Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization triadimefon CONF1 water EM64L-G16RevC.01 12-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 77 77 544 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H16ClN3O2)] C1[X(C14H16ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 277.6216999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3962,-.6076,.2232;-.3947,-.3781,-.6351;-3.5606,.3078,-.3723;-1.3072,1.6516,.068;-1.1876,2.4983,1.0987;-1.5383,3.6189,-.8128;-2.8421,-1.894,.2456;-2.6629,-.4022,.0021;-1.2767,.2278,.2576;-4.2797,-2.1423,.7085;-2.6153,-2.6156,-1.0934;-1.8759,-2.436,1.3003;.946,-.3747,-.3705;-1.5254,2.3342,-1.06;1.5397,.3272,.6692;1.7229,-1.1446,-1.2294;-1.3311,3.659,.5196;2.9148,.25,.8495;3.0918,-1.2172,-1.05;3.6817,-.5183,-.0063;-1.007,.0582,1.3052;-4.4956,-1.6298,1.6471;-5.0131,-1.8218,-.0301;-4.4261,-3.2099,.8752;-3.2892,-2.2461,-1.8669;-2.814,-3.6799,-.9608;-1.5932,-2.5138,-1.4544;-.8301,-2.3769,.9987;-2.0907,-3.4916,1.4703;-1.9874,-1.9256,2.2583;-1.652,1.8715,-2.0256;.9747,.9486,1.35;1.2552,-1.6899,-2.0388;-1.2791,4.5788,1.0799;3.3731,.7996,1.6599;3.6891,-1.82,-1.72; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2612056/Gau-17190.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2612056/" chk=/home/paulapla/almacen/ADAMA/censo_results/triadimefon/water/CONF1/opt-b3ly #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 triadimefon CONF1 water 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 2 3 4 4 4 5 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 9 13 8 5 9 14 17 14 17 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 15 16 31 18 32 19 33 34 20 35 20 36 1.7321 1.3935 1.3666 1.2042 1.3392 1.4367 1.3364 1.3052 1.3083 1.349 1.5221 1.5305 1.5379 1.5296 1.5439 1.095 1.091 1.0891 1.0905 1.0904 1.0908 1.0887 1.09 1.0906 1.0911 1.3877 1.3907 1.0782 1.3891 1.0812 1.3825 1.0823 1.0782 1.3824 1.0811 1.3877 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 9 4 14 8 8 8 10 10 11 3 3 7 2 2 2 4 4 8 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 15 4 4 6 13 13 18 13 13 19 5 5 6 15 15 20 16 16 20 1 1 18 2 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 9 14 14 17 17 10 11 12 11 12 12 7 9 9 4 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 6 31 31 18 32 32 19 33 33 6 34 34 20 35 35 20 36 36 18 19 19 119.7204 121.5395 109.9588 128.3884 102.1755 102.3778 108.5414 107.6499 112.5332 109.0105 109.1042 109.9318 122.6682 118.6984 118.6312 111.0887 106.5499 112.9394 111.3137 106.5531 108.4337 111.7082 112.3132 109.3423 108.182 107.5626 107.5369 111.5602 108.9718 112.5365 107.7101 108.26 107.6163 113.3321 109.0301 112.0268 106.5312 108.3976 107.2053 124.4737 115.281 120.2452 110.0994 123.773 126.1191 119.5148 122.6109 117.8714 120.1386 119.9613 119.9 115.3832 121.5156 123.1002 119.9814 119.2558 120.7622 119.476 119.7296 120.7939 119.7186 119.6381 120.6432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 9 14 5 5 5 14 14 14 5 5 9 9 4 4 17 17 14 14 10 10 11 11 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 3 3 3 7 7 7 2 2 16 16 2 2 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 36 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 9 9 9 13 13 5 5 9 9 9 9 9 9 14 14 14 14 17 17 14 14 17 17 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 8 21 15 16 17 17 2 8 21 2 8 21 6 31 6 31 6 34 4 31 5 34 3 9 3 9 3 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 21 2 4 21 18 32 18 32 19 33 19 33 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 18 80.4489 -158.1518 -39.207 -7.5844 172.3006 -176.9894 -0.5521 -131.14 110.2939 -7.7444 53.1335 -65.4326 176.5291 0.7879 179.7856 176.9136 -4.0887 0.1561 -179.4825 -0.6333 -179.6019 0.2959 179.9282 -31.2672 148.1796 86.5895 -93.9636 -152.1239 27.323 -61.7453 60.019 179.3104 -178.7332 -56.969 62.3225 61.2061 -177.0296 -57.7382 -56.8842 -175.6814 65.0347 60.6689 -58.1283 -177.4123 -179.7826 61.4202 -57.8638 -64.724 176.8148 58.3201 174.7426 56.2813 -62.2134 55.2513 -63.21 178.2953 -117.8063 3.4495 120.3476 62.7245 -176.0197 -59.1215 179.5729 -1.0566 -0.3068 179.0638 -179.7392 0.1241 0.1511 -179.9857 0.2154 179.9215 -179.1848 0.5213 0.0966 179.8282 -179.7667 -0.0351 179.9001 0.032 0.1985 -179.6696 179.9433 -0.1885 0.2146 -179.9172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 564 A 544 A 865 564 1684.6529871833 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= 544 RedAO= T EigKep= 1.93D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 9.91D-07 NBFU= 542 Berny optimization. local minimum Step number 23 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00136 0.00265 0.00281 0.00362 0.00408 0.00713 0.01607 0.01783 0.02204 0.02229 0.02237 0.02264 0.02274 0.02286 0.02293 0.02300 0.02395 0.02651 0.02675 0.03270 0.04196 0.04803 0.05127 0.05337 0.05370 0.05477 0.05550 0.05733 0.05763 0.05820 0.06266 0.06610 0.07352 0.08565 0.14447 0.14786 0.15014 0.15354 0.15947 0.15991 0.16000 0.16000 0.16005 0.16007 0.16011 0.16017 0.16038 0.16051 0.16103 0.16145 0.16634 0.17145 0.19312 0.20650 0.22063 0.23060 0.23321 0.24378 0.24817 0.24998 0.25246 0.27482 0.27933 0.29082 0.29212 0.29707 0.30558 0.31320 0.33744 0.34064 0.34683 0.34705 0.34731 0.34748 0.34759 0.34867 0.34904 0.35016 0.35430 0.35729 0.35842 0.35869 0.36090 0.36220 0.36330 0.38509 0.41515 0.43340 0.44141 0.45156 0.46706 0.47796 0.48291 0.48853 0.49606 0.51583 0.55036 0.55809 0.59703 0.63537 1.02916 -3.72297427e-10 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 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 3.34087 2.65860 2.61701 2.29159 2.57533 2.74382 2.54315 2.49324 2.50301 2.57865 2.89115 2.90793 2.92791 2.90833 2.93878 2.06389 2.06630 2.06209 2.06493 2.06527 2.06628 2.06074 2.06237 2.06486 2.06628 2.63156 2.63685 2.03686 2.63816 2.04243 2.62511 2.04655 2.03832 2.62281 2.04535 2.63234 2.04548 2.09308 2.12359 1.91734 2.23805 1.78636 1.79487 1.89323 1.86574 1.96235 1.90790 1.91476 1.91864 2.14353 2.07315 2.06650 1.93178 1.85998 1.97147 1.95056 1.86412 1.88697 1.93782 1.94547 1.90397 1.89317 1.89083 1.89124 1.93549 1.89350 1.94868 1.89171 1.89947 1.89371 1.96084 1.89734 1.94257 1.87891 1.89813 1.88343 2.17385 2.00180 2.10753 1.92034 2.14619 2.21658 2.08218 2.12953 2.07147 2.09394 2.08276 2.10648 2.00569 2.12430 2.15318 2.08728 2.09008 2.10581 2.07805 2.09859 2.10655 2.08373 2.08208 2.11737 1.39419 -2.76463 -0.69508 -0.08631 3.05702 -3.06462 -0.01394 -2.44341 1.76960 -0.29081 0.80710 -1.26308 2.95970 0.01933 -3.13454 3.06241 -0.09146 0.00438 -3.13167 -0.01534 3.13915 0.00671 -3.14053 -0.53762 2.60103 1.51790 -1.62664 -2.65831 0.48033 -1.07765 1.03522 3.12299 -3.10610 -0.99323 1.09454 1.07201 -3.09831 -1.01054 -0.99240 -3.06804 1.12911 1.05347 -1.02217 -3.10821 -3.12700 1.08054 -1.00550 -1.10211 3.10344 1.03132 3.07271 0.99508 -1.07704 0.97416 -1.10347 3.10759 -2.10048 0.01194 2.05862 1.04394 -3.12683 -1.08014 3.13603 -0.01047 -0.00740 3.12929 -3.13873 -0.00148 0.00452 -3.14141 0.00581 -3.14100 -3.13104 0.00534 -0.00005 3.13871 -3.13724 0.00152 3.13769 -0.00142 0.00135 -3.13775 -3.14059 -0.00149 0.00385 -3.14023 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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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-0.00010 -0.00010 0.00005 -0.00000 -0.00008 -0.00012 -0.00010 -0.00003 -0.00006 -0.00004 0.00001 -0.00001 -0.00004 -0.00006 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00012 -0.00011 -0.00011 -0.00011 -0.00010 -0.00010 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.34089 2.65860 2.61701 2.29159 2.57532 2.74382 2.54316 2.49324 2.50301 2.57865 2.89115 2.90793 2.92792 2.90833 2.93878 2.06390 2.06630 2.06209 2.06493 2.06527 2.06628 2.06074 2.06237 2.06486 2.06629 2.63157 2.63685 2.03686 2.63816 2.04243 2.62511 2.04655 2.03832 2.62281 2.04535 2.63234 2.04548 2.09307 2.12359 1.91733 2.23805 1.78636 1.79487 1.89323 1.86574 1.96235 1.90789 1.91476 1.91864 2.14352 2.07315 2.06651 1.93178 1.86001 1.97145 1.95056 1.86413 1.88695 1.93782 1.94547 1.90397 1.89317 1.89083 1.89123 1.93548 1.89350 1.94869 1.89171 1.89948 1.89371 1.96085 1.89734 1.94257 1.87891 1.89813 1.88343 2.17386 2.00180 2.10752 1.92034 2.14619 2.21659 2.08218 2.12953 2.07146 2.09394 2.08276 2.10648 2.00569 2.12430 2.15318 2.08728 2.09008 2.10581 2.07805 2.09859 2.10655 2.08372 2.08209 2.11737 1.39417 -2.76463 -0.69510 -0.08641 3.05692 -3.06458 -0.01394 -2.44349 1.76948 -0.29090 0.80707 -1.26314 2.95966 0.01933 -3.13455 3.06236 -0.09152 0.00438 -3.13167 -0.01535 3.13915 0.00672 -3.14053 -0.53764 2.60099 1.51787 -1.62668 -2.65834 0.48030 -1.07766 1.03521 3.12298 -3.10611 -0.99324 1.09453 1.07201 -3.09831 -1.01054 -0.99240 -3.06804 1.12911 1.05347 -1.02217 -3.10821 -3.12701 1.08053 -1.00550 -1.10212 3.10343 1.03131 3.07270 0.99506 -1.07706 0.97415 -1.10348 3.10758 -2.10060 0.01183 2.05851 1.04383 -3.12693 -1.08025 3.13602 -0.01048 -0.00741 3.12927 -3.13873 -0.00147 0.00453 -3.14140 0.00581 -3.14100 -3.13104 0.00534 -0.00004 3.13871 -3.13724 0.00152 3.13770 -0.00141 0.00137 -3.13774 -3.14061 -0.00150 0.00384 -3.14024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000510 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.521977e-10 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 1 2 2 3 4 4 4 5 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 9 13 8 5 9 14 17 14 17 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 15 16 31 18 32 19 33 34 20 35 20 36 1.7679 1.4069 1.3849 1.2127 1.3628 1.452 1.3458 1.3194 1.3245 1.3646 1.5299 1.5388 1.5494 1.539 1.5551 1.0922 1.0934 1.0912 1.0927 1.0929 1.0934 1.0905 1.0914 1.0927 1.0934 1.3926 1.3954 1.0779 1.3961 1.0808 1.3891 1.083 1.0786 1.3879 1.0824 1.393 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 9 4 14 8 8 8 10 10 11 3 3 7 2 2 2 4 4 8 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 15 4 4 6 13 13 18 13 13 19 5 5 6 15 15 20 16 16 20 1 1 18 2 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 9 14 14 17 17 10 11 12 11 12 12 7 9 9 4 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 6 31 31 18 32 32 19 33 33 6 34 34 20 35 35 20 36 36 18 19 19 119.9245 121.6725 109.8553 128.2307 102.3507 102.8387 108.4741 106.8989 112.4344 109.3146 109.708 109.9299 122.815 118.7829 118.4019 110.6829 106.569 112.9567 111.759 106.8061 108.1154 111.029 111.4671 109.0894 108.4708 108.3364 108.3599 110.8952 108.4895 111.6511 108.387 108.8319 108.5018 112.3481 108.7095 111.3012 107.6537 108.7549 107.9127 124.5525 114.6949 120.7525 110.0272 122.9677 127.0008 119.3 122.0129 118.6865 119.9739 119.3333 120.6923 114.9177 121.7132 123.3683 119.5925 119.7529 120.6539 119.0635 120.2401 120.6963 119.3888 119.2947 121.3164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 9 14 5 5 5 14 14 14 5 5 9 9 4 4 17 17 14 14 10 10 11 11 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 3 3 3 7 7 7 2 2 16 16 2 2 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 9 9 9 13 13 5 5 9 9 9 9 9 9 14 14 14 14 17 17 14 14 17 17 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 8 21 15 16 17 17 2 8 21 2 8 21 6 31 6 31 6 34 4 31 5 34 3 9 3 9 3 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 21 2 4 21 18 32 18 32 19 33 19 33 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 79.8809 -158.4016 -39.8251 -4.945 175.1542 -175.5899 -0.7984 -139.9969 101.3904 -16.6619 46.2434 -72.3694 169.5783 1.1075 -179.5958 175.463 -5.2403 0.251 -179.4313 -0.8789 179.8599 0.3843 -179.9392 -30.8032 149.0278 86.9693 -93.1997 -152.31 27.5211 -61.7447 59.3138 178.9342 -177.9666 -56.9082 62.7123 61.4216 -177.5199 -57.8995 -56.8602 -175.7859 64.693 60.3596 -58.5661 -178.0872 -179.1641 61.9102 -57.611 -63.1461 177.8143 59.0905 176.0536 57.0139 -61.7098 55.8153 -63.2243 178.0519 -120.3484 0.6839 117.9504 59.8136 -179.1541 -61.8876 179.6811 -0.6 -0.4238 179.2951 -179.836 -0.0845 0.2591 -179.9894 0.3326 -179.9659 -179.3956 0.3058 -0.0027 179.8349 -179.7507 0.0869 179.7762 -0.0811 0.0775 -179.7798 -179.9427 -0.0853 0.2205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0406657439 PCM SMD-Coulomb. 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0.000000 C14H16ClN3O2 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 0 277.6216999999998 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0.4463162 0.1868459 0.1456387 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= 560 560 560 560 560 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= 544 RedAO= T EigKep= 1.00D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.03D-07 NBFU= 543 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= 560 560 560 560 560 MxSgAt= 36 MxSgA2= 36. 1 -1.12632414e-01 -2.35773230e+00 -4.83559622e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015452706 -0.000829277 0.002032778 -0.004631854 -0.006344730 -0.008543827 -0.012018399 0.007470232 -0.004717106 0.000813237 -0.008763953 -0.004425073 0.002313163 -0.000434270 0.018095113 -0.001522822 0.013829974 -0.007922000 -0.000175207 -0.001413754 0.001391816 0.005135011 -0.006007672 0.003445005 -0.002650136 -0.002053677 0.008192231 -0.005720184 -0.001491137 0.001601864 0.001529646 -0.002604000 -0.005602219 0.004601259 -0.003217599 0.003816972 0.006425128 -0.000995719 0.001427724 -0.000971540 -0.007434142 -0.014018901 -0.001958101 0.003912602 0.004058328 -0.001586340 -0.002426430 -0.004244415 0.000209500 0.016266906 0.007085671 0.001472596 0.002771674 0.004135724 0.002199838 -0.003075650 -0.003608960 -0.007954976 0.000320570 -0.001221690 -0.000739468 -0.000198135 -0.001773270 0.000539579 0.001713480 0.001305180 -0.000104185 0.001408100 -0.001663273 0.000633624 -0.001913438 0.000034678 -0.001464630 0.001562405 -0.000600314 -0.000683646 -0.001764414 0.001238756 0.001937907 0.001439592 0.000515824 0.001175014 0.001938906 -0.001710725 -0.001258144 -0.001613357 -0.000245253 -0.000731466 0.001671975 0.000893256 0.000013100 -0.001699272 0.001040089 -0.000731377 -0.000526460 -0.000770035 -0.001617799 0.000113708 0.000030634 -0.000080314 0.000495180 0.000422284 0.001021141 0.000355481 0.000681319 0.001128136 -0.000463700 -0.000378188 0.018095113 0.004736402 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1318.31406524502 -1318.31406644835 -0.000001203330 -1318.31406644095 0.000000007401 -1318.31406646708 -0.000000026128 -1318.31406646736 -0.000000000275 -1318.31406646774 -0.000000000387 -1318.31406646768 0.000000000065 -1318.31406646771 -0.000000000030 -1318.31406647 8 1.313619425966e+03 -6.436069616083e+03 2.131650600598e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679850315 LenY= 3679531655 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) PT93065.900S 2021-08-12T14:22:06.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.332084 0.100024 -0.252587 0.139199 -0.189258 -0.247379 0.578105 -0.250658 -0.009416 -0.601805 -0.535975 -0.687845 -0.192932 0.043426 -0.506076 -0.103658 -0.020376 -0.570644 -0.570825 0.690327 0.241894 0.160401 0.166579 0.161998 0.170086 0.167022 0.168143 0.166316 0.171422 0.168208 0.203414 0.188888 0.174696 0.175472 0.184722 0.187004 -0.00000 -101.55887 -19.18264 -19.14459 -14.41208 -14.35410 -14.32091 -10.29752 -10.28688 -10.25336 -10.24950 -10.24025 -10.23001 -10.19940 -10.19395 -10.19357 -10.19055 -10.18802 -10.16009 -10.15749 -10.15557 -9.47342 -7.23786 -7.22832 -7.22804 -1.11569 -1.08569 -1.07676 -0.91953 -0.89903 -0.86222 -0.84340 -0.82702 -0.77499 -0.76670 -0.72494 -0.68884 -0.68676 -0.65540 -0.64451 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2.49129 2.52597 2.53168 2.53442 2.53859 2.55082 2.55837 2.56234 2.56910 2.58239 2.58518 2.60522 2.61402 2.62713 2.64073 2.65247 2.65928 2.66720 2.68534 2.69332 2.70277 2.70723 2.71816 2.72355 2.73330 2.74113 2.75257 2.76153 2.77447 2.78240 2.79144 2.79522 2.80718 2.82275 2.83734 2.84568 2.85610 2.86387 2.87207 2.88958 2.90503 2.91818 2.92142 2.93345 2.93709 2.94886 2.97006 3.00935 3.01903 3.03647 3.04831 3.07143 3.07533 3.09088 3.11137 3.13627 3.16071 3.17684 3.19486 3.21039 3.22585 3.24991 3.25937 3.30463 3.32533 3.36110 3.38225 3.44415 3.47409 3.49884 3.53545 3.55499 3.58147 3.61110 3.64892 3.67755 3.69212 3.76816 3.78223 3.79845 3.80386 3.81141 3.81364 3.83601 3.84672 3.86978 3.88331 3.93387 3.97974 4.00710 4.06923 4.13479 4.15823 4.16496 4.20559 4.22591 4.26456 4.29688 4.33993 4.46086 4.64078 4.80255 4.84195 5.06757 5.10022 5.16675 5.27828 5.43394 5.46592 5.72159 5.82684 9.77278 23.57986 23.77457 23.81282 23.85016 23.90914 23.92777 23.95189 23.96088 23.97898 23.99226 23.99884 24.03772 24.09325 24.17226 25.82811 26.12714 26.58165 35.48684 35.52707 35.67520 49.96356 49.98554 215.76356 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 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.322895 0.086320 -0.265217 0.174380 -0.136368 -0.250917 0.610725 -0.190870 -0.173888 -0.585177 -0.537792 -0.694915 -0.477204 0.034248 -0.688758 0.155273 -0.019374 -0.501060 -0.760212 1.013791 0.244991 0.160843 0.166983 0.162559 0.171129 0.168090 0.170096 0.164877 0.172093 0.167909 0.207152 0.187622 0.177530 0.182686 0.188906 0.190654 -0.00000 -2.26555423e-01 -2.38008337e+00 -4.62828113e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5758 -6.0496 -1.1764 6.1897 -151.7719 -131.8911 -121.5458 -13.4465 -5.2773 -8.8181 -16.7023 3.1785 13.5238 -13.4465 -5.2773 -8.8181 24.8381 -57.0873 10.4608 -3.4849 -35.0859 -4.5799 -7.6044 -14.9125 -32.9649 6.8080 -7118.6958 -2773.4898 -651.1695 -109.5398 -57.2070 -92.9008 -205.5443 12.3977 -13.7576 -1524.5203 -1150.2947 -602.2232 -65.3888 -72.0229 -10.9817 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1318.3140665 5.21E-9 4.029E-6 -11.8495685,1.6675087,10.1820599,10.5587193,-3.3760316,6.5147238 C01 [X(C14H16Cl1N3O2)] 0.1552119 -2.3871658 0.4557225 0.000003918 -0.000002277 0.000000135 0.000001711 -0.000003115 -0.000000297 -0.000001759 0.000001885 -0.000002563 0.000003942 -0.000002650 -0.000002351 0.000001982 0.000002506 -0.000010658 0.000002200 -0.000003690 -0.000012059 -0.000001385 0.000004601 0.000006156 0.000000725 -0.000001920 0.000002584 -0.000002352 0.000003074 -0.000002594 0.000000890 0.000002416 0.000004409 -0.000000454 -0.000002858 0.000004708 -0.000000338 0.000003631 0.000004847 -0.000001155 -0.000002096 -0.000001741 -0.000001717 0.000001735 -0.000009197 -0.000001298 0.000001350 -0.000001540 -0.000000118 -0.000003710 0.000002097 0.000000857 0.000000770 -0.000009454 0.000001881 0.000000495 -0.000002434 0.000000520 -0.000005301 0.000000855 -0.000004309 -0.000001662 -0.000001122 0.000000250 0.000002177 -0.000000780 -0.000000514 0.000005921 0.000004186 -0.000000919 0.000001554 0.000004374 -0.000001196 0.000003381 0.000008087 -0.000001194 -0.000003917 0.000004884 -0.000001343 -0.000002534 0.000008738 -0.000001298 -0.000004329 0.000005063 -0.000000074 0.000002568 0.000004914 -0.000000988 0.000003936 0.000008189 -0.000000329 0.000006746 0.000004325 0.000001290 -0.000005729 -0.000005865 0.000001900 0.000003445 -0.000003592 -0.000001056 -0.000006348 0.000002655 0.000001993 0.000003122 -0.000013720 0.000000585 0.000003173 -0.000003796 -0.000000851 -0.000006347 0.000002558 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4486,-.6265,.1822;-.4065,-.3987,-.6001;-3.6055,.3231,-.2925;-1.3024,1.6715,.0646;-1.3481,2.5583,1.0985;-1.4655,3.6339,-.8887;-2.8559,-1.901,.2672;-2.6913,-.3953,.0521;-1.2907,.2373,.2904;-4.2944,-2.1714,.7421;-2.6342,-2.5794,-1.108;-1.8563,-2.4602,1.2952;.9543,-.3945,-.3433;-1.3878,2.3296,-1.1061;1.5574,.2901,.7087;1.7186,-1.1451,-1.2374;-1.4422,3.7162,.4731;2.942,.2129,.8696;3.0968,-1.2195,-1.08;3.6949,-.5373,-.023;-1.0231,.0847,1.3382;-4.4928,-1.6742,1.6955;-5.0277,-1.8246,.0122;-4.4288,-3.2469,.8807;-3.327,-2.1828,-1.8545;-2.8203,-3.6514,-.9999;-1.6136,-2.4397,-1.4657;-.8207,-2.3528,.9678;-2.0522,-3.5266,1.4304;-1.9704,-1.9715,2.2666;-1.3785,1.8307,-2.0615;.9865,.8864,1.4064;1.2258,-1.6683,-2.0475;-1.4907,4.6493,1.012;3.4184,.7417,1.6851;3.6936,-1.8027,-1.7695; Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization triadimefon CONF1 water EM64L-G16RevC.01 102 C1[X(C14H16ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4486,-.6265,.1822;-.4065,-.3987,-.6001;-3.6055,.3231,-.2925;-1.3024,1.6715,.0646;-1.3481,2.5583,1.0985;-1.4655,3.6339,-.8887;-2.8559,-1.901,.2672;-2.6913,-.3953,.052;-1.2907,.2373,.2904;-4.2944,-2.1714,.7421;-2.6342,-2.5794,-1.108;-1.8563,-2.4602,1.2952;.9543,-.3945,-.3433;-1.3878,2.3296,-1.1061;1.5574,.2901,.7087;1.7186,-1.1451,-1.2374;-1.4422,3.7162,.4731;2.942,.2129,.8696;3.0968,-1.2195,-1.08;3.6949,-.5373,-.023;-1.0231,.0847,1.3382;-4.4928,-1.6742,1.6955;-5.0277,-1.8246,.0122;-4.4288,-3.2469,.8807;-3.327,-2.1828,-1.8545;-2.8203,-3.6514,-.9999;-1.6136,-2.4397,-1.4657;-.8207,-2.3528,.9678;-2.0522,-3.5266,1.4304;-1.9704,-1.9715,2.2666;-1.3785,1.8307,-2.0615;.9865,.8864,1.4064;1.2258,-1.6683,-2.0475;-1.4907,4.6493,1.012;3.4184,.7417,1.6851;3.6936,-1.8027,-1.7695; Optimization triadimefon CONF1 water 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triadimefon/water/CONF1/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 1 2 2 3 4 4 4 5 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 9 13 8 5 9 14 17 14 17 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 15 16 31 18 32 19 33 34 20 35 20 36 1.7679 1.4069 1.3849 1.2127 1.3628 1.452 1.3458 1.3194 1.3245 1.3646 1.5299 1.5388 1.5494 1.539 1.5551 1.0922 1.0934 1.0912 1.0927 1.0929 1.0934 1.0905 1.0914 1.0927 1.0934 1.3926 1.3954 1.0779 1.3961 1.0808 1.3891 1.083 1.0786 1.3879 1.0824 1.393 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 5 5 9 4 14 8 8 8 10 10 11 3 3 7 2 2 2 4 4 8 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 15 4 4 6 13 13 18 13 13 19 5 5 6 15 15 20 16 16 20 1 1 18 2 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 9 14 14 17 17 10 11 12 11 12 12 7 9 9 4 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 6 31 31 18 32 32 19 33 33 6 34 34 20 35 35 20 36 36 18 19 19 119.9245 121.6725 109.8553 128.2307 102.3507 102.8387 108.4741 106.8989 112.4344 109.3146 109.708 109.9299 122.815 118.7829 118.4019 110.6829 106.569 112.9567 111.759 106.8061 108.1154 111.029 111.4671 109.0894 108.4708 108.3364 108.3599 110.8952 108.4895 111.6511 108.387 108.8319 108.5018 112.3481 108.7095 111.3012 107.6537 108.7549 107.9127 124.5525 114.6949 120.7525 110.0272 122.9677 127.0008 119.3 122.0129 118.6865 119.9739 119.3333 120.6923 114.9177 121.7132 123.3683 119.5925 119.7529 120.6539 119.0635 120.2401 120.6963 119.3888 119.2947 121.3164 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 13 9 9 9 14 5 5 5 14 14 14 5 5 9 9 4 4 17 17 14 14 10 10 11 11 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 3 3 3 7 7 7 2 2 16 16 2 2 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 36 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 9 9 9 13 13 5 5 9 9 9 9 9 9 14 14 14 14 17 17 14 14 17 17 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 8 21 15 16 17 17 2 8 21 2 8 21 6 31 6 31 6 34 4 31 5 34 3 9 3 9 3 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 21 2 4 21 18 32 18 32 19 33 19 33 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 18 79.8809 -158.4016 -39.8251 -4.945 175.1542 -175.5899 -0.7984 -139.9969 101.3904 -16.6619 46.2434 -72.3694 169.5783 1.1075 -179.5958 175.463 -5.2403 0.251 -179.4313 -0.8789 179.8599 0.3843 -179.9392 -30.8032 149.0278 86.9693 -93.1997 -152.31 27.5211 -61.7447 59.3138 178.9342 -177.9666 -56.9082 62.7123 61.4216 -177.5199 -57.8995 -56.8602 -175.7859 64.693 60.3596 -58.5661 -178.0872 -179.1641 61.9102 -57.611 -63.1461 177.8143 59.0905 176.0536 57.0139 -61.7098 55.8153 -63.2243 178.0519 -120.3484 0.6839 117.9504 59.8136 -179.1541 -61.8876 179.6811 -0.6 -0.4238 179.2951 -179.836 -0.0845 0.2591 -179.9894 0.3326 -179.9659 -179.3956 0.3058 -0.0027 179.8349 -179.7507 0.0869 179.7762 -0.0811 0.0775 -179.7798 -179.9427 -0.0853 0.2205 -179.9221 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00100 0.00142 0.00186 0.00220 0.00336 0.00416 0.00506 0.00598 0.01556 0.01618 0.01724 0.01810 0.02055 0.02365 0.02453 0.02684 0.02754 0.02975 0.02991 0.03208 0.03685 0.04079 0.04455 0.04471 0.04524 0.04561 0.04674 0.04676 0.04856 0.05584 0.05810 0.05868 0.07006 0.07238 0.08035 0.10952 0.10967 0.11421 0.11645 0.11770 0.11902 0.11924 0.12330 0.12380 0.12684 0.13466 0.14311 0.14613 0.14660 0.15315 0.15483 0.15532 0.17016 0.17380 0.17511 0.18054 0.18415 0.19007 0.19483 0.20337 0.21653 0.22506 0.24072 0.24778 0.25265 0.26992 0.27485 0.27621 0.30307 0.30431 0.32608 0.33000 0.33265 0.33294 0.33359 0.33428 0.33543 0.33630 0.33836 0.34364 0.34449 0.34522 0.35293 0.36039 0.36093 0.36276 0.36297 0.37225 0.37629 0.38291 0.39579 0.39936 0.40881 0.41821 0.42398 0.46063 0.46894 0.49096 0.50068 0.53947 0.55113 0.81081 Angle between quadratic step and forces= 75.79 degrees. 1 2 0.00027834 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 3.34087 2.65860 2.61701 2.29159 2.57533 2.74382 2.54315 2.49324 2.50301 2.57865 2.89115 2.90793 2.92791 2.90833 2.93878 2.06389 2.06630 2.06209 2.06493 2.06527 2.06628 2.06074 2.06237 2.06486 2.06628 2.63156 2.63685 2.03686 2.63816 2.04243 2.62511 2.04655 2.03832 2.62281 2.04535 2.63234 2.04548 2.09308 2.12359 1.91734 2.23805 1.78636 1.79487 1.89323 1.86574 1.96235 1.90790 1.91476 1.91864 2.14353 2.07315 2.06650 1.93178 1.85998 1.97147 1.95056 1.86412 1.88697 1.93782 1.94547 1.90397 1.89317 1.89083 1.89124 1.93549 1.89350 1.94868 1.89171 1.89947 1.89371 1.96084 1.89734 1.94257 1.87891 1.89813 1.88343 2.17385 2.00180 2.10753 1.92034 2.14619 2.21658 2.08218 2.12953 2.07147 2.09394 2.08276 2.10648 2.00569 2.12430 2.15318 2.08728 2.09008 2.10581 2.07805 2.09859 2.10655 2.08373 2.08208 2.11737 1.39419 -2.76463 -0.69508 -0.08631 3.05702 -3.06462 -0.01394 -2.44341 1.76960 -0.29081 0.80710 -1.26308 2.95970 0.01933 -3.13454 3.06241 -0.09146 0.00438 -3.13167 -0.01534 3.13915 0.00671 -3.14053 -0.53762 2.60103 1.51790 -1.62664 -2.65831 0.48033 -1.07765 1.03522 3.12299 -3.10610 -0.99323 1.09454 1.07201 -3.09831 -1.01054 -0.99240 -3.06804 1.12911 1.05347 -1.02217 -3.10821 -3.12700 1.08054 -1.00550 -1.10211 3.10344 1.03132 3.07271 0.99508 -1.07704 0.97416 -1.10347 3.10759 -2.10048 0.01194 2.05862 1.04394 -3.12683 -1.08014 3.13603 -0.01047 -0.00740 3.12929 -3.13873 -0.00148 0.00452 -3.14141 0.00581 -3.14100 -3.13104 0.00534 -0.00005 3.13871 -3.13724 0.00152 3.13769 -0.00142 0.00135 -3.13775 -3.14059 -0.00149 0.00385 -3.14023 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00006 -0.00002 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00012 -0.00012 0.00007 -0.00001 -0.00003 -0.00009 -0.00005 0.00007 0.00000 0.00005 0.00002 -0.00001 -0.00007 -0.00009 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00004 -0.00003 -0.00005 -0.00003 -0.00005 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00027 -0.00025 -0.00026 -0.00025 -0.00022 -0.00024 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 3.34089 2.65860 2.61701 2.29159 2.57532 2.74382 2.54316 2.49324 2.50300 2.57865 2.89114 2.90793 2.92792 2.90833 2.93878 2.06390 2.06630 2.06209 2.06493 2.06527 2.06628 2.06074 2.06237 2.06486 2.06629 2.63157 2.63685 2.03686 2.63816 2.04243 2.62511 2.04655 2.03832 2.62280 2.04535 2.63234 2.04548 2.09306 2.12359 1.91733 2.23804 1.78636 1.79487 1.89324 1.86573 1.96236 1.90789 1.91476 1.91864 2.14353 2.07314 2.06652 1.93177 1.86004 1.97145 1.95056 1.86413 1.88693 1.93782 1.94547 1.90397 1.89317 1.89083 1.89123 1.93548 1.89350 1.94869 1.89171 1.89948 1.89371 1.96085 1.89734 1.94257 1.87892 1.89813 1.88343 2.17386 2.00180 2.10752 1.92034 2.14618 2.21659 2.08218 2.12954 2.07146 2.09395 2.08275 2.10648 2.00569 2.12430 2.15318 2.08728 2.09008 2.10581 2.07804 2.09859 2.10655 2.08372 2.08209 2.11737 1.39416 -2.76463 -0.69510 -0.08643 3.05690 -3.06455 -0.01395 -2.44344 1.76950 -0.29085 0.80717 -1.26308 2.95975 0.01935 -3.13455 3.06234 -0.09155 0.00438 -3.13166 -0.01535 3.13916 0.00671 -3.14053 -0.53764 2.60098 1.51787 -1.62669 -2.65834 0.48028 -1.07767 1.03519 3.12297 -3.10612 -0.99325 1.09452 1.07200 -3.09832 -1.01054 -0.99243 -3.06807 1.12908 1.05344 -1.02220 -3.10824 -3.12704 1.08050 -1.00554 -1.10210 3.10344 1.03132 3.07270 0.99506 -1.07705 0.97416 -1.10348 3.10759 -2.10075 0.01169 2.05836 1.04369 -3.12705 -1.08038 3.13602 -0.01049 -0.00741 3.12926 -3.13872 -0.00147 0.00453 -3.14140 0.00581 -3.14100 -3.13103 0.00535 -0.00005 3.13871 -3.13724 0.00152 3.13770 -0.00140 0.00137 -3.13773 -3.14061 -0.00150 0.00383 -3.14024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000937 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.513234e-10 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 1 2 2 3 4 4 4 5 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 9 13 8 5 9 14 17 14 17 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 15 16 31 18 32 19 33 34 20 35 20 36 1.7679 1.4069 1.3849 1.2127 1.3628 1.452 1.3458 1.3194 1.3245 1.3646 1.5299 1.5388 1.5494 1.539 1.5551 1.0922 1.0934 1.0912 1.0927 1.0929 1.0934 1.0905 1.0914 1.0927 1.0934 1.3926 1.3954 1.0779 1.3961 1.0808 1.3891 1.083 1.0786 1.3879 1.0824 1.393 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 9 4 14 8 8 8 10 10 11 3 3 7 2 2 2 4 4 8 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 15 4 4 6 13 13 18 13 13 19 5 5 6 15 15 20 16 16 20 1 1 18 2 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 9 14 14 17 17 10 11 12 11 12 12 7 9 9 4 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 6 31 31 18 32 32 19 33 33 6 34 34 20 35 35 20 36 36 18 19 19 119.9245 121.6725 109.8553 128.2307 102.3507 102.8387 108.4741 106.8989 112.4344 109.3146 109.708 109.9299 122.815 118.7829 118.4019 110.6829 106.569 112.9567 111.759 106.8061 108.1154 111.029 111.4671 109.0894 108.4708 108.3364 108.3599 110.8952 108.4895 111.6511 108.387 108.8319 108.5018 112.3481 108.7095 111.3012 107.6537 108.7549 107.9127 124.5525 114.6949 120.7525 110.0272 122.9677 127.0008 119.3 122.0129 118.6865 119.9739 119.3333 120.6923 114.9177 121.7132 123.3683 119.5925 119.7529 120.6539 119.0635 120.2401 120.6963 119.3888 119.2947 121.3164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 9 14 5 5 5 14 14 14 5 5 9 9 4 4 17 17 14 14 10 10 11 11 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 3 3 3 7 7 7 2 2 16 16 2 2 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 9 9 9 13 13 5 5 9 9 9 9 9 9 14 14 14 14 17 17 14 14 17 17 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 8 21 15 16 17 17 2 8 21 2 8 21 6 31 6 31 6 34 4 31 5 34 3 9 3 9 3 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 21 2 4 21 18 32 18 32 19 33 19 33 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 79.8809 -158.4016 -39.8251 -4.945 175.1542 -175.5899 -0.7984 -139.9969 101.3904 -16.6619 46.2434 -72.3694 169.5783 1.1075 -179.5958 175.463 -5.2403 0.251 -179.4313 -0.8789 179.8599 0.3843 -179.9392 -30.8032 149.0278 86.9693 -93.1997 -152.31 27.5211 -61.7447 59.3138 178.9342 -177.9666 -56.9082 62.7123 61.4216 -177.5199 -57.8995 -56.8602 -175.7859 64.693 60.3596 -58.5661 -178.0872 -179.1641 61.9102 -57.611 -63.1461 177.8143 59.0905 176.0536 57.0139 -61.7098 55.8153 -63.2243 178.0519 -120.3484 0.6839 117.9504 59.8136 -179.1541 -61.8876 179.6811 -0.6 -0.4238 179.2951 -179.836 -0.0845 0.2591 -179.9894 0.3326 -179.9659 -179.3956 0.3058 -0.0027 179.8349 -179.7507 0.0869 179.7762 -0.0811 0.0775 -179.7798 -179.9427 -0.0853 0.2205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 564 A 544 A 544 865 564 77 77 1672.5172019392 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 -0.0406666367 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.911574 0.000000 9.116124 3.293765 0.000000 7.132440 2.351691 2.692507 0.000000 7.561583 3.537722 3.467915 1.362805 0.000000 8.191650 4.179329 3.986990 2.187790 2.262696 0.000000 8.402192 3.001438 2.412899 3.900953 4.780153 5.822798 0.000000 8.144257 2.376039 1.212656 2.490132 3.409200 4.315321 1.529931 0.000000 6.795367 1.406869 2.388519 1.451967 2.458329 3.599725 2.650006 1.555136 0.000000 9.880642 4.478791 2.787060 4.917193 5.583675 6.660609 1.538813 2.490113 3.876548 0.000000 8.414922 3.158464 3.167486 4.606401 5.737440 6.326049 1.549384 2.473738 3.419635 2.519070 0.000000 7.613328 3.153334 3.650654 4.346490 5.047946 6.485373 1.539024 2.550771 2.933539 2.516709 2.528797 0.000000 4.530880 1.384860 4.616180 3.086718 4.012308 4.730863 4.142472 3.666994 2.416813 5.646642 4.270368 3.853710 0.000000 7.558846 2.943305 3.099325 1.345778 2.216799 1.324536 4.684002 3.235058 2.517487 5.667741 5.064772 5.378491 3.672689 0.000000 4.032237 2.458580 5.259174 3.240661 3.706514 4.782325 4.947076 4.353465 2.879216 6.348560 5.394865 4.422846 1.392563 4.015958 0.000000 4.024590 2.340836 5.603073 4.330764 5.345655 5.753168 4.874600 4.655375 3.647115 6.413157 4.584888 4.574236 1.395361 4.662741 2.423515 0.000000 8.150280 4.376881 4.096210 2.089772 1.319367 1.364561 5.796068 4.317628 3.487035 6.547614 6.599657 6.244597 4.827810 2.102299 4.559721 6.045575 0.000000 2.731324 3.707665 6.650724 4.559711 4.894700 5.849877 6.200603 5.724734 4.272286 7.620181 6.542342 5.509108 2.406450 5.208821 1.396052 2.789331 5.625969 0.000000 2.734201 3.630053 6.922443 5.387164 6.226895 6.663835 6.141185 5.955092 4.821897 7.671787 5.890225 5.631500 2.411139 5.719201 2.801459 1.389146 6.883010 2.424147 0.000000 1.767915 4.144175 7.355862 5.464447 6.022628 6.691642 6.697582 6.388262 5.055213 8.190581 6.738379 6.020910 2.762966 5.935233 2.406036 2.397937 6.687909 1.387929 1.392972 0.000000 6.612467 2.090624 3.063467 2.053788 2.506336 4.213296 2.906772 2.160438 1.092166 4.018322 3.959416 2.678139 2.639504 3.338803 2.664075 3.957647 3.756586 3.994733 4.951934 4.949661 0.000000 10.110416 4.857435 2.954488 4.902256 5.306549 6.634669 2.184290 2.753555 3.985147 1.093439 3.483362 2.780205 5.955321 5.789713 6.437232 6.889453 6.313230 7.714950 8.094007 8.443087 3.906487 0.000000 10.546021 4.874806 2.593973 5.109185 5.824931 6.580046 2.188087 2.739268 4.277136 1.091210 2.748342 3.479664 6.160887 5.635381 6.951383 6.894686 6.615872 8.270654 8.219925 8.817232 4.630465 1.772680 0.000000 10.242949 5.146239 3.847025 5.884812 6.575567 7.697900 2.159120 3.440546 4.726017 1.092712 2.760690 2.721857 6.213884 6.655290 6.955217 6.833393 7.587542 8.142442 8.036769 8.611278 4.786196 1.772398 1.770853 0.000000 9.142314 3.644936 2.965954 4.757889 5.925675 6.183183 2.191547 2.689644 3.821430 2.770958 1.092893 3.487161 4.879679 4.968130 6.045076 5.188056 6.615775 7.242960 6.541648 7.441081 4.543410 3.770988 2.550515 3.134934 0.000000 8.883862 4.070170 4.112655 5.636566 6.717951 7.411060 2.161181 3.424287 4.373353 2.719943 1.093430 2.759681 5.028561 6.151122 6.133504 5.190387 7.638785 7.185577 6.397892 7.287035 4.759748 3.737943 3.038761 2.507549 1.773102 0.000000 7.475148 2.524225 3.602379 4.397802 5.623604 6.102718 2.199213 2.764906 3.217764 3.483300 1.090498 2.771612 3.469366 4.788172 4.715418 3.582116 6.456267 5.765682 4.881111 5.820717 3.818745 4.343918 3.770800 3.752745 1.775671 1.772439 0.000000 6.549971 2.539404 4.062530 4.152511 4.941067 6.301087 2.199310 2.858286 2.718181 3.485756 2.765742 1.091361 2.950405 5.152539 3.564832 3.573543 6.120808 4.555319 4.563445 4.966821 2.473782 3.804553 4.346402 3.718221 3.778337 3.091394 2.560915 0.000000 8.138263 4.076144 4.494612 5.426607 6.134465 7.549540 2.154388 3.480442 4.005771 2.708847 2.771209 1.092677 4.689919 6.416470 5.302633 5.196958 7.331225 6.264263 6.175541 6.639168 3.756206 3.075458 3.709668 2.455292 3.771117 2.551853 3.124307 1.763038 0.000000 7.822731 3.624540 3.806309 4.308859 4.719133 6.452234 2.187881 2.812195 3.040711 2.786649 3.492656 1.093431 4.225197 5.496763 4.470704 5.154622 5.987080 5.554708 6.118948 6.276554 2.446862 2.603352 3.801526 3.096978 4.343809 3.770278 3.778481 1.775956 1.767619 0.000000 7.594862 2.837376 3.218900 2.133445 3.242812 2.152808 4.640187 3.338488 2.842191 5.690275 4.683435 5.468741 3.653185 1.077858 4.320548 4.373385 3.159705 5.465842 5.504132 5.958390 3.838323 6.008189 5.565831 6.613850 4.466253 5.767080 4.318120 5.195183 6.430231 5.791321 0.000000 4.868025 2.760086 4.928481 2.766959 2.887962 4.339195 4.881787 4.123515 2.617798 6.138392 5.607474 4.392458 2.168665 3.746103 1.080808 3.413596 3.844126 2.136742 3.882007 3.377186 2.164695 6.055065 6.742777 6.832742 6.217690 6.393292 5.106090 3.735137 5.358117 4.201284 4.302464 0.000000 4.887711 2.524098 5.512377 4.691179 5.863917 6.057948 4.698078 4.622990 3.928045 6.205422 4.075789 4.615145 2.144875 4.868313 3.397382 1.082985 6.516461 3.872183 2.153691 3.387426 4.426380 6.834660 6.585800 6.560541 4.585798 4.626113 2.999205 3.707955 5.127797 5.377626 4.361778 4.302658 0.000000 8.756527 5.408982 4.988996 3.130541 2.097699 2.155128 6.732445 5.273619 4.475161 7.379422 7.619482 7.124531 5.766722 3.142947 5.327789 6.995344 1.078632 6.273025 7.737215 7.406917 4.600112 7.033263 7.444655 8.426156 7.633261 8.643967 7.510536 7.034282 8.205868 6.755661 4.171801 4.522340 7.526738 0.000000 2.872699 4.599138 7.308891 5.077034 5.134488 6.232281 6.954163 6.425512 4.937124 8.298306 7.447435 6.182688 3.387712 5.780310 2.149457 3.871679 5.825923 1.082351 3.405135 2.151663 4.503120 8.271843 8.984477 8.839306 8.159689 8.088833 6.735608 5.297181 6.943361 6.061155 6.183245 2.452007 4.954527 6.310405 0.000000 2.876242 4.488800 7.744441 6.355637 7.256805 7.546386 6.859555 6.787157 5.766093 8.381656 6.409511 6.373815 3.394183 6.583071 3.883880 2.148467 7.865323 3.404704 1.082423 2.156716 5.955359 8.890463 8.901463 8.665028 7.031378 6.814762 5.353861 5.307971 6.798940 6.956945 6.245995 4.964394 2.487069 8.731625 4.299213 0.000000 C14H16ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.5668,-.3766,-.2672;.281,-.3414,.5983;3.5059,.2761,.3374;1.2534,1.6996,-.0495;1.3426,2.586,-1.0807;1.4668,3.654,.9102;2.6921,-1.9215,-.2375;2.5737,-.4115,-.0216;1.1981,.2668,-.2783;4.1277,-2.2379,-.6926;2.4289,-2.5944,1.1331;1.6895,-2.446,-1.2806;-1.0752,-.2923,.3223;1.3436,2.3527,1.1238;-1.6406,.4134,-.7367;-1.8762,-1.019,1.204;1.4655,3.7393,-.4517;-3.0246,.3817,-.9173;-3.2537,-1.0481,1.0269;-3.8142,-.345,-.037;.9404,.1248,-1.3301;4.3557,-1.7459,-1.6421;4.8615,-1.9165,.0483;4.2288,-3.317,-.8316;3.1236,-2.2219,1.89;2.5815,-3.6718,1.0254;1.4084,-2.4221,1.4766;.6534,-2.3054,-.9677;1.8524,-3.5181,-1.4153;1.8332,-1.9597,-2.2494;1.3044,1.8527,2.0779;-1.0408,.9918,-1.425;-1.4122,-1.5593,2.0198;1.5521,4.6712,-.9879;-3.4718,.927,-1.7383;-3.8789,-1.6125,1.7067; 0.4463162 0.1868459 0.1456387 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= 544 RedAO= T EigKep= 1.00D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.03D-07 NBFU= 543 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= 560 560 560 560 560 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1318.31406646773 -1318.31406647 1 1.313619424992e+03 -6.436069613633e+03 2.131650599122e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679850315 LenY= 3679531655 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3680501760 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. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.59D-14 1.00D-09 XBig12= 2.07D+02 7.48D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 3.75D+01 1.41D+00. 108 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 3.30D-01 6.37D-02. 108 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 1.70D-03 4.25D-03. 108 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 5.35D-06 2.15D-04. 94 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 9.87D-09 9.03D-06. 42 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.58D-11 5.15D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 2.32D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 679 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.823 14.200 272.821 8.187 -25.035 260.650 321.380 16.371 281.897 10.799 -28.978 284.141 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT43707.600S 2021-08-12T15:07:44.000 -101.55887 -19.18264 -19.14459 -14.41208 -14.35410 -14.32091 -10.29752 -10.28688 -10.25336 -10.24950 -10.24025 -10.23001 -10.19940 -10.19395 -10.19357 -10.19055 -10.18802 -10.16009 -10.15749 -10.15557 -9.47342 -7.23786 -7.22832 -7.22804 -1.11569 -1.08569 -1.07676 -0.91953 -0.89903 -0.86222 -0.84340 -0.82702 -0.77499 -0.76670 -0.72494 -0.68884 -0.68676 -0.65540 -0.64451 -0.63867 -0.61738 -0.59734 -0.57149 -0.55540 -0.53788 -0.50290 -0.49746 -0.49347 -0.48504 -0.47007 -0.46119 -0.45581 -0.44955 -0.44081 -0.43752 -0.42966 -0.41901 -0.41321 -0.40071 -0.39228 -0.38615 -0.38433 -0.37866 -0.37282 -0.36735 -0.35991 -0.35074 -0.33576 -0.33332 -0.32659 -0.32300 -0.31381 -0.30191 -0.28538 -0.27653 -0.27432 -0.24239 -0.05402 -0.03203 -0.02058 -0.01874 0.00299 0.00684 0.01431 0.01995 0.02309 0.02365 0.03442 0.03906 0.04002 0.04030 0.05004 0.05374 0.05789 0.05877 0.06078 0.06310 0.06709 0.07446 0.07597 0.07683 0.08580 0.08835 0.09247 0.09689 0.10228 0.10555 0.11085 0.11244 0.11391 0.11904 0.12216 0.12854 0.12978 0.13115 0.13430 0.13672 0.13914 0.14563 0.14828 0.15111 0.15663 0.16056 0.16399 0.16546 0.16977 0.17203 0.17712 0.17945 0.18282 0.18398 0.19065 0.19241 0.19489 0.20194 0.20406 0.20599 0.20901 0.21205 0.21522 0.21601 0.21677 0.21915 0.22338 0.22427 0.23044 0.23306 0.23320 0.23452 0.23791 0.23905 0.24582 0.24989 0.25107 0.25465 0.25867 0.26435 0.26625 0.27017 0.27373 0.27471 0.28159 0.28230 0.28498 0.28860 0.29340 0.29586 0.30093 0.30879 0.31073 0.31106 0.31957 0.32231 0.32407 0.33139 0.33502 0.34083 0.34426 0.34829 0.35275 0.35969 0.36842 0.37575 0.38119 0.39004 0.40391 0.40606 0.41097 0.41379 0.42184 0.43496 0.43861 0.44351 0.44744 0.45429 0.45847 0.46028 0.46350 0.47314 0.47891 0.49337 0.49710 0.50623 0.51476 0.52610 0.53574 0.54242 0.54461 0.55545 0.55932 0.56379 0.56858 0.57871 0.58661 0.58966 0.59815 0.60002 0.60397 0.61184 0.61742 0.62290 0.63283 0.63833 0.64489 0.65189 0.65554 0.66438 0.67417 0.67769 0.68128 0.68709 0.69299 0.70137 0.70652 0.71573 0.72052 0.72579 0.72757 0.73143 0.73350 0.74472 0.74727 0.75101 0.75353 0.76728 0.77418 0.78222 0.78990 0.79501 0.80359 0.81202 0.82093 0.82936 0.83845 0.84782 0.85199 0.85480 0.86007 0.86422 0.87077 0.87630 0.88233 0.88401 0.89489 0.90141 0.91694 0.92895 0.93133 0.93332 0.94988 0.95110 0.96193 0.96941 0.98198 0.98613 0.99213 1.00817 1.01772 1.02817 1.03404 1.05495 1.05761 1.07070 1.07400 1.08636 1.09994 1.10368 1.11142 1.12759 1.13665 1.14568 1.15800 1.17888 1.18042 1.19606 1.20139 1.21566 1.22446 1.23817 1.24798 1.26989 1.27518 1.29050 1.30573 1.31384 1.31688 1.33866 1.35043 1.36015 1.37042 1.38177 1.39691 1.40098 1.43017 1.45230 1.46392 1.46736 1.48148 1.48582 1.49659 1.50366 1.51643 1.52770 1.53727 1.54396 1.55445 1.56586 1.57078 1.58606 1.59006 1.60074 1.60789 1.61055 1.62101 1.62726 1.64623 1.65362 1.66280 1.66880 1.67635 1.68067 1.68633 1.69909 1.70963 1.71303 1.73946 1.74512 1.74700 1.76097 1.76711 1.76944 1.77454 1.78104 1.79154 1.79410 1.80692 1.81978 1.82655 1.85025 1.85491 1.86321 1.87810 1.89817 1.90506 1.91333 1.92149 1.93328 1.94250 1.95395 1.96450 1.96943 1.99549 2.00479 2.01588 2.02190 2.04068 2.05239 2.06684 2.07324 2.08497 2.09370 2.10708 2.12047 2.13461 2.15021 2.16530 2.18917 2.19677 2.21058 2.23028 2.25430 2.27399 2.28752 2.29251 2.30428 2.31789 2.33805 2.34691 2.36032 2.37010 2.39274 2.41378 2.42607 2.42952 2.44198 2.45014 2.46336 2.47121 2.49129 2.52597 2.53168 2.53442 2.53859 2.55082 2.55837 2.56234 2.56910 2.58239 2.58518 2.60522 2.61402 2.62713 2.64073 2.65247 2.65928 2.66720 2.68534 2.69331 2.70277 2.70723 2.71816 2.72355 2.73330 2.74113 2.75257 2.76153 2.77447 2.78240 2.79144 2.79522 2.80718 2.82275 2.83734 2.84568 2.85610 2.86387 2.87207 2.88958 2.90503 2.91818 2.92142 2.93345 2.93709 2.94886 2.97006 3.00935 3.01903 3.03647 3.04831 3.07143 3.07533 3.09088 3.11137 3.13627 3.16071 3.17684 3.19486 3.21039 3.22585 3.24991 3.25937 3.30463 3.32533 3.36110 3.38225 3.44415 3.47409 3.49884 3.53545 3.55499 3.58147 3.61110 3.64892 3.67755 3.69212 3.76816 3.78223 3.79845 3.80386 3.81141 3.81364 3.83601 3.84672 3.86978 3.88331 3.93387 3.97974 4.00710 4.06923 4.13479 4.15823 4.16496 4.20559 4.22591 4.26456 4.29688 4.33993 4.46086 4.64078 4.80255 4.84195 5.06757 5.10022 5.16675 5.27828 5.43394 5.46592 5.72159 5.82684 9.77278 23.57986 23.77457 23.81282 23.85016 23.90914 23.92777 23.95189 23.96088 23.97898 23.99226 23.99884 24.03772 24.09325 24.17226 25.82811 26.12714 26.58165 35.48684 35.52707 35.67520 49.96356 49.98554 215.76356 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 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.322895 0.086320 -0.265217 0.174380 -0.136368 -0.250917 0.610725 -0.190870 -0.173888 -0.585177 -0.537792 -0.694915 -0.477204 0.034248 -0.688758 0.155273 -0.019374 -0.501060 -0.760212 1.013791 0.244991 0.160843 0.166983 0.162559 0.171129 0.168090 0.170096 0.164877 0.172093 0.167909 0.207152 0.187622 0.177530 0.182686 0.188906 0.190654 -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 Cl O O N N N C C C C C C C C C C C C C C 0.322895 0.086320 -0.265217 0.174380 -0.136368 -0.250917 0.610725 -0.190870 0.071103 -0.094793 -0.028478 -0.190036 -0.477204 0.241400 -0.501136 0.332803 0.163312 -0.312154 -0.569558 1.013791 -0.00000 -2.26554840e-01 -2.38008286e+00 -4.62827426e-01 3.14822662e+02 1.42004509e+01 2.72820732e+02 8.18660918e+00 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Gaussian 16 12-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H16ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimefon/water/CONF1/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triadimefon CONF1 water 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 564 A 544 A 544 865 564 77 77 1672.5172019392 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 -0.0406666367 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.911574 0.000000 9.116124 3.293765 0.000000 7.132440 2.351691 2.692507 0.000000 7.561583 3.537722 3.467915 1.362805 0.000000 8.191650 4.179329 3.986990 2.187790 2.262696 0.000000 8.402192 3.001438 2.412899 3.900953 4.780153 5.822798 0.000000 8.144257 2.376039 1.212656 2.490132 3.409200 4.315321 1.529931 0.000000 6.795367 1.406869 2.388519 1.451967 2.458329 3.599725 2.650006 1.555136 0.000000 9.880642 4.478791 2.787060 4.917193 5.583675 6.660609 1.538813 2.490113 3.876548 0.000000 8.414922 3.158464 3.167486 4.606401 5.737440 6.326049 1.549384 2.473738 3.419635 2.519070 0.000000 7.613328 3.153334 3.650654 4.346490 5.047946 6.485373 1.539024 2.550771 2.933539 2.516709 2.528797 0.000000 4.530880 1.384860 4.616180 3.086718 4.012308 4.730863 4.142472 3.666994 2.416813 5.646642 4.270368 3.853710 0.000000 7.558846 2.943305 3.099325 1.345778 2.216799 1.324536 4.684002 3.235058 2.517487 5.667741 5.064772 5.378491 3.672689 0.000000 4.032237 2.458580 5.259174 3.240661 3.706514 4.782325 4.947076 4.353465 2.879216 6.348560 5.394865 4.422846 1.392563 4.015958 0.000000 4.024590 2.340836 5.603073 4.330764 5.345655 5.753168 4.874600 4.655375 3.647115 6.413157 4.584888 4.574236 1.395361 4.662741 2.423515 0.000000 8.150280 4.376881 4.096210 2.089772 1.319367 1.364561 5.796068 4.317628 3.487035 6.547614 6.599657 6.244597 4.827810 2.102299 4.559721 6.045575 0.000000 2.731324 3.707665 6.650724 4.559711 4.894700 5.849877 6.200603 5.724734 4.272286 7.620181 6.542342 5.509108 2.406450 5.208821 1.396052 2.789331 5.625969 0.000000 2.734201 3.630053 6.922443 5.387164 6.226895 6.663835 6.141185 5.955092 4.821897 7.671787 5.890225 5.631500 2.411139 5.719201 2.801459 1.389146 6.883010 2.424147 0.000000 1.767915 4.144175 7.355862 5.464447 6.022628 6.691642 6.697582 6.388262 5.055213 8.190581 6.738379 6.020910 2.762966 5.935233 2.406036 2.397937 6.687909 1.387929 1.392972 0.000000 6.612467 2.090624 3.063467 2.053788 2.506336 4.213296 2.906772 2.160438 1.092166 4.018322 3.959416 2.678139 2.639504 3.338803 2.664075 3.957647 3.756586 3.994733 4.951934 4.949661 0.000000 10.110416 4.857435 2.954488 4.902256 5.306549 6.634669 2.184290 2.753555 3.985147 1.093439 3.483362 2.780205 5.955321 5.789713 6.437232 6.889453 6.313230 7.714950 8.094007 8.443087 3.906487 0.000000 10.546021 4.874806 2.593973 5.109185 5.824931 6.580046 2.188087 2.739268 4.277136 1.091210 2.748342 3.479664 6.160887 5.635381 6.951383 6.894686 6.615872 8.270654 8.219925 8.817232 4.630465 1.772680 0.000000 10.242949 5.146239 3.847025 5.884812 6.575567 7.697900 2.159120 3.440546 4.726017 1.092712 2.760690 2.721857 6.213884 6.655290 6.955217 6.833393 7.587542 8.142442 8.036769 8.611278 4.786196 1.772398 1.770853 0.000000 9.142314 3.644936 2.965954 4.757889 5.925675 6.183183 2.191547 2.689644 3.821430 2.770958 1.092893 3.487161 4.879679 4.968130 6.045076 5.188056 6.615775 7.242960 6.541648 7.441081 4.543410 3.770988 2.550515 3.134934 0.000000 8.883862 4.070170 4.112655 5.636566 6.717951 7.411060 2.161181 3.424287 4.373353 2.719943 1.093430 2.759681 5.028561 6.151122 6.133504 5.190387 7.638785 7.185577 6.397892 7.287035 4.759748 3.737943 3.038761 2.507549 1.773102 0.000000 7.475148 2.524225 3.602379 4.397802 5.623604 6.102718 2.199213 2.764906 3.217764 3.483300 1.090498 2.771612 3.469366 4.788172 4.715418 3.582116 6.456267 5.765682 4.881111 5.820717 3.818745 4.343918 3.770800 3.752745 1.775671 1.772439 0.000000 6.549971 2.539404 4.062530 4.152511 4.941067 6.301087 2.199310 2.858286 2.718181 3.485756 2.765742 1.091361 2.950405 5.152539 3.564832 3.573543 6.120808 4.555319 4.563445 4.966821 2.473782 3.804553 4.346402 3.718221 3.778337 3.091394 2.560915 0.000000 8.138263 4.076144 4.494612 5.426607 6.134465 7.549540 2.154388 3.480442 4.005771 2.708847 2.771209 1.092677 4.689919 6.416470 5.302633 5.196958 7.331225 6.264263 6.175541 6.639168 3.756206 3.075458 3.709668 2.455292 3.771117 2.551853 3.124307 1.763038 0.000000 7.822731 3.624540 3.806309 4.308859 4.719133 6.452234 2.187881 2.812195 3.040711 2.786649 3.492656 1.093431 4.225197 5.496763 4.470704 5.154622 5.987080 5.554708 6.118948 6.276554 2.446862 2.603352 3.801526 3.096978 4.343809 3.770278 3.778481 1.775956 1.767619 0.000000 7.594862 2.837376 3.218900 2.133445 3.242812 2.152808 4.640187 3.338488 2.842191 5.690275 4.683435 5.468741 3.653185 1.077858 4.320548 4.373385 3.159705 5.465842 5.504132 5.958390 3.838323 6.008189 5.565831 6.613850 4.466253 5.767080 4.318120 5.195183 6.430231 5.791321 0.000000 4.868025 2.760086 4.928481 2.766959 2.887962 4.339195 4.881787 4.123515 2.617798 6.138392 5.607474 4.392458 2.168665 3.746103 1.080808 3.413596 3.844126 2.136742 3.882007 3.377186 2.164695 6.055065 6.742777 6.832742 6.217690 6.393292 5.106090 3.735137 5.358117 4.201284 4.302464 0.000000 4.887711 2.524098 5.512377 4.691179 5.863917 6.057948 4.698078 4.622990 3.928045 6.205422 4.075789 4.615145 2.144875 4.868313 3.397382 1.082985 6.516461 3.872183 2.153691 3.387426 4.426380 6.834660 6.585800 6.560541 4.585798 4.626113 2.999205 3.707955 5.127797 5.377626 4.361778 4.302658 0.000000 8.756527 5.408982 4.988996 3.130541 2.097699 2.155128 6.732445 5.273619 4.475161 7.379422 7.619482 7.124531 5.766722 3.142947 5.327789 6.995344 1.078632 6.273025 7.737215 7.406917 4.600112 7.033263 7.444655 8.426156 7.633261 8.643967 7.510536 7.034282 8.205868 6.755661 4.171801 4.522340 7.526738 0.000000 2.872699 4.599138 7.308891 5.077034 5.134488 6.232281 6.954163 6.425512 4.937124 8.298306 7.447435 6.182688 3.387712 5.780310 2.149457 3.871679 5.825923 1.082351 3.405135 2.151663 4.503120 8.271843 8.984477 8.839306 8.159689 8.088833 6.735608 5.297181 6.943361 6.061155 6.183245 2.452007 4.954527 6.310405 0.000000 2.876242 4.488800 7.744441 6.355637 7.256805 7.546386 6.859555 6.787157 5.766093 8.381656 6.409511 6.373815 3.394183 6.583071 3.883880 2.148467 7.865323 3.404704 1.082423 2.156716 5.955359 8.890463 8.901463 8.665028 7.031378 6.814762 5.353861 5.307971 6.798940 6.956945 6.245995 4.964394 2.487069 8.731625 4.299213 0.000000 C14H16ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.5668,-.3766,-.2672;.281,-.3414,.5983;3.5059,.2761,.3374;1.2534,1.6996,-.0495;1.3426,2.586,-1.0807;1.4668,3.654,.9102;2.6921,-1.9215,-.2375;2.5737,-.4115,-.0216;1.1981,.2668,-.2783;4.1277,-2.2379,-.6926;2.4289,-2.5944,1.1331;1.6895,-2.446,-1.2806;-1.0752,-.2923,.3223;1.3436,2.3527,1.1238;-1.6406,.4134,-.7367;-1.8762,-1.019,1.204;1.4655,3.7393,-.4517;-3.0246,.3817,-.9173;-3.2537,-1.0481,1.0269;-3.8142,-.345,-.037;.9404,.1248,-1.3301;4.3557,-1.7459,-1.6421;4.8615,-1.9165,.0483;4.2288,-3.317,-.8316;3.1236,-2.2219,1.89;2.5815,-3.6718,1.0254;1.4084,-2.4221,1.4766;.6534,-2.3054,-.9677;1.8524,-3.5181,-1.4153;1.8332,-1.9597,-2.2494;1.3044,1.8527,2.0779;-1.0408,.9918,-1.425;-1.4122,-1.5593,2.0198;1.5521,4.6712,-.9879;-3.4718,.927,-1.7383;-3.8789,-1.6125,1.7067; 0.4463162 0.1868459 0.1456387 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= 544 RedAO= T EigKep= 1.00D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.03D-07 NBFU= 543 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= 560 560 560 560 560 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1318.31406646771 -1318.31406646766 0.000000000055 -1318.31406647 2 1.313619425651e+03 -6.436069613491e+03 2.131650598321e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679850315 LenY= 3679531655 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. PT726.700S 2021-08-12T15:08:33.000 -101.55887 -19.18264 -19.14459 -14.41208 -14.35410 -14.32091 -10.29752 -10.28688 -10.25336 -10.24950 -10.24025 -10.23001 -10.19940 -10.19395 -10.19357 -10.19055 -10.18802 -10.16009 -10.15749 -10.15557 -9.47342 -7.23786 -7.22832 -7.22804 -1.11569 -1.08569 -1.07676 -0.91953 -0.89903 -0.86222 -0.84340 -0.82702 -0.77499 -0.76670 -0.72494 -0.68884 -0.68676 -0.65540 -0.64451 -0.63867 -0.61738 -0.59734 -0.57149 -0.55540 -0.53788 -0.50290 -0.49746 -0.49347 -0.48504 -0.47007 -0.46119 -0.45581 -0.44955 -0.44081 -0.43752 -0.42966 -0.41901 -0.41321 -0.40071 -0.39228 -0.38615 -0.38433 -0.37866 -0.37282 -0.36735 -0.35991 -0.35074 -0.33576 -0.33332 -0.32659 -0.32300 -0.31381 -0.30191 -0.28538 -0.27653 -0.27432 -0.24239 -0.05402 -0.03203 -0.02058 -0.01874 0.00299 0.00684 0.01431 0.01995 0.02309 0.02365 0.03442 0.03906 0.04002 0.04030 0.05004 0.05374 0.05789 0.05877 0.06078 0.06310 0.06709 0.07446 0.07597 0.07683 0.08580 0.08835 0.09247 0.09689 0.10228 0.10555 0.11085 0.11244 0.11391 0.11904 0.12216 0.12854 0.12978 0.13115 0.13430 0.13672 0.13914 0.14563 0.14828 0.15111 0.15663 0.16056 0.16399 0.16546 0.16977 0.17203 0.17712 0.17945 0.18282 0.18398 0.19065 0.19241 0.19489 0.20194 0.20406 0.20599 0.20901 0.21205 0.21522 0.21601 0.21677 0.21915 0.22338 0.22427 0.23044 0.23306 0.23320 0.23452 0.23791 0.23905 0.24582 0.24989 0.25107 0.25465 0.25867 0.26435 0.26625 0.27017 0.27373 0.27471 0.28159 0.28230 0.28498 0.28860 0.29340 0.29586 0.30093 0.30879 0.31073 0.31106 0.31957 0.32231 0.32407 0.33139 0.33502 0.34083 0.34426 0.34829 0.35275 0.35969 0.36842 0.37575 0.38119 0.39004 0.40391 0.40606 0.41097 0.41379 0.42184 0.43496 0.43861 0.44351 0.44744 0.45429 0.45847 0.46028 0.46350 0.47314 0.47891 0.49337 0.49710 0.50623 0.51476 0.52610 0.53574 0.54242 0.54461 0.55545 0.55932 0.56379 0.56858 0.57871 0.58661 0.58966 0.59815 0.60002 0.60397 0.61184 0.61742 0.62290 0.63283 0.63833 0.64489 0.65189 0.65554 0.66438 0.67417 0.67769 0.68128 0.68709 0.69299 0.70137 0.70652 0.71573 0.72052 0.72579 0.72757 0.73143 0.73350 0.74472 0.74727 0.75101 0.75353 0.76728 0.77418 0.78222 0.78990 0.79501 0.80359 0.81202 0.82093 0.82936 0.83845 0.84782 0.85199 0.85480 0.86007 0.86422 0.87077 0.87630 0.88233 0.88401 0.89489 0.90141 0.91694 0.92895 0.93133 0.93332 0.94988 0.95110 0.96193 0.96941 0.98198 0.98613 0.99213 1.00817 1.01772 1.02817 1.03404 1.05495 1.05761 1.07070 1.07400 1.08636 1.09994 1.10368 1.11142 1.12759 1.13665 1.14568 1.15800 1.17888 1.18042 1.19606 1.20139 1.21566 1.22446 1.23817 1.24798 1.26989 1.27518 1.29050 1.30573 1.31384 1.31688 1.33866 1.35043 1.36015 1.37042 1.38177 1.39691 1.40098 1.43017 1.45230 1.46392 1.46736 1.48148 1.48582 1.49659 1.50366 1.51643 1.52770 1.53727 1.54396 1.55445 1.56586 1.57078 1.58606 1.59006 1.60074 1.60789 1.61055 1.62101 1.62726 1.64623 1.65362 1.66280 1.66880 1.67635 1.68067 1.68633 1.69909 1.70963 1.71303 1.73946 1.74512 1.74700 1.76097 1.76711 1.76944 1.77454 1.78104 1.79154 1.79410 1.80692 1.81978 1.82655 1.85025 1.85491 1.86321 1.87810 1.89817 1.90506 1.91333 1.92149 1.93328 1.94250 1.95395 1.96450 1.96943 1.99549 2.00479 2.01588 2.02190 2.04068 2.05239 2.06684 2.07324 2.08497 2.09370 2.10708 2.12047 2.13461 2.15021 2.16530 2.18917 2.19677 2.21058 2.23028 2.25430 2.27399 2.28752 2.29251 2.30428 2.31789 2.33805 2.34691 2.36032 2.37010 2.39274 2.41378 2.42607 2.42952 2.44198 2.45014 2.46336 2.47121 2.49129 2.52597 2.53168 2.53442 2.53859 2.55082 2.55837 2.56234 2.56910 2.58239 2.58518 2.60522 2.61402 2.62713 2.64073 2.65247 2.65928 2.66720 2.68534 2.69332 2.70277 2.70723 2.71816 2.72355 2.73330 2.74113 2.75257 2.76153 2.77447 2.78240 2.79144 2.79522 2.80718 2.82275 2.83734 2.84568 2.85610 2.86387 2.87207 2.88958 2.90503 2.91818 2.92142 2.93345 2.93709 2.94886 2.97006 3.00935 3.01903 3.03647 3.04831 3.07143 3.07533 3.09088 3.11137 3.13627 3.16071 3.17684 3.19486 3.21039 3.22585 3.24991 3.25937 3.30463 3.32533 3.36110 3.38225 3.44415 3.47409 3.49884 3.53545 3.55499 3.58147 3.61110 3.64892 3.67755 3.69212 3.76816 3.78223 3.79845 3.80386 3.81141 3.81364 3.83601 3.84672 3.86978 3.88331 3.93387 3.97974 4.00710 4.06923 4.13479 4.15823 4.16496 4.20559 4.22591 4.26456 4.29688 4.33993 4.46086 4.64078 4.80255 4.84195 5.06757 5.10022 5.16675 5.27828 5.43394 5.46592 5.72159 5.82684 9.77278 23.57986 23.77457 23.81282 23.85016 23.90914 23.92777 23.95189 23.96088 23.97898 23.99226 23.99884 24.03772 24.09325 24.17226 25.82811 26.12714 26.58165 35.48684 35.52707 35.67520 49.96356 49.98554 215.76356 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 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.322895 0.086320 -0.265217 0.174380 -0.136368 -0.250917 0.610725 -0.190870 -0.173888 -0.585177 -0.537792 -0.694915 -0.477204 0.034248 -0.688758 0.155273 -0.019374 -0.501060 -0.760212 1.013791 0.244991 0.160843 0.166983 0.162559 0.171129 0.168090 0.170096 0.164877 0.172093 0.167909 0.207152 0.187622 0.177530 0.182686 0.188906 0.190654 0.00000 -0.5758 -6.0496 -1.1764 6.1897 -151.7719 -131.8911 -121.5458 -13.4465 -5.2773 -8.8181 -16.7023 3.1785 13.5238 -13.4465 -5.2773 -8.8181 24.8381 -57.0873 10.4608 -3.4849 -35.0859 -4.5799 -7.6044 -14.9125 -32.9649 6.8080 -7118.6958 -2773.4897 -651.1695 -109.5399 -57.2070 -92.9008 -205.5443 12.3977 -13.7576 -1524.5203 -1150.2947 -602.2232 -65.3888 -72.0229 -10.9817 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FLEROVIO PAULAPLA 2021-08-12T00:00:00.000 0 Wavefunction triadimefon CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1318.3140665 RMSD=4.933e-09 Dipole=0.1552118,-2.3871656,0.4557222 Quadrupole=-11.8495694,1.6675107,10.1820588,10.5587189,-3.3760311,6.5147226 PG=C01 [X(C14H16Cl1N3O2)] 0 5.4486302051 -0.626514436 0.1822449283 0 -0.4065171317 -0.3987212148 -0.6001052258 0 -3.6054547051 0.3231418822 -0.2925361351 0 -1.3024354479 1.6715238861 0.0646238237 0 -1.3480778597 2.558265422 1.0984730154 0 -1.4654825757 3.6339053423 -0.8887384472 0 -2.8558996804 -1.9010311724 0.2672003092 0 -2.6913020139 -0.39527325 0.0520503652 0 -1.2907473891 0.2372609459 0.2903680319 0 -4.2944231537 -2.1713714543 0.7420806334 0 -2.6342156343 -2.5793758168 -1.1080430825 0 -1.8562878926 -2.4601795328 1.2951707238 0 0.9543172514 -0.3945098059 -0.3432998734 0 -1.3878407957 2.3296424953 -1.1061468073 0 1.5574217119 0.2901359177 0.7087255082 0 1.7186305502 -1.145087192 -1.2374425085 0 -1.4421753485 3.7162083599 0.4731392585 0 2.9420229365 0.2129006224 0.8695808827 0 3.096814806 -1.21950337 -1.0799689742 0 3.6949409793 -0.5372602461 -0.0230103666 0 -1.0230593483 0.0846794765 1.3381698454 0 -4.4928477252 -1.6741616296 1.6955056251 0 -5.0277299042 -1.8246456356 0.0121611269 0 -4.4288058016 -3.2468863248 0.88074685 0 -3.3269984976 -2.1827809059 -1.8544880749 0 -2.8203157303 -3.6514135037 -0.9999224356 0 -1.6135600868 -2.4396714265 -1.4657159462 0 -0.8207218558 -2.3528412079 0.9678311509 0 -2.0522315709 -3.5266059118 1.4303910028 0 -1.9703727279 -1.9714571058 2.2666261728 0 -1.3784954754 1.8306829752 -2.0615156307 0 0.9865384414 0.8864106687 1.406360502 0 1.22575704 -1.6682853821 -2.0475021764 0 -1.4906605311 4.6493267518 1.0120145643 0 3.4183511027 0.7416647535 1.6850590605 0 3.6935828262 -1.8026617635 -1.7694865311 Gaussian 16 12-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H16ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4486,-.6265,.1822;-.4065,-.3987,-.6001;-3.6055,.3231,-.2925;-1.3024,1.6715,.0646;-1.3481,2.5583,1.0985;-1.4655,3.6339,-.8887;-2.8559,-1.901,.2672;-2.6913,-.3953,.052;-1.2907,.2373,.2904;-4.2944,-2.1714,.7421;-2.6342,-2.5794,-1.108;-1.8563,-2.4602,1.2952;.9543,-.3945,-.3433;-1.3878,2.3296,-1.1061;1.5574,.2901,.7087;1.7186,-1.1451,-1.2374;-1.4422,3.7162,.4731;2.942,.2129,.8696;3.0968,-1.2195,-1.08;3.6949,-.5373,-.023;-1.0231,.0847,1.3382;-4.4928,-1.6742,1.6955;-5.0277,-1.8246,.0122;-4.4288,-3.2469,.8807;-3.327,-2.1828,-1.8545;-2.8203,-3.6514,-.9999;-1.6136,-2.4397,-1.4657;-.8207,-2.3528,.9678;-2.0522,-3.5266,1.4304;-1.9704,-1.9715,2.2666;-1.3785,1.8307,-2.0615;.9865,.8864,1.4064;1.2258,-1.6683,-2.0475;-1.4907,4.6493,1.012;3.4184,.7417,1.6851;3.6936,-1.8027,-1.7695; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimefon/water/CONF1/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 triadimefon CONF1 water 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 564 A 544 A 544 865 564 77 77 1672.5172019392 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 -0.0406666367 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.911574 0.000000 9.116124 3.293765 0.000000 7.132440 2.351691 2.692507 0.000000 7.561583 3.537722 3.467915 1.362805 0.000000 8.191650 4.179329 3.986990 2.187790 2.262696 0.000000 8.402192 3.001438 2.412899 3.900953 4.780153 5.822798 0.000000 8.144257 2.376039 1.212656 2.490132 3.409200 4.315321 1.529931 0.000000 6.795367 1.406869 2.388519 1.451967 2.458329 3.599725 2.650006 1.555136 0.000000 9.880642 4.478791 2.787060 4.917193 5.583675 6.660609 1.538813 2.490113 3.876548 0.000000 8.414922 3.158464 3.167486 4.606401 5.737440 6.326049 1.549384 2.473738 3.419635 2.519070 0.000000 7.613328 3.153334 3.650654 4.346490 5.047946 6.485373 1.539024 2.550771 2.933539 2.516709 2.528797 0.000000 4.530880 1.384860 4.616180 3.086718 4.012308 4.730863 4.142472 3.666994 2.416813 5.646642 4.270368 3.853710 0.000000 7.558846 2.943305 3.099325 1.345778 2.216799 1.324536 4.684002 3.235058 2.517487 5.667741 5.064772 5.378491 3.672689 0.000000 4.032237 2.458580 5.259174 3.240661 3.706514 4.782325 4.947076 4.353465 2.879216 6.348560 5.394865 4.422846 1.392563 4.015958 0.000000 4.024590 2.340836 5.603073 4.330764 5.345655 5.753168 4.874600 4.655375 3.647115 6.413157 4.584888 4.574236 1.395361 4.662741 2.423515 0.000000 8.150280 4.376881 4.096210 2.089772 1.319367 1.364561 5.796068 4.317628 3.487035 6.547614 6.599657 6.244597 4.827810 2.102299 4.559721 6.045575 0.000000 2.731324 3.707665 6.650724 4.559711 4.894700 5.849877 6.200603 5.724734 4.272286 7.620181 6.542342 5.509108 2.406450 5.208821 1.396052 2.789331 5.625969 0.000000 2.734201 3.630053 6.922443 5.387164 6.226895 6.663835 6.141185 5.955092 4.821897 7.671787 5.890225 5.631500 2.411139 5.719201 2.801459 1.389146 6.883010 2.424147 0.000000 1.767915 4.144175 7.355862 5.464447 6.022628 6.691642 6.697582 6.388262 5.055213 8.190581 6.738379 6.020910 2.762966 5.935233 2.406036 2.397937 6.687909 1.387929 1.392972 0.000000 6.612467 2.090624 3.063467 2.053788 2.506336 4.213296 2.906772 2.160438 1.092166 4.018322 3.959416 2.678139 2.639504 3.338803 2.664075 3.957647 3.756586 3.994733 4.951934 4.949661 0.000000 10.110416 4.857435 2.954488 4.902256 5.306549 6.634669 2.184290 2.753555 3.985147 1.093439 3.483362 2.780205 5.955321 5.789713 6.437232 6.889453 6.313230 7.714950 8.094007 8.443087 3.906487 0.000000 10.546021 4.874806 2.593973 5.109185 5.824931 6.580046 2.188087 2.739268 4.277136 1.091210 2.748342 3.479664 6.160887 5.635381 6.951383 6.894686 6.615872 8.270654 8.219925 8.817232 4.630465 1.772680 0.000000 10.242949 5.146239 3.847025 5.884812 6.575567 7.697900 2.159120 3.440546 4.726017 1.092712 2.760690 2.721857 6.213884 6.655290 6.955217 6.833393 7.587542 8.142442 8.036769 8.611278 4.786196 1.772398 1.770853 0.000000 9.142314 3.644936 2.965954 4.757889 5.925675 6.183183 2.191547 2.689644 3.821430 2.770958 1.092893 3.487161 4.879679 4.968130 6.045076 5.188056 6.615775 7.242960 6.541648 7.441081 4.543410 3.770988 2.550515 3.134934 0.000000 8.883862 4.070170 4.112655 5.636566 6.717951 7.411060 2.161181 3.424287 4.373353 2.719943 1.093430 2.759681 5.028561 6.151122 6.133504 5.190387 7.638785 7.185577 6.397892 7.287035 4.759748 3.737943 3.038761 2.507549 1.773102 0.000000 7.475148 2.524225 3.602379 4.397802 5.623604 6.102718 2.199213 2.764906 3.217764 3.483300 1.090498 2.771612 3.469366 4.788172 4.715418 3.582116 6.456267 5.765682 4.881111 5.820717 3.818745 4.343918 3.770800 3.752745 1.775671 1.772439 0.000000 6.549971 2.539404 4.062530 4.152511 4.941067 6.301087 2.199310 2.858286 2.718181 3.485756 2.765742 1.091361 2.950405 5.152539 3.564832 3.573543 6.120808 4.555319 4.563445 4.966821 2.473782 3.804553 4.346402 3.718221 3.778337 3.091394 2.560915 0.000000 8.138263 4.076144 4.494612 5.426607 6.134465 7.549540 2.154388 3.480442 4.005771 2.708847 2.771209 1.092677 4.689919 6.416470 5.302633 5.196958 7.331225 6.264263 6.175541 6.639168 3.756206 3.075458 3.709668 2.455292 3.771117 2.551853 3.124307 1.763038 0.000000 7.822731 3.624540 3.806309 4.308859 4.719133 6.452234 2.187881 2.812195 3.040711 2.786649 3.492656 1.093431 4.225197 5.496763 4.470704 5.154622 5.987080 5.554708 6.118948 6.276554 2.446862 2.603352 3.801526 3.096978 4.343809 3.770278 3.778481 1.775956 1.767619 0.000000 7.594862 2.837376 3.218900 2.133445 3.242812 2.152808 4.640187 3.338488 2.842191 5.690275 4.683435 5.468741 3.653185 1.077858 4.320548 4.373385 3.159705 5.465842 5.504132 5.958390 3.838323 6.008189 5.565831 6.613850 4.466253 5.767080 4.318120 5.195183 6.430231 5.791321 0.000000 4.868025 2.760086 4.928481 2.766959 2.887962 4.339195 4.881787 4.123515 2.617798 6.138392 5.607474 4.392458 2.168665 3.746103 1.080808 3.413596 3.844126 2.136742 3.882007 3.377186 2.164695 6.055065 6.742777 6.832742 6.217690 6.393292 5.106090 3.735137 5.358117 4.201284 4.302464 0.000000 4.887711 2.524098 5.512377 4.691179 5.863917 6.057948 4.698078 4.622990 3.928045 6.205422 4.075789 4.615145 2.144875 4.868313 3.397382 1.082985 6.516461 3.872183 2.153691 3.387426 4.426380 6.834660 6.585800 6.560541 4.585798 4.626113 2.999205 3.707955 5.127797 5.377626 4.361778 4.302658 0.000000 8.756527 5.408982 4.988996 3.130541 2.097699 2.155128 6.732445 5.273619 4.475161 7.379422 7.619482 7.124531 5.766722 3.142947 5.327789 6.995344 1.078632 6.273025 7.737215 7.406917 4.600112 7.033263 7.444655 8.426156 7.633261 8.643967 7.510536 7.034282 8.205868 6.755661 4.171801 4.522340 7.526738 0.000000 2.872699 4.599138 7.308891 5.077034 5.134488 6.232281 6.954163 6.425512 4.937124 8.298306 7.447435 6.182688 3.387712 5.780310 2.149457 3.871679 5.825923 1.082351 3.405135 2.151663 4.503120 8.271843 8.984477 8.839306 8.159689 8.088833 6.735608 5.297181 6.943361 6.061155 6.183245 2.452007 4.954527 6.310405 0.000000 2.876242 4.488800 7.744441 6.355637 7.256805 7.546386 6.859555 6.787157 5.766093 8.381656 6.409511 6.373815 3.394183 6.583071 3.883880 2.148467 7.865323 3.404704 1.082423 2.156716 5.955359 8.890463 8.901463 8.665028 7.031378 6.814762 5.353861 5.307971 6.798940 6.956945 6.245995 4.964394 2.487069 8.731625 4.299213 0.000000 C14H16ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.5668,-.3766,-.2672;.281,-.3414,.5983;3.5059,.2761,.3374;1.2534,1.6996,-.0495;1.3426,2.586,-1.0807;1.4668,3.654,.9102;2.6921,-1.9215,-.2375;2.5737,-.4115,-.0216;1.1981,.2668,-.2783;4.1277,-2.2379,-.6926;2.4289,-2.5944,1.1331;1.6895,-2.446,-1.2806;-1.0752,-.2923,.3223;1.3436,2.3527,1.1238;-1.6406,.4134,-.7367;-1.8762,-1.019,1.204;1.4655,3.7393,-.4517;-3.0246,.3817,-.9173;-3.2537,-1.0481,1.0269;-3.8142,-.345,-.037;.9404,.1248,-1.3301;4.3557,-1.7459,-1.6421;4.8615,-1.9165,.0483;4.2288,-3.317,-.8316;3.1236,-2.2219,1.89;2.5815,-3.6718,1.0254;1.4084,-2.4221,1.4766;.6534,-2.3054,-.9677;1.8524,-3.5181,-1.4153;1.8332,-1.9597,-2.2494;1.3044,1.8527,2.0779;-1.0408,.9918,-1.425;-1.4122,-1.5593,2.0198;1.5521,4.6712,-.9879;-3.4718,.927,-1.7383;-3.8789,-1.6125,1.7067; 0.4463162 0.1868459 0.1456387 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= 544 RedAO= T EigKep= 1.00D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.03D-07 NBFU= 543 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= 560 560 560 560 560 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1318.31406646771 -1318.31406646769 0.000000000020 -1318.31406647 2 1.313619425651e+03 -6.436069613491e+03 2.131650598321e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679850315 LenY= 3679531655 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2998 288.35 0.0022 0.000 74 78 -0.11829 75 78 0.45935 76 78 0.42040 77 78 -0.28503 -1318.15605094 2 Singlet-A 4.4927 275.97 0.0057 0.000 75 78 0.20432 76 78 0.18956 77 78 0.64269 3 Singlet-A 4.9401 250.97 0.0264 0.000 75 80 0.17322 76 80 -0.19709 77 79 0.64591 4 Singlet-A 5.4012 229.55 0.0029 0.000 74 78 0.48970 75 78 -0.25389 76 78 0.42052 77 80 0.10158 5 Singlet-A 5.4248 228.55 0.0005 0.000 77 80 0.10882 77 81 0.68736 6 Singlet-A 5.4874 225.94 0.0014 0.000 74 78 0.48134 75 78 0.40295 76 78 -0.30306 7 Singlet-A 5.5801 222.19 0.2472 0.000 75 79 -0.15965 76 78 -0.10350 76 79 0.19116 77 80 0.62801 8 Singlet-A 5.7476 215.72 0.0009 0.000 77 82 0.51128 77 83 0.43610 77 84 0.16735 9 Singlet-A 5.9929 206.89 0.0025 0.000 77 82 -0.40739 77 83 0.53612 77 84 -0.15287 10 Singlet-A 6.0099 206.30 0.0116 0.000 73 78 0.63949 73 81 0.16439 75 79 0.11333 76 79 0.10995 76 81 -0.10624 PT18277.500S 2021-08-12T15:27:42.000 -101.55887 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0.12978 0.13115 0.13430 0.13672 0.13914 0.14563 0.14828 0.15111 0.15663 0.16056 0.16399 0.16546 0.16977 0.17203 0.17712 0.17945 0.18282 0.18398 0.19065 0.19241 0.19489 0.20194 0.20406 0.20599 0.20901 0.21205 0.21522 0.21601 0.21677 0.21915 0.22338 0.22427 0.23044 0.23306 0.23320 0.23452 0.23791 0.23905 0.24582 0.24989 0.25107 0.25465 0.25867 0.26435 0.26625 0.27017 0.27373 0.27471 0.28159 0.28230 0.28498 0.28860 0.29340 0.29586 0.30093 0.30879 0.31073 0.31106 0.31957 0.32231 0.32407 0.33139 0.33502 0.34083 0.34426 0.34829 0.35275 0.35969 0.36842 0.37575 0.38119 0.39004 0.40391 0.40606 0.41097 0.41379 0.42184 0.43496 0.43861 0.44351 0.44744 0.45429 0.45847 0.46028 0.46350 0.47314 0.47891 0.49337 0.49710 0.50623 0.51476 0.52610 0.53574 0.54242 0.54461 0.55545 0.55932 0.56379 0.56858 0.57871 0.58661 0.58966 0.59815 0.60002 0.60397 0.61184 0.61742 0.62290 0.63283 0.63833 0.64489 0.65189 0.65554 0.66438 0.67417 0.67769 0.68128 0.68709 0.69299 0.70137 0.70652 0.71573 0.72052 0.72579 0.72757 0.73143 0.73350 0.74472 0.74727 0.75101 0.75353 0.76728 0.77418 0.78222 0.78990 0.79501 0.80359 0.81202 0.82093 0.82936 0.83845 0.84782 0.85199 0.85480 0.86007 0.86422 0.87077 0.87630 0.88233 0.88401 0.89489 0.90141 0.91694 0.92895 0.93133 0.93332 0.94988 0.95110 0.96193 0.96941 0.98198 0.98613 0.99213 1.00817 1.01772 1.02817 1.03404 1.05495 1.05761 1.07070 1.07400 1.08636 1.09994 1.10368 1.11142 1.12759 1.13665 1.14568 1.15800 1.17888 1.18042 1.19606 1.20139 1.21566 1.22446 1.23817 1.24798 1.26989 1.27518 1.29050 1.30573 1.31384 1.31688 1.33866 1.35043 1.36015 1.37042 1.38177 1.39691 1.40098 1.43017 1.45230 1.46392 1.46736 1.48148 1.48582 1.49659 1.50366 1.51643 1.52770 1.53727 1.54396 1.55445 1.56586 1.57078 1.58606 1.59006 1.60074 1.60789 1.61055 1.62101 1.62726 1.64623 1.65362 1.66280 1.66880 1.67635 1.68067 1.68633 1.69909 1.70963 1.71303 1.73946 1.74512 1.74700 1.76097 1.76711 1.76944 1.77454 1.78104 1.79154 1.79410 1.80692 1.81978 1.82655 1.85025 1.85491 1.86321 1.87810 1.89817 1.90506 1.91333 1.92149 1.93328 1.94250 1.95395 1.96450 1.96943 1.99549 2.00479 2.01588 2.02190 2.04068 2.05239 2.06684 2.07324 2.08497 2.09370 2.10708 2.12047 2.13461 2.15021 2.16530 2.18917 2.19677 2.21058 2.23028 2.25430 2.27399 2.28752 2.29251 2.30428 2.31789 2.33805 2.34691 2.36032 2.37010 2.39274 2.41378 2.42607 2.42952 2.44198 2.45014 2.46336 2.47121 2.49129 2.52597 2.53168 2.53442 2.53859 2.55082 2.55837 2.56234 2.56910 2.58239 2.58518 2.60522 2.61402 2.62713 2.64073 2.65247 2.65928 2.66720 2.68534 2.69332 2.70277 2.70723 2.71816 2.72355 2.73330 2.74113 2.75257 2.76153 2.77447 2.78240 2.79144 2.79522 2.80718 2.82275 2.83734 2.84568 2.85610 2.86387 2.87207 2.88958 2.90503 2.91818 2.92142 2.93345 2.93709 2.94886 2.97006 3.00935 3.01903 3.03647 3.04831 3.07143 3.07533 3.09088 3.11137 3.13627 3.16071 3.17684 3.19486 3.21039 3.22585 3.24991 3.25937 3.30463 3.32533 3.36110 3.38225 3.44415 3.47409 3.49884 3.53545 3.55499 3.58147 3.61110 3.64892 3.67755 3.69212 3.76816 3.78223 3.79845 3.80386 3.81141 3.81364 3.83601 3.84672 3.86978 3.88331 3.93387 3.97974 4.00710 4.06923 4.13479 4.15823 4.16496 4.20559 4.22591 4.26456 4.29688 4.33993 4.46086 4.64078 4.80255 4.84195 5.06757 5.10022 5.16675 5.27828 5.43394 5.46592 5.72159 5.82684 9.77278 23.57986 23.77457 23.81282 23.85016 23.90914 23.92777 23.95189 23.96088 23.97898 23.99226 23.99884 24.03772 24.09325 24.17226 25.82811 26.12714 26.58165 35.48684 35.52707 35.67520 49.96356 49.98554 215.76356 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 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.322895 0.086320 -0.265217 0.174380 -0.136368 -0.250917 0.610725 -0.190870 -0.173888 -0.585177 -0.537792 -0.694915 -0.477204 0.034248 -0.688758 0.155273 -0.019374 -0.501060 -0.760212 1.013791 0.244991 0.160843 0.166983 0.162559 0.171129 0.168090 0.170096 0.164877 0.172093 0.167909 0.207152 0.187622 0.177530 0.182686 0.188906 0.190654 0.00000 -0.5758 -6.0496 -1.1764 6.1897 -151.7719 -131.8911 -121.5458 -13.4465 -5.2773 -8.8181 -16.7023 3.1785 13.5238 -13.4465 -5.2773 -8.8181 24.8381 -57.0873 10.4608 -3.4849 -35.0859 -4.5799 -7.6044 -14.9125 -32.9649 6.8080 -7118.6958 -2773.4897 -651.1695 -109.5399 -57.2070 -92.9008 -205.5443 12.3977 -13.7576 -1524.5203 -1150.2947 -602.2232 -65.3888 -72.0229 -10.9817 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FLEROVIO PAULAPLA 2021-08-12T00:00:00.000 0 Electronic spectrum triadimefon CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1318.3140665 RMSD=4.946e-09 PG=C01 [X(C14H16Cl1N3O2)] 0 5.4486302051 -0.626514436 0.1822449283 0 -0.4065171317 -0.3987212148 -0.6001052258 0 -3.6054547051 0.3231418822 -0.2925361351 0 -1.3024354479 1.6715238861 0.0646238237 0 -1.3480778597 2.558265422 1.0984730154 0 -1.4654825757 3.6339053423 -0.8887384472 0 -2.8558996804 -1.9010311724 0.2672003092 0 -2.6913020139 -0.39527325 0.0520503652 0 -1.2907473891 0.2372609459 0.2903680319 0 -4.2944231537 -2.1713714543 0.7420806334 0 -2.6342156343 -2.5793758168 -1.1080430825 0 -1.8562878926 -2.4601795328 1.2951707238 0 0.9543172514 -0.3945098059 -0.3432998734 0 -1.3878407957 2.3296424953 -1.1061468073 0 1.5574217119 0.2901359177 0.7087255082 0 1.7186305502 -1.145087192 -1.2374425085 0 -1.4421753485 3.7162083599 0.4731392585 0 2.9420229365 0.2129006224 0.8695808827 0 3.096814806 -1.21950337 -1.0799689742 0 3.6949409793 -0.5372602461 -0.0230103666 0 -1.0230593483 0.0846794765 1.3381698454 0 -4.4928477252 -1.6741616296 1.6955056251 0 -5.0277299042 -1.8246456356 0.0121611269 0 -4.4288058016 -3.2468863248 0.88074685 0 -3.3269984976 -2.1827809059 -1.8544880749 0 -2.8203157303 -3.6514135037 -0.9999224356 0 -1.6135600868 -2.4396714265 -1.4657159462 0 -0.8207218558 -2.3528412079 0.9678311509 0 -2.0522315709 -3.5266059118 1.4303910028 0 -1.9703727279 -1.9714571058 2.2666261728 0 -1.3784954754 1.8306829752 -2.0615156307 0 0.9865384414 0.8864106687 1.406360502 0 1.22575704 -1.6682853821 -2.0475021764 0 -1.4906605311 4.6493267518 1.0120145643 0 3.4183511027 0.7416647535 1.6850590605 0 3.6935828262 -1.8026617635 -1.7694865311 Gaussian 16 12-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H16ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4486,-.6265,.1822;-.4065,-.3987,-.6001;-3.6055,.3231,-.2925;-1.3024,1.6715,.0646;-1.3481,2.5583,1.0985;-1.4655,3.6339,-.8887;-2.8559,-1.901,.2672;-2.6913,-.3953,.052;-1.2907,.2373,.2904;-4.2944,-2.1714,.7421;-2.6342,-2.5794,-1.108;-1.8563,-2.4602,1.2952;.9543,-.3945,-.3433;-1.3878,2.3296,-1.1061;1.5574,.2901,.7087;1.7186,-1.1451,-1.2374;-1.4422,3.7162,.4731;2.942,.2129,.8696;3.0968,-1.2195,-1.08;3.6949,-.5373,-.023;-1.0231,.0847,1.3382;-4.4928,-1.6742,1.6955;-5.0277,-1.8246,.0122;-4.4288,-3.2469,.8807;-3.327,-2.1828,-1.8545;-2.8203,-3.6514,-.9999;-1.6136,-2.4397,-1.4657;-.8207,-2.3528,.9678;-2.0522,-3.5266,1.4304;-1.9704,-1.9715,2.2666;-1.3785,1.8307,-2.0615;.9865,.8864,1.4064;1.2258,-1.6683,-2.0475;-1.4907,4.6493,1.012;3.4184,.7417,1.6851;3.6936,-1.8027,-1.7695; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimefon/water/CONF1/opt-b #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triadimefon CONF1 water 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1052 A 932 A 932 1353 1052 77 77 1672.5172019392 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 -0.0406666367 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.911574 0.000000 9.116124 3.293765 0.000000 7.132440 2.351691 2.692507 0.000000 7.561583 3.537722 3.467915 1.362805 0.000000 8.191650 4.179329 3.986990 2.187790 2.262696 0.000000 8.402192 3.001438 2.412899 3.900953 4.780153 5.822798 0.000000 8.144257 2.376039 1.212656 2.490132 3.409200 4.315321 1.529931 0.000000 6.795367 1.406869 2.388519 1.451967 2.458329 3.599725 2.650006 1.555136 0.000000 9.880642 4.478791 2.787060 4.917193 5.583675 6.660609 1.538813 2.490113 3.876548 0.000000 8.414922 3.158464 3.167486 4.606401 5.737440 6.326049 1.549384 2.473738 3.419635 2.519070 0.000000 7.613328 3.153334 3.650654 4.346490 5.047946 6.485373 1.539024 2.550771 2.933539 2.516709 2.528797 0.000000 4.530880 1.384860 4.616180 3.086718 4.012308 4.730863 4.142472 3.666994 2.416813 5.646642 4.270368 3.853710 0.000000 7.558846 2.943305 3.099325 1.345778 2.216799 1.324536 4.684002 3.235058 2.517487 5.667741 5.064772 5.378491 3.672689 0.000000 4.032237 2.458580 5.259174 3.240661 3.706514 4.782325 4.947076 4.353465 2.879216 6.348560 5.394865 4.422846 1.392563 4.015958 0.000000 4.024590 2.340836 5.603073 4.330764 5.345655 5.753168 4.874600 4.655375 3.647115 6.413157 4.584888 4.574236 1.395361 4.662741 2.423515 0.000000 8.150280 4.376881 4.096210 2.089772 1.319367 1.364561 5.796068 4.317628 3.487035 6.547614 6.599657 6.244597 4.827810 2.102299 4.559721 6.045575 0.000000 2.731324 3.707665 6.650724 4.559711 4.894700 5.849877 6.200603 5.724734 4.272286 7.620181 6.542342 5.509108 2.406450 5.208821 1.396052 2.789331 5.625969 0.000000 2.734201 3.630053 6.922443 5.387164 6.226895 6.663835 6.141185 5.955092 4.821897 7.671787 5.890225 5.631500 2.411139 5.719201 2.801459 1.389146 6.883010 2.424147 0.000000 1.767915 4.144175 7.355862 5.464447 6.022628 6.691642 6.697582 6.388262 5.055213 8.190581 6.738379 6.020910 2.762966 5.935233 2.406036 2.397937 6.687909 1.387929 1.392972 0.000000 6.612467 2.090624 3.063467 2.053788 2.506336 4.213296 2.906772 2.160438 1.092166 4.018322 3.959416 2.678139 2.639504 3.338803 2.664075 3.957647 3.756586 3.994733 4.951934 4.949661 0.000000 10.110416 4.857435 2.954488 4.902256 5.306549 6.634669 2.184290 2.753555 3.985147 1.093439 3.483362 2.780205 5.955321 5.789713 6.437232 6.889453 6.313230 7.714950 8.094007 8.443087 3.906487 0.000000 10.546021 4.874806 2.593973 5.109185 5.824931 6.580046 2.188087 2.739268 4.277136 1.091210 2.748342 3.479664 6.160887 5.635381 6.951383 6.894686 6.615872 8.270654 8.219925 8.817232 4.630465 1.772680 0.000000 10.242949 5.146239 3.847025 5.884812 6.575567 7.697900 2.159120 3.440546 4.726017 1.092712 2.760690 2.721857 6.213884 6.655290 6.955217 6.833393 7.587542 8.142442 8.036769 8.611278 4.786196 1.772398 1.770853 0.000000 9.142314 3.644936 2.965954 4.757889 5.925675 6.183183 2.191547 2.689644 3.821430 2.770958 1.092893 3.487161 4.879679 4.968130 6.045076 5.188056 6.615775 7.242960 6.541648 7.441081 4.543410 3.770988 2.550515 3.134934 0.000000 8.883862 4.070170 4.112655 5.636566 6.717951 7.411060 2.161181 3.424287 4.373353 2.719943 1.093430 2.759681 5.028561 6.151122 6.133504 5.190387 7.638785 7.185577 6.397892 7.287035 4.759748 3.737943 3.038761 2.507549 1.773102 0.000000 7.475148 2.524225 3.602379 4.397802 5.623604 6.102718 2.199213 2.764906 3.217764 3.483300 1.090498 2.771612 3.469366 4.788172 4.715418 3.582116 6.456267 5.765682 4.881111 5.820717 3.818745 4.343918 3.770800 3.752745 1.775671 1.772439 0.000000 6.549971 2.539404 4.062530 4.152511 4.941067 6.301087 2.199310 2.858286 2.718181 3.485756 2.765742 1.091361 2.950405 5.152539 3.564832 3.573543 6.120808 4.555319 4.563445 4.966821 2.473782 3.804553 4.346402 3.718221 3.778337 3.091394 2.560915 0.000000 8.138263 4.076144 4.494612 5.426607 6.134465 7.549540 2.154388 3.480442 4.005771 2.708847 2.771209 1.092677 4.689919 6.416470 5.302633 5.196958 7.331225 6.264263 6.175541 6.639168 3.756206 3.075458 3.709668 2.455292 3.771117 2.551853 3.124307 1.763038 0.000000 7.822731 3.624540 3.806309 4.308859 4.719133 6.452234 2.187881 2.812195 3.040711 2.786649 3.492656 1.093431 4.225197 5.496763 4.470704 5.154622 5.987080 5.554708 6.118948 6.276554 2.446862 2.603352 3.801526 3.096978 4.343809 3.770278 3.778481 1.775956 1.767619 0.000000 7.594862 2.837376 3.218900 2.133445 3.242812 2.152808 4.640187 3.338488 2.842191 5.690275 4.683435 5.468741 3.653185 1.077858 4.320548 4.373385 3.159705 5.465842 5.504132 5.958390 3.838323 6.008189 5.565831 6.613850 4.466253 5.767080 4.318120 5.195183 6.430231 5.791321 0.000000 4.868025 2.760086 4.928481 2.766959 2.887962 4.339195 4.881787 4.123515 2.617798 6.138392 5.607474 4.392458 2.168665 3.746103 1.080808 3.413596 3.844126 2.136742 3.882007 3.377186 2.164695 6.055065 6.742777 6.832742 6.217690 6.393292 5.106090 3.735137 5.358117 4.201284 4.302464 0.000000 4.887711 2.524098 5.512377 4.691179 5.863917 6.057948 4.698078 4.622990 3.928045 6.205422 4.075789 4.615145 2.144875 4.868313 3.397382 1.082985 6.516461 3.872183 2.153691 3.387426 4.426380 6.834660 6.585800 6.560541 4.585798 4.626113 2.999205 3.707955 5.127797 5.377626 4.361778 4.302658 0.000000 8.756527 5.408982 4.988996 3.130541 2.097699 2.155128 6.732445 5.273619 4.475161 7.379422 7.619482 7.124531 5.766722 3.142947 5.327789 6.995344 1.078632 6.273025 7.737215 7.406917 4.600112 7.033263 7.444655 8.426156 7.633261 8.643967 7.510536 7.034282 8.205868 6.755661 4.171801 4.522340 7.526738 0.000000 2.872699 4.599138 7.308891 5.077034 5.134488 6.232281 6.954163 6.425512 4.937124 8.298306 7.447435 6.182688 3.387712 5.780310 2.149457 3.871679 5.825923 1.082351 3.405135 2.151663 4.503120 8.271843 8.984477 8.839306 8.159689 8.088833 6.735608 5.297181 6.943361 6.061155 6.183245 2.452007 4.954527 6.310405 0.000000 2.876242 4.488800 7.744441 6.355637 7.256805 7.546386 6.859555 6.787157 5.766093 8.381656 6.409511 6.373815 3.394183 6.583071 3.883880 2.148467 7.865323 3.404704 1.082423 2.156716 5.955359 8.890463 8.901463 8.665028 7.031378 6.814762 5.353861 5.307971 6.798940 6.956945 6.245995 4.964394 2.487069 8.731625 4.299213 0.000000 C14H16ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.5668,-.3766,-.2672;.281,-.3414,.5983;3.5059,.2761,.3374;1.2534,1.6996,-.0495;1.3426,2.586,-1.0807;1.4668,3.654,.9102;2.6921,-1.9215,-.2375;2.5737,-.4115,-.0216;1.1981,.2668,-.2783;4.1277,-2.2379,-.6926;2.4289,-2.5944,1.1331;1.6895,-2.446,-1.2806;-1.0752,-.2923,.3223;1.3436,2.3527,1.1238;-1.6406,.4134,-.7367;-1.8762,-1.019,1.204;1.4655,3.7393,-.4517;-3.0246,.3817,-.9173;-3.2537,-1.0481,1.0269;-3.8142,-.345,-.037;.9404,.1248,-1.3301;4.3557,-1.7459,-1.6421;4.8615,-1.9165,.0483;4.2288,-3.317,-.8316;3.1236,-2.2219,1.89;2.5815,-3.6718,1.0254;1.4084,-2.4221,1.4766;.6534,-2.3054,-.9677;1.8524,-3.5181,-1.4153;1.8332,-1.9597,-2.2494;1.3044,1.8527,2.0779;-1.0408,.9918,-1.425;-1.4122,-1.5593,2.0198;1.5521,4.6712,-.9879;-3.4718,.927,-1.7383;-3.8789,-1.6125,1.7067; 0.4463162 0.1868459 0.1456387 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= 932 RedAO= T EigKep= 1.07D-06 NBF= 932 NBsUse= 930 1.00D-06 EigRej= 6.23D-07 NBFU= 930 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= 1036 1036 1036 1036 1036 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1318.31858652143 -1318.37686493571 -0.058278414278 -1318.37686934693 -0.000004411222 -1318.37716599306 -0.000296646131 -1318.37720462671 -0.000038633645 -1318.37720794570 -0.000003318993 -1318.37720832710 -0.000000381397 -1318.37720835614 -0.000000029042 -1318.37720836068 -0.000000004545 -1318.37720836113 -0.000000000442 -1318.37720836087 0.000000000255 -1318.37720836098 -0.000000000107 -1318.37720836 12 1.313336369078e+03 -6.436170023112e+03 2.131970922622e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3678261899 LenY= 3677154143 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. PT19162.600S 2021-08-12T15:47:43.000 -101.55676 -19.18160 -19.14303 -14.41012 -14.35238 -14.31935 -10.29433 -10.28391 -10.25110 -10.24683 -10.23804 -10.22778 -10.19805 -10.19209 -10.19173 -10.18865 -10.18614 -10.15895 -10.15617 -10.15433 -9.47144 -7.23517 -7.22672 -7.22644 -1.11162 -1.08140 -1.07253 -0.91599 -0.89598 -0.85885 -0.84061 -0.82580 -0.77258 -0.76424 -0.72263 -0.68824 -0.68604 -0.65307 -0.64223 -0.63630 -0.61526 -0.59538 -0.56935 -0.55331 -0.53577 -0.50110 -0.49594 -0.49153 -0.48281 -0.46871 -0.45973 -0.45436 -0.44842 -0.43911 -0.43588 -0.42854 -0.41825 -0.41221 -0.39933 -0.39044 -0.38544 -0.38369 -0.37805 -0.37216 -0.36687 -0.35869 -0.34953 -0.33531 -0.33283 -0.32602 -0.32205 -0.31269 -0.30080 -0.28410 -0.27573 -0.27342 -0.24153 -0.05266 -0.03234 -0.02103 -0.01787 0.00107 0.00576 0.01286 0.01856 0.02227 0.02317 0.03333 0.03753 0.03845 0.03866 0.04871 0.05229 0.05656 0.05712 0.05923 0.06168 0.06601 0.07314 0.07476 0.07551 0.08431 0.08689 0.09052 0.09482 0.10029 0.10408 0.10910 0.11064 0.11250 0.11700 0.11993 0.12652 0.12818 0.12997 0.13155 0.13447 0.13662 0.14191 0.14561 0.14892 0.15451 0.15897 0.16005 0.16148 0.16657 0.16914 0.17297 0.17447 0.18016 0.18061 0.18423 0.18734 0.19065 0.19571 0.19743 0.20149 0.20334 0.20510 0.20713 0.20998 0.21050 0.21291 0.21500 0.21734 0.22255 0.22646 0.22671 0.22917 0.22997 0.23241 0.24040 0.24206 0.24408 0.24748 0.24860 0.25232 0.25832 0.26104 0.26190 0.26662 0.26751 0.27251 0.27537 0.27624 0.28220 0.28723 0.28842 0.29408 0.29595 0.29901 0.30446 0.30867 0.31168 0.31375 0.31625 0.32115 0.32598 0.32989 0.33249 0.33571 0.34201 0.34497 0.35199 0.35629 0.35717 0.36912 0.36983 0.37505 0.37697 0.38103 0.38802 0.38944 0.39150 0.39911 0.40137 0.40394 0.40731 0.41479 0.41866 0.42074 0.42774 0.43072 0.43651 0.43997 0.44459 0.44785 0.45185 0.45396 0.45471 0.46090 0.46191 0.47397 0.47677 0.47799 0.48122 0.48470 0.49035 0.49991 0.50467 0.50749 0.51208 0.51525 0.52066 0.52938 0.53210 0.54119 0.54513 0.54866 0.55353 0.55898 0.56122 0.56412 0.56671 0.57158 0.57519 0.58069 0.58249 0.58778 0.59205 0.59632 0.59735 0.59937 0.60301 0.60424 0.60802 0.61330 0.61527 0.61887 0.62113 0.62325 0.63050 0.63630 0.63760 0.64228 0.64486 0.64834 0.65771 0.66400 0.66775 0.67316 0.68322 0.68451 0.68835 0.69698 0.70600 0.71041 0.71276 0.71948 0.72331 0.72873 0.73297 0.73752 0.74268 0.74839 0.75183 0.75866 0.76333 0.76620 0.76822 0.77659 0.77926 0.78087 0.78966 0.79278 0.79736 0.80208 0.80391 0.81119 0.82126 0.82770 0.83219 0.83865 0.84384 0.84987 0.85132 0.85659 0.85985 0.87318 0.87647 0.88456 0.88929 0.89431 0.90143 0.90581 0.91099 0.91891 0.92285 0.93216 0.94025 0.94403 0.95368 0.96186 0.96543 0.97488 0.98237 0.98671 0.99884 1.00163 1.00785 1.01428 1.01853 1.02532 1.03343 1.03899 1.04303 1.04792 1.05749 1.06409 1.06696 1.07141 1.07601 1.08106 1.08291 1.09001 1.09191 1.09364 1.10871 1.11347 1.11795 1.12263 1.12677 1.12858 1.13465 1.14181 1.14556 1.15440 1.15778 1.16365 1.17227 1.17386 1.17655 1.18268 1.19061 1.19530 1.20017 1.20337 1.20740 1.21445 1.21804 1.22411 1.22566 1.23178 1.23468 1.25160 1.25490 1.25956 1.26141 1.26333 1.26623 1.27111 1.27930 1.28608 1.28953 1.29732 1.29971 1.30254 1.30790 1.31078 1.32047 1.32813 1.32946 1.33503 1.33757 1.34201 1.35191 1.35778 1.36414 1.37295 1.37564 1.38878 1.39281 1.39582 1.40208 1.40460 1.41216 1.41438 1.43157 1.43925 1.44275 1.44315 1.45569 1.45690 1.46207 1.47560 1.47990 1.48094 1.49016 1.49387 1.50260 1.50461 1.51003 1.51984 1.52920 1.53161 1.53943 1.54192 1.55243 1.56054 1.56586 1.57369 1.58458 1.58925 1.59746 1.60439 1.61387 1.61718 1.62405 1.63469 1.64208 1.64833 1.66001 1.66358 1.67767 1.68115 1.68586 1.69371 1.70174 1.70858 1.71596 1.73061 1.73571 1.73646 1.75704 1.76774 1.77589 1.79696 1.80511 1.80941 1.81567 1.82138 1.83638 1.84199 1.85231 1.86372 1.87681 1.88523 1.89464 1.90645 1.91274 1.91361 1.93048 1.94349 1.94943 1.95393 1.95922 1.97831 1.98760 2.00287 2.01751 2.02318 2.03663 2.03692 2.04999 2.05788 2.06806 2.07512 2.09235 2.10056 2.10482 2.10907 2.11450 2.12076 2.12424 2.13382 2.13606 2.14121 2.15432 2.16916 2.17350 2.19343 2.20516 2.20676 2.21275 2.22459 2.23435 2.23698 2.26633 2.27036 2.27614 2.28851 2.31747 2.31898 2.33410 2.35298 2.36039 2.37367 2.37610 2.38614 2.38752 2.39767 2.40809 2.42310 2.43491 2.44025 2.45302 2.47065 2.48479 2.48989 2.50485 2.51194 2.53041 2.55079 2.56173 2.57446 2.58587 2.61044 2.61599 2.64000 2.64494 2.65746 2.67150 2.70223 2.72315 2.72846 2.75283 2.78019 2.78708 2.79504 2.79668 2.80604 2.81182 2.81409 2.82836 2.83424 2.85253 2.85792 2.86648 2.86831 2.87644 2.87858 2.88468 2.89235 2.90049 2.90845 2.91308 2.91924 2.92140 2.94447 2.94887 2.95442 2.95983 2.96669 2.96857 2.97593 2.98604 2.98943 3.00062 3.01019 3.02254 3.03108 3.03893 3.04669 3.05951 3.07147 3.07574 3.08375 3.08674 3.09692 3.12215 3.12588 3.13511 3.14398 3.14673 3.16182 3.17402 3.17837 3.18981 3.20034 3.20598 3.21896 3.22337 3.22887 3.24350 3.24734 3.25470 3.25619 3.26901 3.27854 3.28420 3.29115 3.30530 3.31025 3.31480 3.32091 3.32367 3.33208 3.34292 3.34954 3.36223 3.36900 3.37352 3.39227 3.39361 3.41388 3.42718 3.43090 3.43600 3.44492 3.45613 3.47273 3.47559 3.48289 3.48961 3.50171 3.51423 3.52869 3.54162 3.55812 3.56554 3.57683 3.58541 3.60261 3.61255 3.61810 3.62818 3.63913 3.65544 3.65979 3.67997 3.68440 3.69388 3.70532 3.72541 3.73464 3.74454 3.74827 3.76496 3.78270 3.79148 3.79394 3.80943 3.81678 3.84429 3.85121 3.85857 3.87410 3.87906 3.89013 3.89529 3.91819 3.91883 3.92942 3.95686 3.96234 3.96636 3.97441 3.98675 4.00113 4.00508 4.01352 4.02931 4.04063 4.05111 4.06076 4.07208 4.07981 4.09353 4.10605 4.11026 4.13518 4.14493 4.15984 4.17145 4.17484 4.18562 4.21141 4.23117 4.24473 4.24954 4.27371 4.29517 4.30184 4.31710 4.32339 4.32986 4.33357 4.34161 4.34968 4.35731 4.36605 4.38387 4.38824 4.39325 4.40709 4.41144 4.41308 4.42696 4.42978 4.43651 4.44578 4.45864 4.46436 4.50034 4.50801 4.51065 4.52339 4.53931 4.54392 4.54776 4.56041 4.56413 4.58384 4.59705 4.60043 4.61355 4.61953 4.63460 4.64131 4.65171 4.67387 4.68459 4.68855 4.73526 4.76060 4.76505 4.77707 4.79743 4.80331 4.82863 4.83857 4.84305 4.84847 4.88538 4.89753 4.89880 4.93456 4.95829 4.96268 4.96622 4.99409 5.01879 5.03301 5.08260 5.09499 5.10306 5.12352 5.14741 5.15425 5.17106 5.20541 5.21342 5.25294 5.26406 5.27684 5.29071 5.33366 5.35787 5.39379 5.40960 5.42953 5.46249 5.47436 5.49221 5.49724 5.50760 5.53382 5.54903 5.60490 5.61743 5.67014 5.72244 5.76076 5.80308 5.80820 5.83167 5.83821 5.84509 5.86194 5.86310 5.89618 5.90758 5.91425 5.93744 5.94768 5.95715 5.99084 6.06068 6.08965 6.13786 6.18137 6.24595 6.30960 6.38293 6.44434 6.55778 6.64642 6.67558 6.69551 6.73338 6.83593 7.08288 7.11839 7.14491 7.16352 7.17814 7.19373 7.22924 7.23543 7.24576 7.26921 7.27993 7.28564 7.28957 7.30318 7.32138 7.32280 7.33687 7.34692 7.35391 7.37240 7.37776 7.40301 7.42939 7.42995 7.45001 7.48190 7.51311 7.54010 7.57095 7.59433 7.60520 7.61058 7.62673 7.65720 7.66387 7.67896 7.73629 7.77514 7.79428 7.85116 7.86118 7.87427 7.89049 7.92447 7.94414 7.95324 7.96458 7.97932 8.00374 8.01791 8.02292 8.02756 8.05987 8.11875 8.15968 8.19410 8.24384 8.27289 8.31066 8.35322 8.36403 8.41576 8.44868 8.48655 8.56663 8.64754 8.72360 8.74622 8.85191 9.38094 10.02073 10.18205 10.43885 10.49678 10.52416 10.56254 10.56957 10.66971 10.70302 10.78425 10.91239 10.99582 11.09241 11.30404 11.49227 12.28525 14.42668 14.46733 14.48413 14.52834 14.60756 14.67199 14.80535 15.03492 15.07833 15.14575 23.99502 24.30511 24.40507 24.42490 24.45053 24.51565 24.95500 24.96703 24.97086 24.99007 25.14398 25.37253 25.40340 25.80100 26.03400 27.08587 28.09928 36.19872 36.22299 36.32834 50.31505 50.45670 216.03093 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 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.308532 -0.386826 -0.813335 -0.383306 -0.648548 -0.931795 -0.365938 0.489348 1.093488 -0.308504 -0.443858 -0.515806 0.372646 0.444703 -0.305584 -0.149126 0.541676 -0.613963 -0.675449 0.992584 0.227022 0.162161 0.162838 0.161523 0.169999 0.164987 0.201848 0.211684 0.160036 0.160377 0.245587 0.185065 0.166722 0.201131 0.166375 0.168768 -0.00000 -0.4990 -6.0162 -1.0991 6.1361 -151.7658 -131.5038 -121.2089 -13.3920 -5.1853 -8.5956 -16.9396 3.3224 13.6172 -13.3920 -5.1853 -8.5956 27.0989 -55.7612 10.5230 -3.5596 -34.3182 -4.2421 -7.3607 -14.4999 -32.2798 6.6101 -7121.5222 -2767.4922 -650.8575 -108.9227 -57.1011 -90.3510 -201.9660 12.8094 -12.7085 -1521.4661 -1148.0162 -601.0208 -64.0008 -70.2974 -10.7125 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FLEROVIO PAULAPLA 2021-08-12T00:00:00.000 0 Single Point triadimefon CONF1water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1318.3772084 RMSD=4.369e-09 Dipole=0.1250128,-2.3730098,0.4257527 Quadrupole=-12.0265242,1.7774977,10.2490265,10.5249994,-3.3096879,6.3476571 PG=C01 [X(C14H16Cl1N3O2)] 0 5.4486302051 -0.626514436 0.1822449283 0 -0.4065171317 -0.3987212148 -0.6001052258 0 -3.6054547051 0.3231418822 -0.2925361351 0 -1.3024354479 1.6715238861 0.0646238237 0 -1.3480778597 2.558265422 1.0984730154 0 -1.4654825757 3.6339053423 -0.8887384472 0 -2.8558996804 -1.9010311724 0.2672003092 0 -2.6913020139 -0.39527325 0.0520503652 0 -1.2907473891 0.2372609459 0.2903680319 0 -4.2944231537 -2.1713714543 0.7420806334 0 -2.6342156343 -2.5793758168 -1.1080430825 0 -1.8562878926 -2.4601795328 1.2951707238 0 0.9543172514 -0.3945098059 -0.3432998734 0 -1.3878407957 2.3296424953 -1.1061468073 0 1.5574217119 0.2901359177 0.7087255082 0 1.7186305502 -1.145087192 -1.2374425085 0 -1.4421753485 3.7162083599 0.4731392585 0 2.9420229365 0.2129006224 0.8695808827 0 3.096814806 -1.21950337 -1.0799689742 0 3.6949409793 -0.5372602461 -0.0230103666 0 -1.0230593483 0.0846794765 1.3381698454 0 -4.4928477252 -1.6741616296 1.6955056251 0 -5.0277299042 -1.8246456356 0.0121611269 0 -4.4288058016 -3.2468863248 0.88074685 0 -3.3269984976 -2.1827809059 -1.8544880749 0 -2.8203157303 -3.6514135037 -0.9999224356 0 -1.6135600868 -2.4396714265 -1.4657159462 0 -0.8207218558 -2.3528412079 0.9678311509 0 -2.0522315709 -3.5266059118 1.4303910028 0 -1.9703727279 -1.9714571058 2.2666261728 0 -1.3784954754 1.8306829752 -2.0615156307 0 0.9865384414 0.8864106687 1.406360502 0 1.22575704 -1.6682853821 -2.0475021764 0 -1.4906605311 4.6493267518 1.0120145643 0 3.4183511027 0.7416647535 1.6850590605 0 3.6935828262 -1.8026617635 -1.7694865311