 3.9817 -6.4754 -1.5639 -7.4616 9.0255 -5.2869 3.9817 -6.4754 100.1129 25.5346 36.0509 -41.5294 -59.8521 -22.8533 -5.5201 32.0993 33.0003 -42.7575 -10533.0491 -2606.6815 -1747.9910 -177.6348 69.5516 -134.4661 -93.2624 81.0849 -89.8363 -2242.8411 -1859.0548 -825.6500 -58.9660 44.3350 22.6822 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES26 PAULAPLA 2021-07-12T00:00:00.000 0 Single Point fenbuconazole CONF63 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.8236498 RMSD=3.200e-09 Dipole=-0.5277561,0.6909474,-0.7111801 Quadrupole=-3.7385651,1.6840293,2.0545358,4.2395052,0.5629984,-7.5604846 PG=C01 [X(C19H17Cl1N4)] 0 5.1531510543 -0.597082444 3.9710003389 0 -3.2660602204 0.4493803812 0.3675405672 0 -2.7703100536 0.7407254636 1.6005369078 0 -4.1426973976 2.3935417811 0.8845707202 0 -1.2340472902 -2.8475727437 -2.4156198087 0 -1.4476964988 -0.6275428028 -1.0328679513 0 -0.3229780997 -0.648427416 0.0431594423 0 -2.8646300469 -0.7390863721 -0.3541054093 0 -1.3963370568 0.6125960351 -1.936855212 0 1.0989291131 -0.5904269767 -0.5398824782 0 2.1371029254 -0.5926736366 0.5570482651 0 -1.3190867058 -1.8588025325 -1.8286446872 0 -1.1848425564 1.8751665494 -1.3692373631 0 -1.6146307177 0.5246300123 -3.3144466659 0 2.6845788546 -1.7894463398 1.0281350495 0 2.5384968409 0.6026845245 1.161609481 0 -1.1922230437 3.0198033618 -2.1611835515 0 -1.6199521185 1.6714413168 -4.1079883679 0 -4.0758482479 1.4550704399 -0.0392046868 0 -1.4088752459 2.9225969293 -3.5346416333 0 3.6076131529 -1.8013646174 2.0715792321 0 3.4597229048 0.6122267335 2.2057736199 0 -3.3272160347 1.9113778727 1.8637618856 0 3.9859901036 -0.5957047368 2.6528075297 0 -0.4376737378 -1.5590198125 0.6385708642 0 -0.4837586737 0.1794467433 0.7333014681 0 -3.6134180586 -0.9192572165 -1.1261234508 0 -2.8697737572 -1.5802050481 0.3402718109 0 1.205468582 0.3104758918 -1.1497381956 0 1.2579662739 -1.4439602465 -1.2054882884 0 -1.0252335987 1.9755310465 -0.3029823881 0 -1.7714567291 -0.4423951598 -3.7781980823 0 2.3912713379 -2.7293598972 0.5717831609 0 2.1297870312 1.5445143094 0.8094612071 0 -1.0340392685 3.9881926498 -1.7008694789 0 -1.7854310059 1.5813581455 -5.175477315 0 -4.5739158041 1.4541608281 -0.9964307237 0 -1.4124604289 3.8141044375 -4.1510725769 0 4.0306520561 -2.7318983996 2.4279150021 0 3.7690964171 1.5420437213 2.6657630647 0 -3.1462669816 2.4284327002 2.7936598628