Gaussian 16 GINC-DUBNIO PAULAPLA Optimization epoxiconazole_RR CONF6 gas EM64L-G16RevC.01 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 592 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C17H13ClFN3O)] C1[X(C17H13ClFN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 316.65280319999977 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4801,-1.6283,2.3027;-4.5329,2.7742,.2426;.8271,-.0037,-1.7318;3.0224,1.166,-.3111;3.6617,.6136,.7264;4.8958,.4407,-1.1384;.602,.7172,-.5426;.8372,-.7312,-.5183;1.6972,1.7001,-.1706;-.774,1.2546,-.3425;-.2866,-1.6715,-.2828;-1.2687,1.433,.9451;-1.5705,1.5952,-1.4279;-.5276,-2.1582,.9966;-1.1193,-2.0881,-1.3129;-2.5382,1.9465,1.1517;-2.8427,2.1117,-1.2379;3.7705,1.0445,-1.418;-1.5621,-3.0405,1.2554;-2.1588,-2.9713,-1.0699;-3.3059,2.2803,.0521;-2.379,-3.4485,.2128;4.7794,.1965,.1841;1.8168,-1.0902,-.2064;1.576,2.023,.8625;1.602,2.5863,-.8026;-.6689,1.1465,1.8003;-1.2028,1.447,-2.4345;-.9471,-1.7121,-2.312;-2.9319,2.0775,2.1504;-3.4687,2.376,-2.0793;3.4573,1.4059,-2.3849;-1.7273,-3.3995,2.2616;-2.7972,-3.2873,-1.8837;-3.1893,-4.1375,.4087;5.542,-.2988,.7643; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2511777/Gau-12464.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2511777/" chk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RR/gas/CONF6/opt-b #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 epoxiconazole_RR CONF6 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 35 19 16 14 14 14 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 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 2 2 2 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 -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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7327 1.3364 1.4088 1.4149 1.338 1.4357 1.3415 1.3104 1.3073 1.3499 1.4676 1.5178 1.4907 1.4841 1.0889 1.0891 1.0927 1.3908 1.3888 1.3899 1.3886 1.3849 1.0832 1.3861 1.0818 1.3841 1.3855 1.0813 1.382 1.0815 1.3809 1.0816 1.0787 1.3859 1.0811 1.3862 1.0815 1.0816 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 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 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.244 109.6314 128.9934 102.5961 102.644 115.0264 116.4387 121.2904 120.0977 113.5595 117.1553 114.9392 120.4361 118.3138 115.268 113.6498 107.8155 108.9951 110.1305 108.6971 107.3638 119.9231 120.8574 119.2161 119.9525 121.7694 118.2782 120.7784 120.0063 119.198 120.7046 119.9118 119.3799 119.0688 119.2579 121.6677 120.7385 119.049 120.2124 118.6899 121.0891 120.2183 118.7803 121.0369 120.1822 110.202 123.1877 126.6103 119.1782 119.9919 120.8294 120.0552 119.814 120.1308 119.0715 119.0976 121.8301 120.0813 119.5262 120.3922 114.9214 121.775 123.3031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 35 176.816 0.6241 -94.3508 28.0184 144.2594 81.0328 -156.598 -40.3571 -0.77 179.2783 -176.5803 3.468 -0.2994 179.4226 0.5393 -179.511 -0.1437 -179.861 152.6866 1.1768 -0.5547 -152.0645 -44.6799 -165.7615 76.8761 22.7676 -98.3141 144.3236 177.6201 56.5384 -60.8239 151.4755 -29.1919 83.7317 -96.9357 -71.4507 107.8819 -163.8192 16.1552 -96.159 83.8154 56.1714 -123.8542 179.199 -2.3256 -0.1446 178.3308 -179.114 1.5868 0.2233 -179.0759 1.1297 -179.7362 -178.8456 0.2885 179.7189 -0.3769 -0.3063 179.5979 -0.0651 179.3471 -178.5526 0.8596 -0.0899 -179.8135 179.2131 -0.5105 179.0904 -0.6563 -0.0422 -179.7888 0.0811 -179.8913 -179.822 0.2057 179.8882 0.2043 0.4707 -179.2132 -179.8115 -0.1277 -0.0855 179.5984 -0.1914 -179.9722 179.5531 -0.2277 0.1728 179.9517 -179.855 -0.0761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 615 A 592 A 949 615 2035.5279188388 36 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= 592 RedAO= T EigKep= 1.09D-06 NBF= 592 NBsUse= 589 1.00D-06 EigRej= 7.93D-07 NBFU= 589 Berny optimization. local minimum Step number 11 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00407 0.00923 0.00950 0.01356 0.01705 0.01723 0.02229 0.02244 0.02251 0.02257 0.02261 0.02272 0.02274 0.02277 0.02279 0.02281 0.02288 0.02291 0.02303 0.02308 0.02323 0.02341 0.02392 0.02552 0.02607 0.02885 0.04001 0.04216 0.05058 0.05536 0.05850 0.09808 0.13130 0.13461 0.15588 0.15823 0.15990 0.15998 0.16000 0.16001 0.16003 0.16005 0.16018 0.16030 0.16223 0.18161 0.19656 0.21436 0.22003 0.22045 0.22627 0.22715 0.22971 0.23360 0.24397 0.24550 0.24958 0.24992 0.25016 0.25823 0.26062 0.27467 0.30287 0.31527 0.33370 0.33780 0.34373 0.34666 0.34838 0.34947 0.35272 0.35630 0.35788 0.35809 0.35814 0.35817 0.35834 0.35858 0.35959 0.36200 0.36497 0.38057 0.41090 0.43473 0.43502 0.43632 0.44296 0.47300 0.47532 0.47942 0.48053 0.48234 0.48479 0.48530 0.48671 0.53352 0.53938 0.55766 0.59898 0.63375 0.70324 -1.86442158e-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 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 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 3.33242 2.56052 2.71214 2.71936 2.57159 2.73835 2.55598 2.49878 2.49478 2.57548 2.79397 2.88416 2.83124 2.81590 2.05430 2.05844 2.06614 2.64235 2.63619 2.63994 2.63803 2.62995 2.04915 2.63289 2.04660 2.62714 2.63036 2.04619 2.62103 2.04573 2.61856 2.04592 2.03797 2.63259 2.04555 2.63357 2.04766 2.04794 2.03940 2.11014 1.91086 2.25813 1.78785 1.79397 1.99535 2.03076 2.11069 2.10039 1.98796 2.04506 1.99500 2.11511 2.04825 2.01695 1.98631 1.87327 1.90221 1.92067 1.88954 1.88975 2.09017 2.10542 2.08759 2.10253 2.11713 2.06346 2.10354 2.09253 2.08677 2.10360 2.08187 2.09754 2.08126 2.07747 2.12429 2.10831 2.06345 2.11140 2.06689 2.12612 2.09012 2.06742 2.12636 2.08939 1.92490 2.14328 2.21495 2.07956 2.08980 2.11381 2.09422 2.09189 2.09708 2.07230 2.07357 2.13731 2.09650 2.08525 2.10144 2.00710 2.12355 2.15252 3.06507 0.01150 -1.69534 0.43424 2.47715 1.33883 -2.81478 -0.77187 -0.01322 3.11706 -3.05708 0.07321 -0.00648 3.12917 0.00855 -3.12116 -0.00110 -3.13665 2.67724 0.02831 -0.00907 -2.65800 -0.86534 -2.96851 1.25242 0.31048 -1.79269 2.42824 3.02404 0.92088 -1.14138 2.66242 -0.47571 1.47357 -1.66456 -1.24276 1.90229 -2.86185 0.26718 -1.66755 1.46148 0.98966 -2.16449 3.14092 -0.02891 -0.00410 3.10925 -3.13899 0.02201 0.00606 -3.11613 0.01494 3.13666 -3.11447 0.00724 -3.13808 -0.00247 -0.00877 3.12684 -0.00072 3.12955 -3.11417 0.01610 -0.00312 -3.13863 3.11890 -0.01662 3.12057 -0.01502 -0.00118 -3.13678 0.00432 -3.13941 -3.13113 0.00833 3.13952 0.00378 0.00900 -3.12674 -3.13761 -0.00187 -0.00196 3.13377 -0.00349 -3.14105 3.13201 -0.00554 0.00195 3.13947 -3.13750 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -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 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -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 -0.00001 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 -0.00001 -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 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0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00003 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00032 -0.00007 -0.00045 -0.00047 -0.00045 0.00003 0.00001 0.00003 0.00006 -0.00003 -0.00038 -0.00046 0.00006 0.00003 -0.00002 0.00007 -0.00002 0.00000 -0.00003 -0.00016 0.00007 -0.00005 0.00021 0.00024 0.00024 0.00027 0.00031 0.00031 0.00019 0.00022 0.00022 0.00008 0.00001 0.00001 -0.00006 0.00012 0.00005 0.00014 0.00017 0.00008 0.00011 0.00018 0.00021 -0.00004 -0.00004 0.00002 0.00002 0.00004 0.00004 -0.00002 -0.00002 -0.00005 -0.00001 -0.00008 -0.00004 0.00001 -0.00000 0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00005 0.00005 0.00001 0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00000 3.33244 2.56054 2.71209 2.71944 2.57157 2.73834 2.55593 2.49875 2.49477 2.57544 2.79394 2.88414 2.83127 2.81587 2.05430 2.05844 2.06613 2.64234 2.63619 2.63994 2.63804 2.62996 2.04914 2.63289 2.04660 2.62713 2.63035 2.04619 2.62101 2.04572 2.61856 2.04591 2.03797 2.63259 2.04554 2.63356 2.04766 2.04794 2.03940 2.11016 1.91084 2.25815 1.78786 1.79396 1.99539 2.03076 2.11064 2.10043 1.98794 2.04502 1.99496 2.11510 2.04823 2.01703 1.98627 1.87326 1.90226 1.92068 1.88953 1.88975 2.09019 2.10541 2.08758 2.10254 2.11714 2.06344 2.10355 2.09253 2.08676 2.10361 2.08186 2.09755 2.08125 2.07744 2.12433 2.10831 2.06347 2.11139 2.06688 2.12613 2.09012 2.06741 2.12637 2.08939 1.92492 2.14327 2.21493 2.07954 2.08982 2.11381 2.09423 2.09188 2.09706 2.07229 2.07356 2.13732 2.09650 2.08526 2.10143 2.00710 2.12355 2.15252 3.06540 0.01143 -1.69579 0.43377 2.47670 1.33885 -2.81477 -0.77184 -0.01317 3.11703 -3.05745 0.07275 -0.00642 3.12921 0.00853 -3.12109 -0.00113 -3.13665 2.67721 0.02815 -0.00899 -2.65805 -0.86513 -2.96826 1.25267 0.31075 -1.79238 2.42855 3.02423 0.92110 -1.14115 2.66250 -0.47570 1.47358 -1.66461 -1.24265 1.90234 -2.86171 0.26735 -1.66747 1.46159 0.98984 -2.16428 3.14088 -0.02896 -0.00408 3.10927 -3.13895 0.02205 0.00603 -3.11615 0.01489 3.13665 -3.11455 0.00721 -3.13806 -0.00247 -0.00873 3.12686 -0.00074 3.12954 -3.11418 0.01610 -0.00310 -3.13862 3.11890 -0.01661 3.12063 -0.01497 -0.00118 -3.13678 0.00429 -3.13943 -3.13113 0.00833 3.13952 0.00378 0.00900 -3.12674 -3.13761 -0.00187 -0.00196 3.13377 -0.00348 -3.14105 3.13204 -0.00553 0.00195 3.13948 -3.13751 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.000977 0.000235 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.203384e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7634 1.355 1.4352 1.439 1.3608 1.4491 1.3526 1.3223 1.3202 1.3629 1.4785 1.5262 1.4982 1.4901 1.0871 1.0893 1.0934 1.3983 1.395 1.397 1.396 1.3917 1.0844 1.3933 1.083 1.3902 1.3919 1.0828 1.387 1.0826 1.3857 1.0827 1.0784 1.3931 1.0825 1.3936 1.0836 1.0837 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 120.902 109.4844 129.3811 102.4363 102.7871 114.3252 116.3538 120.9336 120.3437 113.9015 117.1734 114.3054 121.1867 117.3562 115.5629 113.8072 107.3307 108.9887 110.0463 108.2625 108.2748 119.758 120.6315 119.6102 120.466 121.3026 118.2276 120.5242 119.8932 119.5629 120.5276 119.2826 120.1804 119.2475 119.0301 121.7128 120.7974 118.2271 120.9745 118.4241 121.8178 119.7549 118.4542 121.8317 119.7131 110.2887 122.8007 126.907 119.1501 119.7365 121.1126 119.9899 119.8564 120.1536 118.7339 118.8067 122.4586 120.1203 119.4758 120.4034 114.9985 121.6705 123.3301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 175.6157 0.6589 -97.1359 24.8801 141.9303 76.7092 -161.2748 -44.2247 -0.7577 178.5946 -175.1575 4.1948 -0.3712 179.2885 0.4898 -178.8293 -0.0632 -179.7166 153.3948 1.6221 -0.5194 -152.2921 -49.5805 -170.083 71.7586 17.7889 -102.7136 139.128 173.2649 52.7623 -65.3961 152.5454 -27.2562 84.4296 -95.3721 -71.2052 108.9932 -163.9722 15.3082 -95.5437 83.7367 56.7034 -124.0162 179.9614 -1.6567 -0.2349 178.147 -179.8509 1.261 0.3472 -178.5409 0.8562 179.7172 -178.446 0.4151 -179.7985 -0.1414 -0.5025 179.1546 -0.0415 179.3099 -178.4288 0.9226 -0.1786 -179.8301 178.6995 -0.952 178.7957 -0.8606 -0.0678 -179.7241 0.2474 -179.8748 -179.4003 0.4775 179.881 0.2163 0.5159 -179.1488 -179.7716 -0.1071 -0.1125 179.552 -0.2002 -179.9691 179.4512 -0.3176 0.112 179.8786 -179.7655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0413069624 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 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C17H13ClFN3O 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 0 316.65280319999977 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0.3133887 0.1912411 0.1495549 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= 610 610 610 610 610 MxSgAt= 36 MxSgA2= 36. 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= 592 RedAO= T EigKep= 1.16D-06 NBF= 592 NBsUse= 589 1.00D-06 EigRej= 9.02D-07 NBFU= 589 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= 611 611 611 611 611 MxSgAt= 36 MxSgA2= 36. 1 -1.14509161e+00 -1.01166528e-01 1.56278612e-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 17 9 8 7 7 7 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 0.007780810 0.003886165 0.011497172 -0.012793578 0.005162478 0.002040487 0.002300510 -0.000250728 -0.022814143 -0.008930246 0.006896877 -0.004480429 -0.002779514 -0.002591610 0.018731699 0.012608820 -0.004587359 -0.007669833 -0.002660480 0.008662378 0.008817975 0.003495709 -0.010451655 0.008252856 -0.003823159 0.006228962 0.002261145 0.000733313 0.000775336 -0.000049753 0.002528918 -0.000313255 -0.001416664 0.002954895 -0.001308144 0.004856577 0.001767608 -0.000254403 -0.005251748 -0.003190929 -0.002167048 -0.002886828 -0.000247769 0.001021449 -0.005614905 -0.001696098 0.000567647 0.005401214 -0.003030091 0.001244359 -0.004583490 -0.004911872 0.006248751 -0.014802016 -0.001884462 -0.002451505 0.004325938 -0.003019702 -0.001477264 -0.004122121 0.007347323 -0.003119844 -0.001123127 -0.004079563 -0.003282316 0.001133981 0.013936486 -0.008669053 0.007410916 -0.000498779 0.001365552 -0.000142463 -0.000203024 -0.000537569 0.000709843 -0.000134277 -0.000018932 -0.001293215 0.000847682 -0.000346322 0.000452736 0.001400532 -0.000930412 -0.000510049 0.001212657 0.001373396 -0.000528152 -0.001339607 0.000503996 0.000416679 -0.001414271 0.000602760 0.000053162 -0.000763755 0.000000992 0.000163386 0.000250075 -0.000052158 0.001220915 -0.000926441 -0.000452447 -0.001219287 -0.001203206 -0.001037558 0.000306197 0.000365487 -0.000241514 0.000455346 0.022814143 0.005326081 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1455.43233743118 -1455.43233947761 -0.000002046429 -1455.43233943018 0.000000047423 -1455.43233951803 -0.000000087848 -1455.43233952242 -0.000000004391 -1455.43233952263 -0.000000000211 -1455.43233952280 -0.000000000163 -1455.43233952272 0.000000000078 -1455.43233952276 -0.000000000041 -1455.43233952 9 1.450377629589e+03 -7.460055245919e+03 2.531443028434e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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) PT114869.900S Wed Jul 7 14:14:15 2021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl F O N N N 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 0.347178 -0.168509 -0.046705 0.048473 -0.047525 -0.137060 0.847899 -0.237100 -0.736544 0.482291 0.172800 -0.549417 -0.520657 -0.071837 -0.224262 0.121868 0.100897 0.067418 -0.395429 -0.381623 -0.481762 -0.094900 -0.071324 0.232341 0.191223 0.186944 0.138947 0.139408 0.135107 0.138006 0.135985 0.138357 0.145046 0.129154 0.132271 0.133041 -0.00000 -101.56515 -24.70070 -19.16483 -14.41215 -14.34719 -14.31289 -10.27637 -10.26835 -10.25655 -10.25233 -10.24711 -10.24664 -10.22529 -10.21180 -10.20738 -10.20393 -10.20253 -10.20046 -10.20012 -10.20005 -10.19736 -10.19619 -10.19419 -9.47994 -7.24440 -7.23486 -7.23441 -1.23952 -1.11143 -1.09093 -0.91926 -0.91039 -0.89012 -0.85766 -0.85227 -0.80113 -0.79154 -0.78033 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0.85112 0.85860 0.87425 0.87777 0.88028 0.88107 0.88860 0.89326 0.89679 0.90259 0.91202 0.91570 0.91968 0.92804 0.94157 0.94592 0.95248 0.96355 0.97448 0.97618 0.99018 0.99713 1.00263 1.00844 1.01276 1.01511 1.02400 1.03080 1.03829 1.04437 1.04795 1.06274 1.07178 1.08538 1.09213 1.09920 1.10924 1.11211 1.12067 1.13189 1.14804 1.15923 1.17359 1.18317 1.18758 1.21719 1.22779 1.23781 1.26363 1.27333 1.28847 1.29916 1.30173 1.31243 1.32594 1.33217 1.34907 1.36592 1.38182 1.38786 1.39257 1.40802 1.42067 1.43337 1.44004 1.46708 1.47011 1.48075 1.48316 1.49728 1.50134 1.51060 1.52542 1.53113 1.53483 1.54701 1.55356 1.55919 1.56417 1.57394 1.57884 1.59029 1.60086 1.61589 1.62441 1.62911 1.65111 1.65391 1.66485 1.66970 1.67143 1.68546 1.68685 1.69277 1.69883 1.71328 1.71908 1.72949 1.73534 1.74241 1.74745 1.75354 1.77095 1.77256 1.79114 1.79857 1.80863 1.82365 1.83851 1.85662 1.86640 1.87381 1.87882 1.89331 1.89902 1.90580 1.91372 1.92220 1.92764 1.93941 1.94452 1.94969 1.95657 1.96376 1.96800 1.97414 1.99445 2.00373 2.01146 2.01468 2.02891 2.03951 2.04446 2.06104 2.06963 2.07200 2.09352 2.09703 2.12882 2.15996 2.17509 2.19164 2.20938 2.22480 2.23679 2.27642 2.29123 2.29736 2.30203 2.30957 2.32269 2.33344 2.34215 2.35248 2.36576 2.38874 2.39187 2.40322 2.40545 2.41944 2.43905 2.43938 2.44908 2.46324 2.46557 2.51428 2.55369 2.55456 2.56389 2.58800 2.59134 2.61198 2.61703 2.62432 2.64077 2.65638 2.65862 2.67588 2.68442 2.68967 2.69857 2.70157 2.71113 2.72282 2.74029 2.74771 2.75166 2.76128 2.76571 2.77270 2.77806 2.78559 2.78865 2.80438 2.81045 2.81573 2.82601 2.83072 2.83492 2.84510 2.86079 2.86658 2.88203 2.89167 2.90218 2.91332 2.93091 2.93881 2.94201 2.95377 2.96567 2.98412 3.00913 3.03737 3.05916 3.08291 3.09393 3.11278 3.12433 3.14357 3.16423 3.16754 3.18742 3.20691 3.21613 3.22171 3.24473 3.28934 3.33240 3.34935 3.39104 3.39937 3.42151 3.49332 3.52624 3.53079 3.54213 3.56429 3.56649 3.59866 3.64084 3.66218 3.67772 3.69809 3.72878 3.77928 3.80084 3.80976 3.83080 3.84271 3.85531 3.88074 3.94395 3.95928 3.97418 3.97870 4.00451 4.02662 4.07391 4.11020 4.11512 4.14527 4.14867 4.17513 4.23731 4.27933 4.45958 4.60734 4.64441 4.81331 4.82999 4.83302 4.86670 5.10910 5.22728 5.43182 5.55043 5.63095 6.32699 6.43545 6.73062 9.83213 23.53524 23.62879 23.81461 23.85855 23.88982 23.91752 23.93203 23.93681 23.94658 23.95776 23.97619 24.04320 24.07027 24.08800 24.09620 24.16854 24.17606 25.98555 26.27781 26.79274 35.46995 35.53708 35.67832 49.95696 66.78934 215.83490 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 Cl F O N N N 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 0.363521 -0.175522 -0.069169 0.067168 -0.076409 -0.131613 0.864502 -0.323413 -0.671630 0.523299 0.077992 -0.581828 -0.484831 -0.004319 -0.210065 0.108017 0.100206 0.036873 -0.397577 -0.371538 -0.488159 -0.095398 -0.084079 0.236839 0.193661 0.190973 0.143558 0.143485 0.139087 0.140879 0.138740 0.145572 0.147801 0.131410 0.134650 0.137319 -0.00000 -1.12627380e+00 -4.18749683e-02 2.28948074e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8627 -0.1064 0.5819 2.9232 -160.4935 -132.7539 -136.1396 -8.9209 -6.6605 -2.4915 -17.3645 10.3751 6.9894 -8.9209 -6.6605 -2.4915 -66.1688 1.2458 -3.0805 -9.4595 47.7860 -18.5203 -34.3858 -11.1770 8.2418 -2.0129 -6335.3147 -3122.7692 -1212.4114 22.7674 -296.3284 -100.7418 -70.4213 20.4855 -9.1887 -1420.4865 -1112.7035 -709.4006 -59.5086 -16.9360 22.9458 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1455.4323395 8.175E-9 7.419E-6 -12.1573128,6.40632,5.7509928,7.9620609,4.1505695,-2.6363584 C01 [X(C17H13Cl1F1N3O1)] -1.1347624 0.0245697 -0.1854021 -0.000000629 -0.000002955 0.000001119 -0.000006507 0.000002842 0.000001325 -0.000004411 0.000014470 -0.000003441 -0.000003215 -0.000024810 -0.000012974 0.000012616 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.53,-1.6289,2.2927;-4.5748,2.7709,.326;.7934,.0385,-1.8044;3.0322,1.1724,-.313;3.6621,.7127,.8022;4.8999,.2863,-1.0458;.5885,.7579,-.5794;.8334,-.7002,-.5701;1.7023,1.7427,-.2348;-.7905,1.2952,-.3464;-.2727,-1.6668,-.3194;-1.2523,1.4785,.9606;-1.6213,1.6113,-1.4216;-.4969,-2.1691,.9648;-1.1189,-2.0835,-1.3484;-2.5301,1.9774,1.1955;-2.9022,2.1138,-1.2024;3.7855,.8977,-1.4023;-1.5246,-3.0673,1.229;-2.1514,-2.9837,-1.1016;-3.3287,2.2871,.1046;-2.3532,-3.4761,.1864;4.775,.1969,.3084;1.8258,-1.0382,-.2829;1.569,2.1173,.7793;1.637,2.5888,-.9243;-.6217,1.2061,1.7997;-1.2671,1.4449,-2.4314;-.9538,-1.6835,-2.341;-2.9128,2.1172,2.1984;-3.5654,2.3635,-2.0209;3.477,1.1494,-2.4045;-1.6723,-3.4327,2.2371;-2.798,-3.2985,-1.9121;-3.1563,-4.1758,.3866;5.522,-.2527,.9444; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization epoxiconazole_RR CONF6 gas EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] 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 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.53,-1.6289,2.2927;-4.5748,2.7709,.326;.7934,.0386,-1.8044;3.0322,1.1724,-.313;3.6621,.7127,.8022;4.8999,.2863,-1.0458;.5885,.7579,-.5794;.8334,-.7002,-.5701;1.7023,1.7427,-.2348;-.7905,1.2952,-.3464;-.2727,-1.6668,-.3194;-1.2523,1.4785,.9606;-1.6213,1.6113,-1.4216;-.4969,-2.1691,.9648;-1.1189,-2.0835,-1.3484;-2.5301,1.9774,1.1955;-2.9022,2.1138,-1.2024;3.7855,.8977,-1.4023;-1.5246,-3.0673,1.229;-2.1514,-2.9837,-1.1016;-3.3287,2.2871,.1046;-2.3532,-3.4761,.1864;4.7751,.1969,.3084;1.8258,-1.0382,-.2829;1.569,2.1173,.7793;1.637,2.5888,-.9243;-.6217,1.2061,1.7997;-1.2671,1.4449,-2.4314;-.9538,-1.6835,-2.341;-2.9128,2.1172,2.1984;-3.5654,2.3635,-2.0209;3.477,1.1494,-2.4045;-1.6723,-3.4327,2.2371;-2.798,-3.2985,-1.9121;-3.1563,-4.1758,.3866;5.522,-.2527,.9444; Optimization epoxiconazole_RR CONF6 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 35 19 16 14 14 14 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 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 2 2 2 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 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RR/gas/CONF6/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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7634 1.355 1.4352 1.439 1.3608 1.4491 1.3526 1.3223 1.3202 1.3629 1.4785 1.5262 1.4982 1.4901 1.0871 1.0893 1.0934 1.3983 1.395 1.397 1.396 1.3917 1.0844 1.3933 1.083 1.3902 1.3919 1.0828 1.387 1.0826 1.3857 1.0827 1.0784 1.3931 1.0825 1.3936 1.0836 1.0837 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 120.902 109.4844 129.3811 102.4363 102.7871 114.3252 116.3538 120.9336 120.3437 113.9015 117.1734 114.3054 121.1867 117.3562 115.5629 113.8072 107.3307 108.9887 110.0463 108.2625 108.2748 119.758 120.6315 119.6102 120.466 121.3026 118.2276 120.5242 119.8932 119.5629 120.5276 119.2826 120.1804 119.2475 119.0301 121.7128 120.7974 118.2271 120.9745 118.4241 121.8178 119.7549 118.4542 121.8317 119.7131 110.2887 122.8007 126.907 119.1501 119.7365 121.1126 119.9899 119.8564 120.1536 118.7339 118.8067 122.4586 120.1203 119.4758 120.4034 114.9985 121.6705 123.3301 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 35 175.6157 0.6589 -97.1359 24.8801 141.9303 76.7092 -161.2748 -44.2247 -0.7577 178.5946 -175.1575 4.1948 -0.3712 179.2885 0.4898 -178.8293 -0.0632 -179.7166 153.3948 1.6221 -0.5194 -152.2921 -49.5805 -170.083 71.7586 17.7889 -102.7136 139.128 173.2649 52.7623 -65.3961 152.5454 -27.2562 84.4296 -95.3721 -71.2052 108.9932 -163.9722 15.3082 -95.5437 83.7367 56.7034 -124.0162 179.9614 -1.6567 -0.2349 178.147 -179.8509 1.261 0.3472 -178.5409 0.8562 179.7172 -178.446 0.4151 -179.7985 -0.1414 -0.5025 179.1546 -0.0415 179.3099 -178.4288 0.9226 -0.1786 -179.8301 178.6995 -0.952 178.7957 -0.8606 -0.0678 -179.7241 0.2474 -179.8748 -179.4003 0.4775 179.881 0.2163 0.5159 -179.1488 -179.7716 -0.1071 -0.1125 179.552 -0.2002 -179.9691 179.4512 -0.3176 0.112 179.8786 -179.7655 0.0012 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00178 0.00215 0.00399 0.00642 0.00738 0.01493 0.01529 0.01726 0.01744 0.01757 0.01759 0.01989 0.02083 0.02226 0.02255 0.02377 0.02420 0.02488 0.02518 0.02683 0.02719 0.02801 0.02937 0.03063 0.03338 0.03495 0.03696 0.03821 0.04250 0.04620 0.05796 0.07242 0.08506 0.09201 0.10420 0.10797 0.10902 0.11030 0.11078 0.11569 0.11588 0.11772 0.11818 0.12198 0.12314 0.12495 0.13098 0.13719 0.15648 0.16954 0.17510 0.18563 0.18753 0.18839 0.19326 0.19376 0.19479 0.21192 0.21673 0.22027 0.22974 0.23364 0.24756 0.25140 0.25811 0.27571 0.29363 0.29767 0.30680 0.31927 0.32305 0.33347 0.34164 0.34742 0.35237 0.35567 0.35662 0.35794 0.35874 0.35937 0.36056 0.36102 0.36142 0.36544 0.36960 0.37187 0.37259 0.38554 0.41202 0.41210 0.41831 0.42725 0.43839 0.45787 0.46467 0.46897 0.47007 0.47080 0.50691 0.50968 0.51425 0.60069 Angle between quadratic step and forces= 73.27 degrees. 1 2 0.00029603 0.00000006 0.00000004 0.00000001 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 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 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 3.33242 2.56052 2.71214 2.71936 2.57159 2.73835 2.55598 2.49878 2.49478 2.57548 2.79397 2.88416 2.83124 2.81590 2.05430 2.05844 2.06614 2.64235 2.63619 2.63994 2.63803 2.62995 2.04915 2.63289 2.04660 2.62714 2.63036 2.04619 2.62103 2.04573 2.61856 2.04592 2.03797 2.63259 2.04555 2.63357 2.04766 2.04794 2.03940 2.11014 1.91086 2.25813 1.78785 1.79397 1.99535 2.03076 2.11069 2.10039 1.98796 2.04506 1.99500 2.11511 2.04825 2.01695 1.98631 1.87327 1.90221 1.92067 1.88954 1.88975 2.09017 2.10542 2.08759 2.10253 2.11713 2.06346 2.10354 2.09253 2.08677 2.10360 2.08187 2.09754 2.08126 2.07747 2.12429 2.10831 2.06345 2.11140 2.06689 2.12612 2.09012 2.06742 2.12636 2.08939 1.92490 2.14328 2.21495 2.07956 2.08980 2.11381 2.09422 2.09189 2.09708 2.07230 2.07357 2.13731 2.09650 2.08525 2.10144 2.00710 2.12355 2.15252 3.06507 0.01150 -1.69534 0.43424 2.47715 1.33883 -2.81478 -0.77187 -0.01322 3.11706 -3.05708 0.07321 -0.00648 3.12917 0.00855 -3.12116 -0.00110 -3.13665 2.67724 0.02831 -0.00907 -2.65800 -0.86534 -2.96851 1.25242 0.31048 -1.79269 2.42824 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0.3133887 0.1912411 0.1495549 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= 592 RedAO= T EigKep= 1.16D-06 NBF= 592 NBsUse= 589 1.00D-06 EigRej= 9.02D-07 NBFU= 589 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= 611 611 611 611 611 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.43233952284 -1455.43233952273 0.000000000109 -1455.43233952 2 1.450377629604e+03 -7.460055245701e+03 2.531443028201e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11114 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 108 IRICut= 270 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.32% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.28D-14 1.00D-09 XBig12= 2.64D+02 5.07D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.28D-14 1.00D-09 XBig12= 7.58D+01 1.06D+00. 108 vectors produced by pass 2 Test12= 4.28D-14 1.00D-09 XBig12= 7.04D-01 7.75D-02. 108 vectors produced by pass 3 Test12= 4.28D-14 1.00D-09 XBig12= 3.14D-03 4.38D-03. 108 vectors produced by pass 4 Test12= 4.28D-14 1.00D-09 XBig12= 9.70D-06 2.83D-04. 107 vectors produced by pass 5 Test12= 4.28D-14 1.00D-09 XBig12= 1.62D-08 1.18D-05. 50 vectors produced by pass 6 Test12= 4.28D-14 1.00D-09 XBig12= 1.92D-11 4.12D-07. 3 vectors produced by pass 7 Test12= 4.28D-14 1.00D-09 XBig12= 2.34D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 700 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.897 0.313 195.637 -8.749 -10.613 210.759 371.625 3.834 286.528 -13.192 -32.885 391.643 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT116695.600S Wed Jul 7 16:16:03 2021 -101.56515 -24.70070 -19.16483 -14.41215 -14.34719 -14.31289 -10.27637 -10.26835 -10.25655 -10.25233 -10.24711 -10.24664 -10.22529 -10.21180 -10.20738 -10.20393 -10.20253 -10.20046 -10.20012 -10.20005 -10.19736 -10.19619 -10.19419 -9.47994 -7.24440 -7.23486 -7.23441 -1.23952 -1.11143 -1.09093 -0.91926 -0.91039 -0.89012 -0.85766 -0.85227 -0.80113 -0.79154 -0.78033 -0.75446 -0.75377 -0.69742 -0.66932 -0.64848 -0.63936 -0.62623 -0.62159 -0.61240 -0.59183 -0.56569 -0.55530 -0.55072 -0.52515 -0.51708 -0.51063 -0.49319 -0.48269 -0.48001 -0.47792 -0.46915 -0.46529 -0.45454 -0.45111 -0.44611 -0.44297 -0.43205 -0.42294 -0.41461 -0.41126 -0.40345 -0.38510 -0.37817 -0.37744 -0.37066 -0.34926 -0.34335 -0.34109 -0.32931 -0.31650 -0.29725 -0.28883 -0.28460 -0.28098 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2.64077 2.65638 2.65862 2.67588 2.68442 2.68967 2.69857 2.70157 2.71113 2.72282 2.74029 2.74771 2.75166 2.76128 2.76571 2.77270 2.77806 2.78559 2.78865 2.80438 2.81045 2.81573 2.82601 2.83072 2.83492 2.84510 2.86079 2.86658 2.88203 2.89167 2.90218 2.91332 2.93091 2.93881 2.94201 2.95377 2.96567 2.98412 3.00913 3.03737 3.05916 3.08291 3.09393 3.11278 3.12433 3.14357 3.16423 3.16754 3.18742 3.20691 3.21613 3.22171 3.24473 3.28934 3.33240 3.34935 3.39104 3.39937 3.42151 3.49332 3.52624 3.53079 3.54213 3.56429 3.56649 3.59866 3.64084 3.66218 3.67772 3.69809 3.72878 3.77928 3.80084 3.80976 3.83080 3.84271 3.85531 3.88074 3.94395 3.95928 3.97418 3.97870 4.00451 4.02662 4.07391 4.11020 4.11512 4.14527 4.14867 4.17513 4.23731 4.27933 4.45958 4.60734 4.64441 4.81331 4.82999 4.83302 4.86670 5.10910 5.22728 5.43182 5.55043 5.63095 6.32699 6.43545 6.73062 9.83213 23.53524 23.62879 23.81461 23.85855 23.88982 23.91752 23.93203 23.93681 23.94658 23.95776 23.97619 24.04320 24.07027 24.08800 24.09620 24.16854 24.17606 25.98555 26.27781 26.79274 35.46995 35.53708 35.67832 49.95696 66.78934 215.83490 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 Cl F O N N N 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 0.363521 -0.175522 -0.069169 0.067168 -0.076409 -0.131613 0.864502 -0.323413 -0.671630 0.523299 0.077992 -0.581828 -0.484831 -0.004319 -0.210065 0.108017 0.100206 0.036873 -0.397577 -0.371538 -0.488159 -0.095398 -0.084079 0.236839 0.193661 0.190973 0.143558 0.143485 0.139087 0.140879 0.138740 0.145572 0.147801 0.131410 0.134650 0.137319 -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 Cl F O N N N C C C C C C C C C C C C C C C C C 0.363521 -0.175522 -0.069169 0.067168 -0.076409 -0.131613 0.864502 -0.086575 -0.286996 0.523299 0.077992 -0.438270 -0.341346 -0.004319 -0.070978 0.248895 0.238946 0.182445 -0.249776 -0.240128 -0.488159 0.039252 0.053239 -0.00000 -1.12627367e+00 -4.18749080e-02 2.28948249e-01 2.53897394e+02 3.13346664e-01 1.95637113e+02 -8.74936718e+00 -1.06132188e+01 2.10759441e+02 0.0014 0.0020 0.0026 2.5287 3.2921 4.8374 24.3732 29.1324 34.0302 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3725 29.1312 34.0298 46.3186 50.3477 56.6609 85.0795 96.7789 146.4007 170.1025 181.2735 213.2551 243.9600 262.4566 321.6786 335.1265 362.5714 391.5343 414.8733 424.2450 426.2542 453.6349 473.7434 507.0717 536.8123 556.4745 588.8483 633.9498 647.9795 652.6129 683.2482 692.6972 706.7506 731.8305 740.6592 763.6829 776.2505 806.0197 833.2473 836.1956 856.3523 858.6385 880.9318 891.7320 902.2951 936.3771 963.8079 966.7502 972.4586 983.1177 999.9109 1002.9579 1027.0741 1033.3631 1046.3915 1052.2828 1072.7147 1105.2804 1124.3017 1151.4101 1160.3463 1181.0257 1193.0130 1197.8073 1227.6115 1235.4445 1241.9387 1259.0142 1299.6068 1306.8387 1318.0492 1321.8780 1329.4124 1337.2153 1351.4260 1390.2956 1396.9406 1436.0223 1446.4190 1456.4706 1470.7342 1473.4763 1507.6477 1539.0264 1542.3296 1610.1943 1632.7148 1636.9330 1648.2981 3058.3219 3130.2207 3131.0723 3171.1198 3173.5993 3185.0141 3187.4508 3197.4336 3201.8461 3201.8619 3203.0744 3247.2935 3258.0111 6.9549 6.9316 6.9167 5.1388 5.2850 7.1180 5.7942 6.4823 5.4526 5.9075 6.7628 6.6856 7.9146 7.3947 6.5797 7.0684 2.3035 6.8209 5.4545 3.6878 5.8798 3.7169 6.3161 4.2668 2.9668 5.1589 4.1598 5.5532 6.4491 4.4821 3.8002 3.9021 5.6653 4.2522 4.8754 1.3434 3.9680 3.9365 1.3049 4.5643 1.4905 1.7180 1.4667 3.5233 1.4018 5.3589 1.3925 1.3854 5.5197 1.3505 2.0911 1.8221 4.5914 2.7388 3.0834 4.3435 2.3665 1.5548 1.3031 1.6558 2.0097 1.2479 1.1393 1.7520 1.6313 2.4748 3.0105 2.7930 1.6827 2.8886 4.3331 1.3063 9.2140 1.9517 2.4213 3.2174 1.5890 3.0748 2.7404 2.7191 2.1369 1.3474 2.6602 3.8325 2.8189 5.7775 7.2794 6.2331 5.8526 1.0657 1.0989 1.0878 1.0866 1.0899 1.0909 1.0887 1.0932 1.0961 1.0947 1.0954 1.0970 1.1002 0.0024 0.0035 0.0047 0.0065 0.0079 0.0135 0.0247 0.0358 0.0689 0.1007 0.1309 0.1791 0.2775 0.3001 0.4011 0.4677 0.1784 0.6161 0.5531 0.3911 0.6294 0.4506 0.8352 0.6464 0.5037 0.9412 0.8498 1.3149 1.5954 1.1247 1.0452 1.1031 1.6673 1.3418 1.5758 0.4616 1.4087 1.5068 0.5338 1.8804 0.6440 0.7463 0.6706 1.6507 0.6724 2.7684 0.7621 0.7629 3.0754 0.7691 1.2318 1.0799 2.8537 1.7231 1.9891 2.8337 1.6045 1.1191 0.9705 1.2934 1.5942 1.0255 0.9554 1.4810 1.4484 2.2255 2.7358 2.6084 1.6745 2.9066 4.4352 1.3449 9.5944 2.0562 2.6054 3.6641 1.8269 3.7358 3.3780 3.3985 2.7233 1.7236 3.5626 5.3484 3.9508 8.8257 11.4332 9.8405 9.3685 5.8728 6.3439 6.2831 6.4378 6.4676 6.5200 6.5170 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RR/gas/CONF6/op #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 epoxiconazole_RR CONF6 gas Redundant internal coordinates found in file. 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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 615 A 592 A 592 949 615 85 85 2022.8433677617 36 36 36 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 -0.0411193878 0.000000 7.020367 0.000000 4.431197 6.389156 0.000000 4.571432 7.799342 2.919296 0.000000 4.185021 8.503508 3.934250 1.360827 0.000000 5.823207 9.890686 4.183414 2.193319 2.264744 0.000000 3.734852 5.615296 1.435203 2.492926 3.370193 4.362185 0.000000 3.024885 6.488435 1.439024 2.899617 3.446906 4.211497 1.478506 0.000000 4.373843 6.385468 2.488723 1.449074 2.444816 3.606007 1.526229 2.614437 0.000000 4.154423 4.117100 2.492703 3.824831 4.635138 5.821375 1.498230 2.582400 2.535154 0.000000 2.732870 6.214364 2.499951 4.356989 4.733085 5.576577 2.586135 1.490108 3.941120 3.007088 0.000000 3.821873 3.621111 3.728702 4.480219 4.976193 6.580014 2.505883 3.382248 3.198231 1.398272 3.534245 0.000000 5.377969 3.622422 2.906975 4.803800 5.802323 6.665079 2.514072 3.477532 3.531592 1.395009 3.712055 2.414288 0.000000 1.763439 6.437442 3.769141 5.025232 5.062430 6.260784 3.482739 2.506581 4.645182 3.715747 1.396996 3.724938 4.609743 0.000000 4.022861 6.189687 2.892704 5.376341 5.941545 6.475685 3.402911 2.516094 4.882558 3.539461 1.395983 4.247043 3.729476 2.396903 0.000000 4.855229 2.359368 4.878856 5.819129 6.332234 7.942799 3.789837 4.647500 4.473731 2.422552 4.546500 1.391707 2.794433 4.623834 4.995345 0.000000 6.164668 2.359124 4.280869 6.074024 7.005077 8.014802 3.796200 4.719369 4.719671 2.421110 4.689011 2.793657 1.393266 5.368852 4.562725 2.430395 0.000000 5.534816 8.740135 3.138872 1.352566 2.215661 1.320181 3.304150 3.458423 2.533053 4.713021 4.921129 5.594586 5.453687 5.774646 5.739625 6.913764 6.800244 0.000000 2.724294 6.648600 4.921407 6.412272 6.432097 7.595786 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5.717408 7.051959 6.562660 1.078445 7.483175 7.103447 7.342122 7.880333 3.154719 3.465973 3.835848 2.765618 5.871800 4.753370 5.259291 7.934279 7.156537 0.000000 2.847296 7.110701 5.870507 7.059960 6.906459 8.234286 5.532185 4.650319 6.654618 5.459468 3.407822 5.091734 6.231408 2.144128 3.870780 5.575822 6.641271 7.860335 1.082457 3.402663 6.325145 2.161219 7.646097 4.931658 6.590481 7.563364 4.776408 6.763936 4.953316 5.686953 7.437078 8.309955 0.000000 5.616389 6.708470 4.903601 7.519159 8.074038 8.535821 5.449599 4.662514 6.962752 5.252019 3.402459 5.784591 5.072548 3.853214 2.147861 6.128897 5.459575 7.823679 3.397318 1.083577 5.962136 2.152543 8.631354 5.398462 7.459572 7.436739 6.229428 5.011269 2.488669 6.799914 5.714726 7.707205 4.301356 0.000000 4.869176 7.090323 6.177430 8.209173 8.400024 9.320162 6.268758 5.377017 7.682521 6.005528 3.887010 5.993812 6.254248 3.381364 3.396894 6.237612 6.492157 8.782265 2.144986 2.155306 6.471321 1.083725 9.057221 5.925739 7.879464 8.393662 6.114441 6.565234 4.301450 6.553117 6.980333 8.952518 2.485750 2.486387 0.000000 5.350877 10.557989 5.477321 3.132344 2.100388 2.153708 5.261517 4.947488 4.467953 6.626527 6.097143 6.992035 7.752398 6.316681 7.260241 8.359010 9.009798 3.137842 7.593252 8.398013 9.246149 8.543117 1.079204 3.973042 4.612055 5.163320 6.372243 7.769894 7.401128 8.850732 9.910549 4.166968 7.971324 9.309122 9.540181 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4762,2.0738,-1.9319;-4.6634,-2.5455,-.6943;.8635,-.4235,1.708;3.0054,-1.2596,-.0907;3.6009,-.5871,-1.113;4.9263,-.5826,.7233;.5876,-.8649,.3705;.8727,.5577,.6554;1.658,-1.7757,-.2244;-.8145,-1.3153,.0948;-.2153,1.5758,.6647;-1.3354,-1.2106,-1.1986;-1.6082,-1.8351,1.1175;-.4788,2.3413,-.4738;-1.0058,1.7823,1.7966;-2.6354,-1.6249,-1.4728;-2.9107,-2.2562,.858;3.811,-1.2344,.9955;-1.491,3.294,-.4957;-2.0221,2.7334,1.7924;-3.3961,-2.1424,-.4349;-2.2636,3.4896,.6469;4.7475,-.2078,-.5747;1.8614,.93,.3993;1.472,-1.9258,-1.2871;1.5978,-2.7466,.2748;-.733,-.7795,-1.9905;-1.2076,-1.8917,2.1221;-.8106,1.1792,2.6745;-3.0634,-1.5433,-2.4638;-3.5459,-2.6602,1.6361;3.5376,-1.6856,1.9361;-1.6704,3.8662,-1.3969;-2.6252,2.8824,2.6802;-3.0544,4.2306,.6356;5.4796,.3517,-1.1366; 0.3133887 0.1912411 0.1495549 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= 592 RedAO= T EigKep= 1.16D-06 NBF= 592 NBsUse= 589 1.00D-06 EigRej= 9.02D-07 NBFU= 589 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= 611 611 611 611 611 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.43233952265 -1455.43233952270 -0.000000000049 -1455.43233952 2 1.450377629678e+03 -7.460055247158e+03 2.531443029583e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl F O N N N 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 0.363521 -0.175522 -0.069169 0.067168 -0.076409 -0.131613 0.864502 -0.323413 -0.671630 0.523299 0.077992 -0.581828 -0.484831 -0.004319 -0.210065 0.108017 0.100206 0.036873 -0.397577 -0.371538 -0.488159 -0.095398 -0.084079 0.236839 0.193661 0.190973 0.143558 0.143485 0.139087 0.140879 0.138740 0.145572 0.147801 0.131410 0.134650 0.137319 -0.00000 -2.8627 -0.1064 0.5819 2.9232 -160.4935 -132.7539 -136.1396 -8.9209 -6.6605 -2.4915 -17.3645 10.3751 6.9894 -8.9209 -6.6605 -2.4915 -66.1688 1.2458 -3.0805 -9.4595 47.7860 -18.5203 -34.3858 -11.1770 8.2418 -2.0129 -6335.3147 -3122.7692 -1212.4114 22.7674 -296.3284 -100.7418 -70.4213 20.4855 -9.1888 -1420.4866 -1112.7036 -709.4006 -59.5086 -16.9360 22.9458 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO PAULAPLA 2021-07-07T00:00:00.000 0 Wavefunction epoxiconazole_RR CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.4323395 RMSD=7.138e-10 Dipole=-1.1347623,0.0245696,-0.1854023 Quadrupole=-12.1573138,6.4063202,5.7509936,7.9620629,4.1505698,-2.6363584 PG=C01 [X(C17H13Cl1F1N3O1)] 0 0.5300080705 -1.6288970707 2.2926899811 0 -4.5747979712 2.7709345298 0.3259697817 0 0.7933590306 0.0385498256 -1.8043546618 0 3.0321929576 1.1724466948 -0.3129827591 0 3.6620939173 0.7126723055 0.8022223416 0 4.8999488216 0.286341166 -1.0457550442 0 0.5884670748 0.7578565046 -0.5794357954 0 0.8333561479 -0.7001978472 -0.570076095 0 1.7023378043 1.7427050208 -0.2348473372 0 -0.7905198834 1.2952442614 -0.3464066317 0 -0.2726563168 -1.6667934971 -0.3193731275 0 -1.2522645459 1.4784914349 0.9606421242 0 -1.62129454 1.6112657482 -1.4215785729 0 -0.4969218266 -2.1690561886 0.9647745057 0 -1.1189175907 -2.0834949238 -1.3484360929 0 -2.5300849517 1.9773721149 1.1954660362 0 -2.9021635483 2.1137857034 -1.2024010323 0 3.7854710179 0.8976736199 -1.4022517005 0 -1.5245942999 -3.0672751441 1.2289911303 0 -2.1514439188 -2.9837232022 -1.1015763425 0 -3.328679806 2.2870919192 0.1045666496 0 -2.3532472671 -3.4761420149 0.1864428178 0 4.775049605 0.1969367333 0.3084446712 0 1.8258412106 -1.0382068363 -0.2828764322 0 1.5689935768 2.1173270031 0.779258082 0 1.6369955454 2.5887941938 -0.9242568528 0 -0.6217109036 1.2061456885 1.7997299278 0 -1.2671304283 1.4449048721 -2.4314363886 0 -0.9537548373 -1.6834575562 -2.3409802306 0 -2.9128060084 2.1171699524 2.1984124267 0 -3.5653896805 2.36346921 -2.0208913164 0 3.4769663531 1.1493526824 -2.4045124585 0 -1.6723255653 -3.4327080432 2.2371322013 0 -2.7980274626 -3.2984584412 -1.912137584 0 -3.156310255 -4.175783932 0.3865693485 0 5.5220322082 -0.252747486 0.9444346173 Gaussian 16 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.53,-1.6289,2.2927;-4.5748,2.7709,.326;.7934,.0386,-1.8044;3.0322,1.1724,-.313;3.6621,.7127,.8022;4.8999,.2863,-1.0458;.5885,.7579,-.5794;.8334,-.7002,-.5701;1.7023,1.7427,-.2348;-.7905,1.2952,-.3464;-.2727,-1.6668,-.3194;-1.2523,1.4785,.9606;-1.6213,1.6113,-1.4216;-.4969,-2.1691,.9648;-1.1189,-2.0835,-1.3484;-2.5301,1.9774,1.1955;-2.9022,2.1138,-1.2024;3.7855,.8977,-1.4023;-1.5246,-3.0673,1.229;-2.1514,-2.9837,-1.1016;-3.3287,2.2871,.1046;-2.3532,-3.4761,.1864;4.7751,.1969,.3084;1.8258,-1.0382,-.2829;1.569,2.1173,.7793;1.637,2.5888,-.9243;-.6217,1.2061,1.7997;-1.2671,1.4449,-2.4314;-.9538,-1.6835,-2.341;-2.9128,2.1172,2.1984;-3.5654,2.3635,-2.0209;3.477,1.1494,-2.4045;-1.6723,-3.4327,2.2371;-2.798,-3.2985,-1.9121;-3.1563,-4.1758,.3866;5.522,-.2527,.9444; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RR/gas/CONF6/op #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 epoxiconazole_RR CONF6 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 35 19 16 14 14 14 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 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 2 2 2 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 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2022.8433677617 36 36 36 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 -0.0411193878 0.000000 7.020367 0.000000 4.431197 6.389156 0.000000 4.571432 7.799342 2.919296 0.000000 4.185021 8.503508 3.934250 1.360827 0.000000 5.823207 9.890686 4.183414 2.193319 2.264744 0.000000 3.734852 5.615296 1.435203 2.492926 3.370193 4.362185 0.000000 3.024885 6.488435 1.439024 2.899617 3.446906 4.211497 1.478506 0.000000 4.373843 6.385468 2.488723 1.449074 2.444816 3.606007 1.526229 2.614437 0.000000 4.154423 4.117100 2.492703 3.824831 4.635138 5.821375 1.498230 2.582400 2.535154 0.000000 2.732870 6.214364 2.499951 4.356989 4.733085 5.576577 2.586135 1.490108 3.941120 3.007088 0.000000 3.821873 3.621111 3.728702 4.480219 4.976193 6.580014 2.505883 3.382248 3.198231 1.398272 3.534245 0.000000 5.377969 3.622422 2.906975 4.803800 5.802323 6.665079 2.514072 3.477532 3.531592 1.395009 3.712055 2.414288 0.000000 1.763439 6.437442 3.769141 5.025232 5.062430 6.260784 3.482739 2.506581 4.645182 3.715747 1.396996 3.724938 4.609743 0.000000 4.022861 6.189687 2.892704 5.376341 5.941545 6.475685 3.402911 2.516094 4.882558 3.539461 1.395983 4.247043 3.729476 2.396903 0.000000 4.855229 2.359368 4.878856 5.819129 6.332234 7.942799 3.789837 4.647500 4.473731 2.422552 4.546500 1.391707 2.794433 4.623834 4.995345 0.000000 6.164668 2.359124 4.280869 6.074024 7.005077 8.014802 3.796200 4.719369 4.719671 2.421110 4.689011 2.793657 1.393266 5.368852 4.562725 2.430395 0.000000 5.534816 8.740135 3.138872 1.352566 2.215661 1.320181 3.304150 3.458423 2.533053 4.713021 4.921129 5.594586 5.453687 5.774646 5.739625 6.913764 6.800244 0.000000 2.724294 6.648600 4.921407 6.412272 6.432097 7.595786 4.729384 3.794684 5.974263 4.695990 2.434364 4.561816 5.378068 1.390222 2.788463 5.143987 5.886659 7.130291 0.000000 4.532856 6.405202 4.277838 6.690719 7.147378 7.772939 4.666815 3.795525 6.159706 4.553236 2.424044 4.997262 4.636527 2.769645 1.391927 5.480168 5.153479 7.099479 2.414843 0.000000 5.917121 1.354966 5.068641 6.471281 7.199753 8.546144 4.260336 5.167358 5.071755 2.762136 5.015198 2.387090 2.387682 5.349399 5.108453 1.386990 1.385682 7.403521 5.760929 5.533729 0.000000 4.020168 6.631796 5.120299 7.131744 7.355928 8.263380 5.212197 4.293324 6.622811 5.048977 2.803293 5.134193 5.385462 2.400045 2.412237 5.548893 5.785973 7.703121 1.393106 1.393626 5.845771 0.000000 5.029043 9.697702 4.510307 2.091732 1.322297 1.362883 4.316299 4.136858 3.482258 5.710576 5.417285 6.196472 6.775435 5.815701 6.533335 7.571113 8.055841 2.096850 7.154579 7.751198 8.371424 8.019913 0.000000 2.943067 7.473181 2.130803 2.518567 2.759500 3.433154 2.201110 1.087088 2.784067 3.506334 2.190923 4.165915 4.494340 2.868916 3.301462 5.500301 5.756267 2.973345 4.198605 4.502677 6.146284 4.860923 3.251626 0.000000 4.171830 6.195066 3.405580 2.055904 2.520843 4.216449 2.157694 3.209410 1.089281 2.740483 4.349509 2.898363 3.908672 4.761880 5.422071 4.122531 4.890627 3.340556 6.054143 6.587861 4.946841 6.857281 3.766744 3.339385 0.000000 5.418772 6.338976 2.826666 2.079969 3.256008 3.995362 2.137907 3.404225 1.093354 2.810696 4.703475 3.624009 3.437927 5.546096 5.441073 4.715042 4.572413 2.775665 6.828122 6.740673 5.080102 7.344327 4.133754 3.688112 1.768861 0.000000 3.099505 4.499714 4.044147 4.220865 4.426005 6.279455 2.706644 3.371550 3.135060 2.154608 3.586951 1.084361 3.397075 3.479182 4.580382 2.145185 3.877765 5.456289 4.404891 5.320964 3.371899 5.246402 5.689241 3.919806 2.582789 3.799155 0.000000 5.915686 4.505808 2.572291 4.800652 5.940536 6.426138 2.710200 3.532446 3.705594 2.144039 3.890046 3.392277 1.083015 5.018783 3.693841 3.877241 2.152037 5.185312 5.815908 4.707790 3.374993 5.678877 6.750727 4.510945 4.336394 3.466125 4.286763 0.000000 4.865740 6.329786 2.511112 5.306293 6.076777 6.310591 3.382529 2.701234 4.819669 3.588542 2.133323 4.581238 3.485127 3.372316 1.082798 5.328503 4.417207 5.477564 3.871112 2.158998 5.233186 3.400024 6.585935 3.518280 5.526854 5.193383 5.060192 3.145320 0.000000 5.088701 2.587599 5.837676 6.522470 6.866678 8.655385 4.671519 5.443879 5.230729 3.414054 5.256236 2.167345 3.876632 5.072484 5.783058 1.082553 3.400832 7.701874 5.453933 6.122802 2.141498 5.970449 8.146312 6.210312 4.701120 5.538428 2.497605 4.959404 6.236083 0.000000 7.163676 2.587023 4.944778 6.918351 7.932945 8.770821 4.680845 5.553367 5.596807 3.412463 5.475425 3.875987 2.168984 6.234860 5.119855 3.400865 1.082653 7.521065 6.649779 5.606857 2.139962 6.359455 8.926511 6.607380 5.853487 5.321484 4.960019 2.508845 4.827081 4.276570 0.000000 6.202173 8.655401 2.965775 2.138423 3.241622 2.148462 3.439128 3.711424 2.865104 4.740097 5.132071 5.813624 5.212656 6.177032 5.717408 7.051959 6.562660 1.078445 7.483175 7.103447 7.342122 7.880333 3.154719 3.465973 3.835848 2.765618 5.871800 4.753370 5.259291 7.934279 7.156537 0.000000 2.847296 7.110701 5.870507 7.059960 6.906459 8.234286 5.532185 4.650319 6.654618 5.459468 3.407822 5.091734 6.231408 2.144128 3.870780 5.575822 6.641271 7.860335 1.082457 3.402663 6.325145 2.161219 7.646097 4.931658 6.590481 7.563364 4.776408 6.763936 4.953316 5.686953 7.437078 8.309955 0.000000 5.616389 6.708470 4.903601 7.519159 8.074038 8.535821 5.449599 4.662514 6.962752 5.252019 3.402459 5.784591 5.072548 3.853214 2.147861 6.128897 5.459575 7.823679 3.397318 1.083577 5.962136 2.152543 8.631354 5.398462 7.459572 7.436739 6.229428 5.011269 2.488669 6.799914 5.714726 7.707205 4.301356 0.000000 4.869176 7.090323 6.177430 8.209173 8.400024 9.320162 6.268758 5.377017 7.682521 6.005528 3.887010 5.993812 6.254248 3.381364 3.396894 6.237612 6.492157 8.782265 2.144986 2.155306 6.471321 1.083725 9.057221 5.925739 7.879464 8.393662 6.114441 6.565234 4.301450 6.553117 6.980333 8.952518 2.485750 2.486387 0.000000 5.350877 10.557989 5.477321 3.132344 2.100388 2.153708 5.261517 4.947488 4.467953 6.626527 6.097143 6.992035 7.752398 6.316681 7.260241 8.359010 9.009798 3.137842 7.593252 8.398013 9.246149 8.543117 1.079204 3.973042 4.612055 5.163320 6.372243 7.769894 7.401128 8.850732 9.910549 4.166968 7.971324 9.309122 9.540181 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4762,2.0738,-1.9319;-4.6634,-2.5455,-.6943;.8635,-.4235,1.708;3.0054,-1.2596,-.0907;3.6009,-.5871,-1.113;4.9263,-.5826,.7233;.5876,-.8649,.3705;.8727,.5577,.6554;1.658,-1.7757,-.2244;-.8145,-1.3153,.0948;-.2153,1.5758,.6647;-1.3354,-1.2106,-1.1986;-1.6082,-1.8351,1.1175;-.4788,2.3413,-.4738;-1.0058,1.7823,1.7966;-2.6354,-1.6249,-1.4728;-2.9107,-2.2562,.858;3.811,-1.2344,.9955;-1.491,3.294,-.4957;-2.0221,2.7334,1.7924;-3.3961,-2.1424,-.4349;-2.2636,3.4896,.6469;4.7475,-.2078,-.5747;1.8614,.93,.3993;1.472,-1.9258,-1.2871;1.5978,-2.7466,.2748;-.733,-.7795,-1.9905;-1.2076,-1.8917,2.1221;-.8106,1.1792,2.6745;-3.0634,-1.5433,-2.4638;-3.5459,-2.6602,1.6361;3.5376,-1.6856,1.9361;-1.6704,3.8662,-1.3969;-2.6252,2.8824,2.6802;-3.0544,4.2306,.6356;5.4796,.3517,-1.1366; 0.3133887 0.1912411 0.1495549 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= 592 RedAO= T EigKep= 1.16D-06 NBF= 592 NBsUse= 589 1.00D-06 EigRej= 9.02D-07 NBFU= 589 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= 611 611 611 611 611 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.43233952265 -1455.43233952267 -0.000000000021 -1455.43233952 2 1.450377629678e+03 -7.460055247158e+03 2.531443029583e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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 5.0803 244.05 0.0053 0.000 83 86 -0.13697 83 87 0.29396 83 88 -0.14867 83 89 0.13487 85 86 0.46406 85 87 0.24078 85 89 -0.20992 -1455.24564156 2 Singlet-A 5.1683 239.89 0.0073 0.000 81 87 0.13228 81 88 0.28835 84 86 0.52473 84 89 0.10633 85 86 -0.21847 85 89 -0.12836 3 Singlet-A 5.4100 229.18 0.0041 0.000 83 89 -0.10196 84 86 0.26895 84 89 0.11057 85 86 0.41227 85 87 -0.33057 85 89 0.30209 4 Singlet-A 5.5204 224.59 0.0144 0.000 84 87 0.52312 84 88 -0.20933 84 89 -0.10648 85 87 -0.34809 85 89 -0.16071 5 Singlet-A 5.5365 223.94 0.0081 0.000 83 86 0.10900 84 87 0.16814 85 87 0.10389 85 88 0.63566 85 89 0.14591 6 Singlet-A 5.6109 220.97 0.0034 0.000 83 86 0.54266 83 87 0.16101 84 87 -0.25624 85 87 -0.13974 85 89 -0.25398 7 Singlet-A 5.6590 219.09 0.0037 0.000 81 88 0.11822 84 86 -0.23915 84 89 0.54915 85 86 0.10652 85 89 -0.26198 8 Singlet-A 5.7549 215.44 0.0573 0.000 81 86 -0.14632 83 86 0.31306 83 87 -0.20373 83 89 0.30112 84 87 0.27205 84 89 0.20205 85 87 0.24961 85 88 -0.19895 85 89 0.12015 9 Singlet-A 5.8016 213.71 0.0417 0.000 81 86 -0.25729 83 87 0.18043 83 88 0.27463 84 88 0.52857 10 Singlet-A 5.8591 211.61 0.0046 0.000 81 86 0.20478 83 87 0.20911 83 88 0.54630 83 89 0.13739 84 88 -0.21157 85 87 0.11874 85 89 0.10841 PT60066.400S Wed Jul 7 17:20:24 2021 -101.56515 -24.70070 -19.16483 -14.41215 -14.34719 -14.31289 -10.27637 -10.26835 -10.25655 -10.25233 -10.24711 -10.24664 -10.22529 -10.21180 -10.20738 -10.20393 -10.20253 -10.20046 -10.20012 -10.20005 -10.19736 -10.19619 -10.19419 -9.47994 -7.24440 -7.23486 -7.23441 -1.23952 -1.11143 -1.09093 -0.91926 -0.91039 -0.89012 -0.85766 -0.85227 -0.80113 -0.79154 -0.78033 -0.75446 -0.75377 -0.69742 -0.66932 -0.64848 -0.63936 -0.62623 -0.62159 -0.61240 -0.59183 -0.56569 -0.55530 -0.55072 -0.52515 -0.51708 -0.51063 -0.49319 -0.48269 -0.48001 -0.47792 -0.46915 -0.46529 -0.45454 -0.45111 -0.44611 -0.44297 -0.43205 -0.42294 -0.41461 -0.41126 -0.40345 -0.38510 -0.37817 -0.37744 -0.37066 -0.34926 -0.34335 -0.34109 -0.32931 -0.31650 -0.29725 -0.28883 -0.28460 -0.28098 -0.27341 -0.26580 -0.26161 -0.04493 -0.03856 -0.03460 -0.03164 -0.01618 -0.00691 -0.00337 0.00673 0.01318 0.01401 0.02098 0.02475 0.02536 0.02923 0.03194 0.03646 0.04495 0.04612 0.04906 0.04926 0.05413 0.05806 0.06537 0.06618 0.07300 0.07403 0.07898 0.08230 0.08529 0.08917 0.09424 0.09665 0.10214 0.10490 0.10671 0.10962 0.11271 0.11503 0.12102 0.12483 0.12751 0.13050 0.13325 0.13672 0.14099 0.14381 0.14889 0.15100 0.15135 0.15490 0.15706 0.15812 0.16267 0.16479 0.16628 0.16907 0.17337 0.17762 0.17928 0.18025 0.18290 0.18739 0.18935 0.19312 0.19484 0.20119 0.20182 0.20532 0.20873 0.21039 0.21220 0.21525 0.21730 0.22058 0.22416 0.22834 0.22903 0.23054 0.23194 0.23295 0.23715 0.24047 0.24368 0.24574 0.25107 0.25176 0.25771 0.26034 0.26102 0.26762 0.27076 0.27138 0.27650 0.27733 0.27816 0.28323 0.28728 0.29315 0.29557 0.29801 0.30110 0.30557 0.31035 0.31132 0.31768 0.32023 0.32509 0.32814 0.33300 0.33515 0.33869 0.34366 0.34676 0.35079 0.35832 0.36236 0.36436 0.37013 0.37407 0.37700 0.38969 0.39112 0.39686 0.40123 0.41035 0.42263 0.43344 0.43720 0.44383 0.45553 0.45782 0.46393 0.47237 0.48300 0.49126 0.49272 0.51886 0.52131 0.52410 0.53226 0.53295 0.54283 0.55084 0.55497 0.56249 0.56468 0.57329 0.57907 0.58984 0.59213 0.59564 0.59732 0.60434 0.60967 0.61522 0.62150 0.62352 0.62917 0.63185 0.63817 0.64659 0.64896 0.65565 0.65666 0.66651 0.66729 0.67077 0.67679 0.68213 0.68777 0.69511 0.69577 0.70691 0.71062 0.71194 0.72086 0.72589 0.72952 0.73404 0.73669 0.74130 0.74575 0.75045 0.75727 0.76529 0.77616 0.77861 0.78968 0.79634 0.80017 0.81508 0.82566 0.83129 0.83428 0.83785 0.85050 0.85112 0.85860 0.87425 0.87777 0.88028 0.88107 0.88860 0.89326 0.89679 0.90259 0.91202 0.91570 0.91968 0.92804 0.94157 0.94592 0.95248 0.96355 0.97448 0.97618 0.99018 0.99713 1.00263 1.00844 1.01276 1.01511 1.02400 1.03080 1.03829 1.04437 1.04795 1.06274 1.07178 1.08538 1.09213 1.09920 1.10924 1.11211 1.12067 1.13189 1.14804 1.15923 1.17359 1.18317 1.18758 1.21719 1.22779 1.23781 1.26363 1.27333 1.28847 1.29916 1.30173 1.31243 1.32594 1.33217 1.34907 1.36592 1.38182 1.38786 1.39257 1.40802 1.42067 1.43337 1.44004 1.46708 1.47011 1.48075 1.48316 1.49728 1.50134 1.51060 1.52542 1.53113 1.53483 1.54701 1.55356 1.55919 1.56417 1.57394 1.57884 1.59029 1.60086 1.61589 1.62441 1.62911 1.65111 1.65391 1.66485 1.66970 1.67143 1.68546 1.68685 1.69277 1.69883 1.71328 1.71908 1.72949 1.73534 1.74241 1.74745 1.75354 1.77095 1.77256 1.79114 1.79857 1.80863 1.82365 1.83851 1.85662 1.86640 1.87381 1.87882 1.89331 1.89902 1.90580 1.91372 1.92220 1.92764 1.93941 1.94452 1.94969 1.95657 1.96376 1.96800 1.97414 1.99445 2.00373 2.01146 2.01468 2.02891 2.03951 2.04446 2.06104 2.06963 2.07200 2.09352 2.09703 2.12882 2.15996 2.17509 2.19164 2.20938 2.22480 2.23679 2.27642 2.29123 2.29736 2.30203 2.30957 2.32269 2.33344 2.34215 2.35248 2.36576 2.38874 2.39187 2.40322 2.40545 2.41944 2.43905 2.43938 2.44908 2.46324 2.46557 2.51428 2.55369 2.55456 2.56389 2.58800 2.59134 2.61198 2.61703 2.62432 2.64077 2.65638 2.65862 2.67588 2.68442 2.68967 2.69857 2.70157 2.71113 2.72282 2.74029 2.74771 2.75166 2.76128 2.76571 2.77270 2.77806 2.78559 2.78865 2.80438 2.81045 2.81573 2.82601 2.83072 2.83492 2.84510 2.86079 2.86658 2.88203 2.89167 2.90218 2.91332 2.93091 2.93881 2.94201 2.95377 2.96567 2.98412 3.00913 3.03737 3.05916 3.08291 3.09393 3.11278 3.12433 3.14357 3.16423 3.16754 3.18742 3.20691 3.21613 3.22171 3.24473 3.28934 3.33240 3.34935 3.39104 3.39937 3.42151 3.49332 3.52624 3.53079 3.54213 3.56429 3.56649 3.59866 3.64084 3.66218 3.67772 3.69809 3.72878 3.77928 3.80084 3.80976 3.83080 3.84271 3.85531 3.88074 3.94395 3.95928 3.97418 3.97870 4.00451 4.02662 4.07391 4.11020 4.11512 4.14527 4.14867 4.17513 4.23731 4.27933 4.45958 4.60734 4.64441 4.81331 4.82999 4.83302 4.86670 5.10910 5.22728 5.43182 5.55043 5.63095 6.32699 6.43545 6.73062 9.83213 23.53524 23.62879 23.81461 23.85855 23.88982 23.91752 23.93203 23.93681 23.94658 23.95776 23.97619 24.04320 24.07027 24.08800 24.09620 24.16854 24.17606 25.98555 26.27781 26.79274 35.46995 35.53708 35.67832 49.95696 66.78934 215.83490 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 Cl F O N N N 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 0.363521 -0.175522 -0.069169 0.067168 -0.076409 -0.131613 0.864502 -0.323413 -0.671630 0.523299 0.077992 -0.581828 -0.484831 -0.004319 -0.210065 0.108017 0.100206 0.036873 -0.397577 -0.371538 -0.488159 -0.095398 -0.084079 0.236839 0.193661 0.190973 0.143558 0.143485 0.139087 0.140879 0.138740 0.145572 0.147801 0.131410 0.134650 0.137319 -0.00000 -2.8627 -0.1064 0.5819 2.9232 -160.4935 -132.7539 -136.1396 -8.9209 -6.6605 -2.4915 -17.3645 10.3751 6.9894 -8.9209 -6.6605 -2.4915 -66.1688 1.2458 -3.0805 -9.4595 47.7860 -18.5203 -34.3858 -11.1770 8.2418 -2.0129 -6335.3147 -3122.7692 -1212.4114 22.7674 -296.3284 -100.7418 -70.4213 20.4855 -9.1888 -1420.4866 -1112.7036 -709.4006 -59.5086 -16.9360 22.9458 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO PAULAPLA 2021-07-07T00:00:00.000 0 Electronic spectrum epoxiconazole_RR CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.4323395 RMSD=7.759e-10 PG=C01 [X(C17H13Cl1F1N3O1)] 0 0.5300080705 -1.6288970707 2.2926899811 0 -4.5747979712 2.7709345298 0.3259697817 0 0.7933590306 0.0385498256 -1.8043546618 0 3.0321929576 1.1724466948 -0.3129827591 0 3.6620939173 0.7126723055 0.8022223416 0 4.8999488216 0.286341166 -1.0457550442 0 0.5884670748 0.7578565046 -0.5794357954 0 0.8333561479 -0.7001978472 -0.570076095 0 1.7023378043 1.7427050208 -0.2348473372 0 -0.7905198834 1.2952442614 -0.3464066317 0 -0.2726563168 -1.6667934971 -0.3193731275 0 -1.2522645459 1.4784914349 0.9606421242 0 -1.62129454 1.6112657482 -1.4215785729 0 -0.4969218266 -2.1690561886 0.9647745057 0 -1.1189175907 -2.0834949238 -1.3484360929 0 -2.5300849517 1.9773721149 1.1954660362 0 -2.9021635483 2.1137857034 -1.2024010323 0 3.7854710179 0.8976736199 -1.4022517005 0 -1.5245942999 -3.0672751441 1.2289911303 0 -2.1514439188 -2.9837232022 -1.1015763425 0 -3.328679806 2.2870919192 0.1045666496 0 -2.3532472671 -3.4761420149 0.1864428178 0 4.775049605 0.1969367333 0.3084446712 0 1.8258412106 -1.0382068363 -0.2828764322 0 1.5689935768 2.1173270031 0.779258082 0 1.6369955454 2.5887941938 -0.9242568528 0 -0.6217109036 1.2061456885 1.7997299278 0 -1.2671304283 1.4449048721 -2.4314363886 0 -0.9537548373 -1.6834575562 -2.3409802306 0 -2.9128060084 2.1171699524 2.1984124267 0 -3.5653896805 2.36346921 -2.0208913164 0 3.4769663531 1.1493526824 -2.4045124585 0 -1.6723255653 -3.4327080432 2.2371322013 0 -2.7980274626 -3.2984584412 -1.912137584 0 -3.156310255 -4.175783932 0.3865693485 0 5.5220322082 -0.252747486 0.9444346173 Gaussian 16 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.53,-1.6289,2.2927;-4.5748,2.7709,.326;.7934,.0386,-1.8044;3.0322,1.1724,-.313;3.6621,.7127,.8022;4.8999,.2863,-1.0458;.5885,.7579,-.5794;.8334,-.7002,-.5701;1.7023,1.7427,-.2348;-.7905,1.2952,-.3464;-.2727,-1.6668,-.3194;-1.2523,1.4785,.9606;-1.6213,1.6113,-1.4216;-.4969,-2.1691,.9648;-1.1189,-2.0835,-1.3484;-2.5301,1.9774,1.1955;-2.9022,2.1138,-1.2024;3.7855,.8977,-1.4023;-1.5246,-3.0673,1.229;-2.1514,-2.9837,-1.1016;-3.3287,2.2871,.1046;-2.3532,-3.4761,.1864;4.7751,.1969,.3084;1.8258,-1.0382,-.2829;1.569,2.1173,.7793;1.637,2.5888,-.9243;-.6217,1.2061,1.7997;-1.2671,1.4449,-2.4314;-.9538,-1.6835,-2.341;-2.9128,2.1172,2.1984;-3.5654,2.3635,-2.0209;3.477,1.1494,-2.4045;-1.6723,-3.4327,2.2371;-2.798,-3.2985,-1.9121;-3.1563,-4.1758,.3866;5.522,-.2527,.9444; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RR/gas/CONF6/op #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 epoxiconazole_RR CONF6 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 35 19 16 14 14 14 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 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 2 2 2 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 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1160 A 1022 A 1022 1494 1160 85 85 2022.8433677617 36 36 36 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 -0.0411193878 0.000000 7.020367 0.000000 4.431197 6.389156 0.000000 4.571432 7.799342 2.919296 0.000000 4.185021 8.503508 3.934250 1.360827 0.000000 5.823207 9.890686 4.183414 2.193319 2.264744 0.000000 3.734852 5.615296 1.435203 2.492926 3.370193 4.362185 0.000000 3.024885 6.488435 1.439024 2.899617 3.446906 4.211497 1.478506 0.000000 4.373843 6.385468 2.488723 1.449074 2.444816 3.606007 1.526229 2.614437 0.000000 4.154423 4.117100 2.492703 3.824831 4.635138 5.821375 1.498230 2.582400 2.535154 0.000000 2.732870 6.214364 2.499951 4.356989 4.733085 5.576577 2.586135 1.490108 3.941120 3.007088 0.000000 3.821873 3.621111 3.728702 4.480219 4.976193 6.580014 2.505883 3.382248 3.198231 1.398272 3.534245 0.000000 5.377969 3.622422 2.906975 4.803800 5.802323 6.665079 2.514072 3.477532 3.531592 1.395009 3.712055 2.414288 0.000000 1.763439 6.437442 3.769141 5.025232 5.062430 6.260784 3.482739 2.506581 4.645182 3.715747 1.396996 3.724938 4.609743 0.000000 4.022861 6.189687 2.892704 5.376341 5.941545 6.475685 3.402911 2.516094 4.882558 3.539461 1.395983 4.247043 3.729476 2.396903 0.000000 4.855229 2.359368 4.878856 5.819129 6.332234 7.942799 3.789837 4.647500 4.473731 2.422552 4.546500 1.391707 2.794433 4.623834 4.995345 0.000000 6.164668 2.359124 4.280869 6.074024 7.005077 8.014802 3.796200 4.719369 4.719671 2.421110 4.689011 2.793657 1.393266 5.368852 4.562725 2.430395 0.000000 5.534816 8.740135 3.138872 1.352566 2.215661 1.320181 3.304150 3.458423 2.533053 4.713021 4.921129 5.594586 5.453687 5.774646 5.739625 6.913764 6.800244 0.000000 2.724294 6.648600 4.921407 6.412272 6.432097 7.595786 4.729384 3.794684 5.974263 4.695990 2.434364 4.561816 5.378068 1.390222 2.788463 5.143987 5.886659 7.130291 0.000000 4.532856 6.405202 4.277838 6.690719 7.147378 7.772939 4.666815 3.795525 6.159706 4.553236 2.424044 4.997262 4.636527 2.769645 1.391927 5.480168 5.153479 7.099479 2.414843 0.000000 5.917121 1.354966 5.068641 6.471281 7.199753 8.546144 4.260336 5.167358 5.071755 2.762136 5.015198 2.387090 2.387682 5.349399 5.108453 1.386990 1.385682 7.403521 5.760929 5.533729 0.000000 4.020168 6.631796 5.120299 7.131744 7.355928 8.263380 5.212197 4.293324 6.622811 5.048977 2.803293 5.134193 5.385462 2.400045 2.412237 5.548893 5.785973 7.703121 1.393106 1.393626 5.845771 0.000000 5.029043 9.697702 4.510307 2.091732 1.322297 1.362883 4.316299 4.136858 3.482258 5.710576 5.417285 6.196472 6.775435 5.815701 6.533335 7.571113 8.055841 2.096850 7.154579 7.751198 8.371424 8.019913 0.000000 2.943067 7.473181 2.130803 2.518567 2.759500 3.433154 2.201110 1.087088 2.784067 3.506334 2.190923 4.165915 4.494340 2.868916 3.301462 5.500301 5.756267 2.973345 4.198605 4.502677 6.146284 4.860923 3.251626 0.000000 4.171830 6.195066 3.405580 2.055904 2.520843 4.216449 2.157694 3.209410 1.089281 2.740483 4.349509 2.898363 3.908672 4.761880 5.422071 4.122531 4.890627 3.340556 6.054143 6.587861 4.946841 6.857281 3.766744 3.339385 0.000000 5.418772 6.338976 2.826666 2.079969 3.256008 3.995362 2.137907 3.404225 1.093354 2.810696 4.703475 3.624009 3.437927 5.546096 5.441073 4.715042 4.572413 2.775665 6.828122 6.740673 5.080102 7.344327 4.133754 3.688112 1.768861 0.000000 3.099505 4.499714 4.044147 4.220865 4.426005 6.279455 2.706644 3.371550 3.135060 2.154608 3.586951 1.084361 3.397075 3.479182 4.580382 2.145185 3.877765 5.456289 4.404891 5.320964 3.371899 5.246402 5.689241 3.919806 2.582789 3.799155 0.000000 5.915686 4.505808 2.572291 4.800652 5.940536 6.426138 2.710200 3.532446 3.705594 2.144039 3.890046 3.392277 1.083015 5.018783 3.693841 3.877241 2.152037 5.185312 5.815908 4.707790 3.374993 5.678877 6.750727 4.510945 4.336394 3.466125 4.286763 0.000000 4.865740 6.329786 2.511112 5.306293 6.076777 6.310591 3.382529 2.701234 4.819669 3.588542 2.133323 4.581238 3.485127 3.372316 1.082798 5.328503 4.417207 5.477564 3.871112 2.158998 5.233186 3.400024 6.585935 3.518280 5.526854 5.193383 5.060192 3.145320 0.000000 5.088701 2.587599 5.837676 6.522470 6.866678 8.655385 4.671519 5.443879 5.230729 3.414054 5.256236 2.167345 3.876632 5.072484 5.783058 1.082553 3.400832 7.701874 5.453933 6.122802 2.141498 5.970449 8.146312 6.210312 4.701120 5.538428 2.497605 4.959404 6.236083 0.000000 7.163676 2.587023 4.944778 6.918351 7.932945 8.770821 4.680845 5.553367 5.596807 3.412463 5.475425 3.875987 2.168984 6.234860 5.119855 3.400865 1.082653 7.521065 6.649779 5.606857 2.139962 6.359455 8.926511 6.607380 5.853487 5.321484 4.960019 2.508845 4.827081 4.276570 0.000000 6.202173 8.655401 2.965775 2.138423 3.241622 2.148462 3.439128 3.711424 2.865104 4.740097 5.132071 5.813624 5.212656 6.177032 5.717408 7.051959 6.562660 1.078445 7.483175 7.103447 7.342122 7.880333 3.154719 3.465973 3.835848 2.765618 5.871800 4.753370 5.259291 7.934279 7.156537 0.000000 2.847296 7.110701 5.870507 7.059960 6.906459 8.234286 5.532185 4.650319 6.654618 5.459468 3.407822 5.091734 6.231408 2.144128 3.870780 5.575822 6.641271 7.860335 1.082457 3.402663 6.325145 2.161219 7.646097 4.931658 6.590481 7.563364 4.776408 6.763936 4.953316 5.686953 7.437078 8.309955 0.000000 5.616389 6.708470 4.903601 7.519159 8.074038 8.535821 5.449599 4.662514 6.962752 5.252019 3.402459 5.784591 5.072548 3.853214 2.147861 6.128897 5.459575 7.823679 3.397318 1.083577 5.962136 2.152543 8.631354 5.398462 7.459572 7.436739 6.229428 5.011269 2.488669 6.799914 5.714726 7.707205 4.301356 0.000000 4.869176 7.090323 6.177430 8.209173 8.400024 9.320162 6.268758 5.377017 7.682521 6.005528 3.887010 5.993812 6.254248 3.381364 3.396894 6.237612 6.492157 8.782265 2.144986 2.155306 6.471321 1.083725 9.057221 5.925739 7.879464 8.393662 6.114441 6.565234 4.301450 6.553117 6.980333 8.952518 2.485750 2.486387 0.000000 5.350877 10.557989 5.477321 3.132344 2.100388 2.153708 5.261517 4.947488 4.467953 6.626527 6.097143 6.992035 7.752398 6.316681 7.260241 8.359010 9.009798 3.137842 7.593252 8.398013 9.246149 8.543117 1.079204 3.973042 4.612055 5.163320 6.372243 7.769894 7.401128 8.850732 9.910549 4.166968 7.971324 9.309122 9.540181 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4762,2.0738,-1.9319;-4.6634,-2.5455,-.6943;.8635,-.4235,1.708;3.0054,-1.2596,-.0907;3.6009,-.5871,-1.113;4.9263,-.5826,.7233;.5876,-.8649,.3705;.8727,.5577,.6554;1.658,-1.7757,-.2244;-.8145,-1.3153,.0948;-.2153,1.5758,.6647;-1.3354,-1.2106,-1.1986;-1.6082,-1.8351,1.1175;-.4788,2.3413,-.4738;-1.0058,1.7823,1.7966;-2.6354,-1.6249,-1.4728;-2.9107,-2.2562,.858;3.811,-1.2344,.9955;-1.491,3.294,-.4957;-2.0221,2.7334,1.7924;-3.3961,-2.1424,-.4349;-2.2636,3.4896,.6469;4.7475,-.2078,-.5747;1.8614,.93,.3993;1.472,-1.9258,-1.2871;1.5978,-2.7466,.2748;-.733,-.7795,-1.9905;-1.2076,-1.8917,2.1221;-.8106,1.1792,2.6745;-3.0634,-1.5433,-2.4638;-3.5459,-2.6602,1.6361;3.5376,-1.6856,1.9361;-1.6704,3.8662,-1.3969;-2.6252,2.8824,2.6802;-3.0544,4.2306,.6356;5.4796,.3517,-1.1366; 0.3133887 0.1912411 0.1495549 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= 1022 RedAO= T EigKep= 1.03D-06 NBF= 1022 NBsUse= 1018 1.00D-06 EigRej= 7.04D-07 NBFU= 1018 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= 1141 1141 1141 1141 1141 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.43623822658 -1455.50693044579 -0.070692219213 -1455.50673932980 0.000191115995 -1455.50735852599 -0.000619196188 -1455.50740836206 -0.000049836077 -1455.50741719095 -0.000008828888 -1455.50741827809 -0.000001087137 -1455.50741837444 -0.000000096356 -1455.50741838723 -0.000000012785 -1455.50741838794 -0.000000000708 -1455.50741838804 -0.000000000101 -1455.50741838799 0.000000000049 -1455.50741839 12 1.450008503269e+03 -7.460173570577e+03 2.531855400546e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603308669 LenY= 6601961909 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. PT53167.600S Wed Jul 7 18:15:55 2021 -101.56297 -24.70091 -19.16388 -14.41025 -14.34550 -14.31141 -10.27372 -10.26563 -10.25367 -10.25016 -10.24447 -10.24384 -10.22312 -10.20979 -10.20494 -10.20162 -10.20037 -10.19824 -10.19803 -10.19766 -10.19560 -10.19442 -10.19253 -9.47790 -7.24165 -7.23321 -7.23274 -1.23672 -1.10678 -1.08619 -0.91573 -0.90735 -0.88735 -0.85425 -0.84974 -0.79854 -0.78933 -0.77790 -0.75226 -0.75128 -0.69535 -0.66685 -0.64615 -0.63656 -0.62424 -0.61957 -0.61032 -0.58966 -0.56384 -0.55315 -0.54866 -0.52315 -0.51496 -0.50863 -0.49104 -0.48252 -0.47799 -0.47594 -0.46712 -0.46336 -0.45239 -0.44908 -0.44414 -0.44109 -0.43018 -0.42154 -0.41394 -0.40954 -0.40139 -0.38421 -0.37618 -0.37569 -0.36877 -0.34882 -0.34207 -0.34011 -0.32827 -0.31558 -0.29622 -0.28808 -0.28370 -0.27969 -0.27285 -0.26468 -0.26078 -0.04501 -0.03874 -0.03391 -0.03183 -0.01551 -0.00802 -0.00396 0.00588 0.01211 0.01321 0.01969 0.02380 0.02446 0.02819 0.03062 0.03488 0.04387 0.04485 0.04753 0.04802 0.05268 0.05675 0.06396 0.06488 0.07145 0.07290 0.07777 0.08158 0.08400 0.08778 0.09221 0.09545 0.10105 0.10403 0.10494 0.10932 0.11065 0.11332 0.11830 0.12263 0.12649 0.12867 0.13087 0.13428 0.13821 0.14154 0.14552 0.14688 0.14898 0.15162 0.15405 0.15432 0.15885 0.16009 0.16063 0.16629 0.16862 0.17395 0.17403 0.17566 0.17773 0.18220 0.18438 0.18667 0.18923 0.19344 0.19485 0.19939 0.20256 0.20456 0.20546 0.20861 0.20984 0.21378 0.21777 0.21925 0.22256 0.22334 0.22463 0.22621 0.22851 0.23288 0.23455 0.23874 0.24251 0.24510 0.24676 0.25148 0.25395 0.25771 0.26060 0.26276 0.26658 0.26812 0.26912 0.27376 0.27842 0.27882 0.28371 0.28821 0.29371 0.29417 0.29507 0.29761 0.30082 0.30594 0.31112 0.31572 0.31801 0.32043 0.32479 0.33064 0.33337 0.33517 0.33644 0.34525 0.35260 0.35333 0.35453 0.35786 0.36175 0.36605 0.37275 0.37604 0.37718 0.38015 0.38305 0.38743 0.38938 0.39680 0.40166 0.40809 0.41088 0.41176 0.41782 0.42540 0.42759 0.43117 0.43412 0.44268 0.44512 0.44772 0.45005 0.45660 0.46113 0.46653 0.46818 0.47541 0.47981 0.48113 0.48313 0.48777 0.49425 0.49748 0.49865 0.50001 0.50577 0.51069 0.51256 0.51950 0.52517 0.52721 0.52820 0.53144 0.53759 0.54035 0.54326 0.54557 0.54667 0.54959 0.55475 0.55708 0.56002 0.56316 0.56425 0.56908 0.57265 0.57665 0.58025 0.58394 0.58761 0.58888 0.59395 0.59903 0.60020 0.60471 0.61035 0.61371 0.61506 0.61880 0.62098 0.62567 0.62966 0.63520 0.63706 0.64283 0.64473 0.65211 0.65497 0.66021 0.66375 0.67236 0.67303 0.68299 0.68607 0.68771 0.69148 0.69538 0.70173 0.70626 0.71152 0.71480 0.71856 0.72625 0.72742 0.73321 0.73614 0.74308 0.74674 0.75053 0.75639 0.75857 0.76245 0.76536 0.77114 0.77533 0.78414 0.79514 0.79708 0.80340 0.80851 0.81090 0.81663 0.82027 0.82885 0.83151 0.83281 0.84049 0.84407 0.85552 0.86198 0.86522 0.87675 0.88224 0.88755 0.88834 0.89520 0.89730 0.90431 0.91536 0.92115 0.92683 0.93317 0.93558 0.94491 0.95825 0.96423 0.96594 0.96962 0.97497 0.97661 0.98422 0.99377 0.99797 1.00473 1.01537 1.02023 1.02727 1.02919 1.03519 1.04335 1.04964 1.06027 1.06266 1.06547 1.07410 1.07908 1.08146 1.08486 1.08626 1.09042 1.09949 1.10605 1.10969 1.11730 1.11904 1.13524 1.14113 1.14807 1.14863 1.15307 1.15514 1.16685 1.17198 1.17579 1.17988 1.18278 1.18922 1.19163 1.19371 1.20205 1.20352 1.20642 1.21128 1.21719 1.22022 1.22103 1.22805 1.23113 1.23708 1.24357 1.24470 1.24697 1.25164 1.25983 1.26309 1.26453 1.26971 1.27677 1.28268 1.28676 1.29132 1.29558 1.29883 1.30401 1.30613 1.30962 1.31157 1.31894 1.32676 1.32874 1.33202 1.33412 1.33992 1.34184 1.34905 1.35273 1.35847 1.36377 1.37180 1.37270 1.37530 1.38224 1.38492 1.38868 1.39161 1.39530 1.39715 1.40065 1.41535 1.41612 1.42452 1.42812 1.43523 1.43869 1.43985 1.45384 1.46482 1.46848 1.47301 1.47748 1.48084 1.48461 1.49025 1.50544 1.50634 1.51326 1.52657 1.52813 1.53332 1.53899 1.54539 1.55247 1.55827 1.56342 1.57276 1.57626 1.58418 1.58548 1.58967 1.60372 1.61307 1.61707 1.63174 1.63575 1.64430 1.65865 1.66543 1.67162 1.67423 1.68896 1.69095 1.70113 1.70506 1.71126 1.71769 1.72023 1.73265 1.74577 1.74856 1.75803 1.76189 1.77293 1.78053 1.79081 1.80305 1.80962 1.82135 1.82955 1.83952 1.85216 1.85894 1.87070 1.87596 1.88296 1.89430 1.89665 1.90474 1.91825 1.92450 1.93105 1.93791 1.95042 1.96270 1.96653 1.97986 1.98733 1.98871 2.01125 2.01357 2.02563 2.02928 2.03746 2.04494 2.04797 2.05612 2.07169 2.08287 2.09140 2.09412 2.09780 2.11100 2.11541 2.13655 2.14719 2.15030 2.16368 2.16719 2.17319 2.17561 2.19748 2.20909 2.21796 2.21965 2.22820 2.24554 2.25347 2.25977 2.27313 2.27576 2.29564 2.31060 2.31811 2.33168 2.33834 2.34746 2.35500 2.37171 2.37615 2.38587 2.39722 2.40094 2.40972 2.42947 2.43429 2.44081 2.45677 2.47482 2.48658 2.49142 2.50094 2.50564 2.51408 2.52000 2.54622 2.56032 2.57112 2.58018 2.59892 2.60798 2.62075 2.62290 2.64185 2.65375 2.66287 2.66578 2.67907 2.69202 2.71570 2.72370 2.74272 2.74646 2.75349 2.76551 2.77393 2.78856 2.79384 2.79649 2.80183 2.81248 2.81838 2.82595 2.83022 2.83447 2.84606 2.85243 2.85804 2.86052 2.86661 2.87360 2.87927 2.88489 2.89489 2.89939 2.90482 2.91133 2.91317 2.92267 2.93232 2.93511 2.94240 2.94531 2.95964 2.97138 2.97939 2.99019 2.99455 3.00124 3.00881 3.01562 3.03561 3.04272 3.04953 3.06007 3.07359 3.08452 3.09070 3.10706 3.11741 3.13103 3.13943 3.14235 3.14963 3.15777 3.16074 3.16740 3.17477 3.18703 3.19098 3.19732 3.21660 3.22780 3.23536 3.24147 3.24595 3.24895 3.25607 3.26574 3.27250 3.28184 3.28428 3.28868 3.29663 3.29727 3.30483 3.31627 3.32274 3.34087 3.35151 3.35761 3.36472 3.36898 3.37326 3.38171 3.39330 3.39958 3.40459 3.41546 3.42485 3.42925 3.43485 3.45058 3.45449 3.45958 3.46646 3.47968 3.48737 3.49902 3.50281 3.51209 3.52680 3.53662 3.53860 3.55709 3.56473 3.57962 3.58672 3.60947 3.61459 3.62864 3.63360 3.63968 3.64681 3.65504 3.65820 3.66876 3.67182 3.68152 3.69706 3.69743 3.70870 3.72247 3.72904 3.73581 3.75594 3.77379 3.77654 3.78545 3.79951 3.80525 3.82349 3.82923 3.84468 3.85003 3.86340 3.86793 3.88276 3.89517 3.91587 3.93057 3.93924 3.95308 3.97532 3.99862 4.00689 4.02058 4.02525 4.03781 4.05737 4.06840 4.07468 4.08993 4.10767 4.11906 4.12781 4.15113 4.16051 4.16481 4.16787 4.18252 4.18718 4.19638 4.20174 4.20902 4.21746 4.22630 4.23748 4.24655 4.26948 4.27298 4.28936 4.30485 4.31294 4.31899 4.32648 4.32779 4.34015 4.34560 4.34925 4.35043 4.36431 4.36873 4.38642 4.39479 4.40363 4.40926 4.42052 4.42426 4.42959 4.44928 4.45313 4.46357 4.47084 4.48596 4.49820 4.50678 4.52247 4.54017 4.54912 4.55258 4.55856 4.57588 4.58702 4.61497 4.62587 4.63890 4.64898 4.65159 4.66600 4.68258 4.69092 4.70093 4.71019 4.71404 4.72820 4.73693 4.76625 4.77169 4.78951 4.79639 4.82015 4.83317 4.84924 4.89111 4.89796 4.90554 4.94223 4.94516 4.95229 4.95947 4.96554 4.98915 5.00506 5.02381 5.05056 5.10405 5.11864 5.17103 5.17921 5.21678 5.21750 5.24015 5.24955 5.27192 5.28054 5.28816 5.29769 5.30562 5.31874 5.37320 5.39614 5.41127 5.45440 5.46676 5.51842 5.54786 5.64117 5.67399 5.69991 5.74402 5.79390 5.79757 5.81392 5.84912 5.85300 5.88567 5.89205 5.90590 5.93112 5.94275 5.94985 5.95471 6.00376 6.04156 6.06636 6.07422 6.13696 6.15483 6.19240 6.23048 6.38795 6.43098 6.44647 6.48893 6.52546 6.60073 6.62406 6.65525 6.66889 6.74556 6.75082 6.84732 6.86532 6.92125 7.08112 7.08654 7.10112 7.12418 7.13714 7.15775 7.17013 7.18227 7.18944 7.21867 7.24605 7.25189 7.26463 7.27318 7.28480 7.29272 7.31002 7.31899 7.33716 7.34115 7.36065 7.36310 7.37500 7.38637 7.39811 7.40921 7.41623 7.42829 7.43371 7.45173 7.45493 7.45877 7.47352 7.48430 7.51211 7.53358 7.56891 7.57417 7.58964 7.60986 7.62172 7.62551 7.62809 7.65033 7.66684 7.68810 7.72208 7.77392 7.79978 7.84449 7.85184 7.85266 7.87489 7.89991 7.90718 7.94152 7.94829 7.96368 7.97113 7.97129 7.98627 8.01116 8.02054 8.03075 8.05200 8.09991 8.11694 8.16179 8.20464 8.24595 8.27079 8.27324 8.30125 8.33491 8.33904 8.36240 8.41918 8.46005 8.47979 8.50510 8.55989 8.64257 8.74857 8.82981 8.98089 9.36887 9.37899 10.11895 10.18891 10.44808 10.49391 10.52419 10.55098 10.57825 10.66967 10.70091 10.78579 10.90874 10.97836 11.08492 11.28001 11.47783 12.28471 14.52014 14.54993 14.60726 14.81666 15.14546 19.32606 19.34532 19.38275 19.47861 19.74025 23.97635 24.06331 24.45871 24.53254 24.77068 24.92600 24.96819 24.97559 24.98543 25.00573 25.14125 25.36366 25.38658 25.39323 25.41031 25.78374 25.80244 26.30052 27.23373 28.47610 36.17505 36.21648 36.33737 50.37330 67.02042 216.14524 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 Cl F O N N N 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 -0.426811 -0.542066 -0.831584 -0.417611 -0.524370 -0.875035 1.054192 -0.525835 0.047460 1.274531 0.479909 -0.436363 -0.295267 0.810084 -0.161078 -0.170814 -0.268372 0.510178 -0.644964 -0.284308 -0.096200 -0.273412 0.482670 0.196567 0.175057 0.173321 0.162613 0.152132 0.149213 0.152155 0.151786 0.203124 0.145342 0.136175 0.136898 0.180683 -0.00000 -2.8519 -0.1262 0.5928 2.9156 -159.3643 -132.3488 -135.9305 -8.3612 -6.3006 -2.3679 -16.8164 10.1991 6.6174 -8.3612 -6.3006 -2.3679 -67.7958 0.2684 -2.9134 -9.2860 44.8610 -18.8133 -32.9397 -11.1311 7.7067 -2.3504 -6285.4689 -3114.5958 -1213.3307 35.2494 -284.9398 -90.4855 -68.0866 22.3550 -9.7651 -1415.3341 -1110.9495 -708.9276 -57.2419 -14.8402 23.2476 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO PAULAPLA 2021-07-07T00:00:00.000 0 Single Point epoxiconazole_RR CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.5074184 RMSD=6.658e-09 Dipole=-1.1305713,0.0311456,-0.1914121 Quadrupole=-11.7918366,6.3330837,5.4587529,7.488451,3.9496121,-2.5576336 PG=C01 [X(C17H13Cl1F1N3O1)] 0 0.5300080705 -1.6288970707 2.2926899811 0 -4.5747979712 2.7709345298 0.3259697817 0 0.7933590306 0.0385498256 -1.8043546618 0 3.0321929576 1.1724466948 -0.3129827591 0 3.6620939173 0.7126723055 0.8022223416 0 4.8999488216 0.286341166 -1.0457550442 0 0.5884670748 0.7578565046 -0.5794357954 0 0.8333561479 -0.7001978472 -0.570076095 0 1.7023378043 1.7427050208 -0.2348473372 0 -0.7905198834 1.2952442614 -0.3464066317 0 -0.2726563168 -1.6667934971 -0.3193731275 0 -1.2522645459 1.4784914349 0.9606421242 0 -1.62129454 1.6112657482 -1.4215785729 0 -0.4969218266 -2.1690561886 0.9647745057 0 -1.1189175907 -2.0834949238 -1.3484360929 0 -2.5300849517 1.9773721149 1.1954660362 0 -2.9021635483 2.1137857034 -1.2024010323 0 3.7854710179 0.8976736199 -1.4022517005 0 -1.5245942999 -3.0672751441 1.2289911303 0 -2.1514439188 -2.9837232022 -1.1015763425 0 -3.328679806 2.2870919192 0.1045666496 0 -2.3532472671 -3.4761420149 0.1864428178 0 4.775049605 0.1969367333 0.3084446712 0 1.8258412106 -1.0382068363 -0.2828764322 0 1.5689935768 2.1173270031 0.779258082 0 1.6369955454 2.5887941938 -0.9242568528 0 -0.6217109036 1.2061456885 1.7997299278 0 -1.2671304283 1.4449048721 -2.4314363886 0 -0.9537548373 -1.6834575562 -2.3409802306 0 -2.9128060084 2.1171699524 2.1984124267 0 -3.5653896805 2.36346921 -2.0208913164 0 3.4769663531 1.1493526824 -2.4045124585 0 -1.6723255653 -3.4327080432 2.2371322013 0 -2.7980274626 -3.2984584412 -1.912137584 0 -3.156310255 -4.175783932 0.3865693485 0 5.5220322082 -0.252747486 0.9444346173