Gaussian 16 GINC-CIBELES2-316 PAULAPLA Optimization propiconazole_RR CONF21 water EM64L-G16RevC.01 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2622203/Gau-19963.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2622203/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF21/op #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 propiconazole_RR CONF21 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 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7308 1.7282 1.4004 1.4311 1.3982 1.4181 1.3366 1.4408 1.3351 1.3062 1.3102 1.3473 1.5341 1.5279 1.5255 1.5185 1.0946 1.0952 1.0884 1.5243 1.0953 1.0935 1.0867 1.09 1.3923 1.391 1.5215 1.0913 1.0933 1.3858 1.3845 1.0809 1.0916 1.0905 1.0917 1.3836 1.0811 1.3826 1.0808 1.078 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.4184 106.1437 121.3892 109.6434 128.1209 102.3739 102.0121 106.0128 109.0487 111.8517 107.9749 110.581 111.1678 103.1889 112.4014 107.6958 115.125 109.6111 108.5194 103.0539 111.2253 108.7552 112.6169 112.812 108.2833 116.4264 106.6103 108.7742 109.824 109.0321 105.6257 111.1595 107.8731 109.5271 110.8829 109.385 107.9418 123.2038 119.6129 117.1167 111.6365 109.5517 110.8884 109.3294 108.9874 106.2944 121.7399 116.2669 121.9904 122.2341 119.6738 118.092 111.386 111.3225 111.4219 107.535 107.4847 107.4811 118.8821 120.3488 120.7682 118.7599 120.1842 121.0559 110.5035 123.1693 126.3116 119.1486 119.855 120.996 115.4551 121.468 123.0753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 19.0683 135.0922 -101.537 2.0681 126.6991 -113.8202 -33.9167 -150.6654 87.509 34.2654 -86.6351 154.202 171.1896 0.9149 -95.1578 26.6067 143.8513 73.175 -165.0605 -47.8159 -1.1858 -179.8288 -170.6238 10.7331 -0.3849 179.1765 0.8701 179.4606 -0.2929 -179.8465 171.1989 51.2049 -67.7268 -74.0404 165.9656 47.0338 47.422 -72.572 168.4963 -49.3001 133.7566 -167.2079 15.8488 72.8653 -104.078 -21.8805 98.0663 -138.983 -144.7155 -24.7686 98.182 92.6338 -147.4194 -24.4687 -53.1754 -176.094 70.4354 64.592 -58.3266 -171.7972 -172.1749 64.9065 -48.5642 -174.2302 64.5217 -52.4929 -52.9996 -174.2478 68.7377 62.2923 -58.9559 -175.9705 0.7079 -178.6598 177.7223 -1.6453 178.6461 -1.4795 1.5194 -178.6062 61.3211 -178.6654 -58.6959 -177.3017 -57.2882 62.6813 -61.5077 58.5058 178.4752 -178.6575 0.9792 0.7428 -179.6205 -0.4901 179.5949 179.6336 -0.2814 -179.8626 0.3624 0.5022 -179.2728 179.7407 -0.4859 -0.3451 179.4283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2243.6906851276 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.94D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.61D-07 NBFU= 599 Berny optimization. local minimum Step number 11 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00359 0.00388 0.00456 0.00523 0.00610 0.00971 0.01157 0.01571 0.01729 0.01989 0.02236 0.02255 0.02285 0.02293 0.02307 0.02314 0.02323 0.02627 0.02666 0.02862 0.03309 0.03666 0.03781 0.04059 0.04539 0.04769 0.04849 0.04933 0.04981 0.05361 0.05565 0.05585 0.05613 0.05763 0.06847 0.08198 0.08277 0.08891 0.09314 0.09416 0.10925 0.11147 0.11390 0.12186 0.12566 0.13028 0.15044 0.15622 0.15923 0.15999 0.16000 0.16003 0.16008 0.16016 0.16021 0.16065 0.20455 0.20739 0.21323 0.21905 0.22401 0.22913 0.23691 0.24369 0.24731 0.24966 0.25092 0.25327 0.26488 0.27420 0.28972 0.29659 0.30145 0.30179 0.30582 0.31976 0.32547 0.34183 0.34205 0.34275 0.34409 0.34450 0.34495 0.34621 0.34680 0.34793 0.34863 0.34992 0.35137 0.35733 0.35860 0.35903 0.36154 0.36281 0.36524 0.37995 0.39707 0.40494 0.41915 0.43669 0.44461 0.45310 0.47951 0.48457 0.48752 0.49119 0.50736 0.53477 0.55081 0.60702 0.64837 -1.31044236e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33557 3.32983 2.68147 2.75806 2.67718 2.72109 2.57703 2.74858 2.54088 2.49523 2.50682 2.57568 2.90747 2.90940 2.89401 2.88060 2.06510 2.06527 2.05638 2.89578 2.07365 2.06995 2.05287 2.05829 2.64452 2.64142 2.89101 2.06526 2.06792 2.63070 2.62698 2.04360 2.06924 2.06733 2.06940 2.62388 2.04351 2.62326 2.04460 2.03685 2.03853 1.90598 1.84986 2.12250 1.90997 2.23752 1.79138 1.79198 1.84567 1.88640 1.95696 1.87845 1.93474 1.95641 1.80110 1.94345 1.85721 2.02366 1.91574 1.91345 1.80283 1.92302 1.88227 1.96391 1.97145 1.91563 2.02118 1.86573 1.88884 1.91945 1.90537 1.85598 1.95169 1.88574 1.90953 1.92232 1.88507 1.90929 2.16231 2.07619 2.04368 1.95320 1.90312 1.92541 1.91301 1.90987 1.85671 2.13214 2.02057 2.13033 2.13493 2.07065 2.07760 1.94007 1.94092 1.93833 1.88178 1.87907 1.88100 2.06937 2.10317 2.11062 2.06734 2.10515 2.11069 1.92686 2.14279 2.21346 2.07484 2.08797 2.12036 2.00435 2.12505 2.15376 0.34220 2.34982 -1.76833 0.03190 2.21430 -1.98463 -0.60085 -2.61392 1.52405 0.60776 -1.49382 2.69880 2.99878 0.01759 -1.68368 0.43462 2.51186 1.26506 -2.89983 -0.82259 -0.02108 3.13240 -2.98870 0.16477 -0.00894 3.12548 0.01445 -3.13963 -0.00311 -3.13740 3.03453 0.93751 -1.14668 -1.26269 2.92347 0.83929 0.86916 -1.22786 2.97114 -0.87107 2.32026 -2.92936 0.26196 1.25440 -1.83746 -0.38409 1.68935 -2.41279 -2.51345 -0.44001 1.74104 1.59015 -2.61959 -0.43855 -0.92977 -3.07516 1.21525 1.12216 -1.02322 -3.01600 -2.98026 1.15754 -0.83524 -3.11357 1.05028 -0.98274 -0.99674 -3.11607 1.13410 1.03332 -1.08601 -3.11903 0.00092 -3.12165 3.09364 -0.02894 3.11954 -0.02237 0.02431 -3.11759 1.06021 -3.12614 -1.03147 -3.10935 -1.01252 1.08216 -1.07949 1.01734 3.11201 -3.10924 0.02560 0.01448 -3.13387 -0.00534 3.13752 3.13657 -0.00377 3.14123 0.00592 0.00642 -3.12888 3.13756 -0.01037 -0.00530 3.12995 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00003 -0.00000 0.00002 0.00002 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 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0.00002 -0.00006 -0.00006 -0.00006 -0.00007 -0.00008 -0.00007 -0.00006 -0.00006 -0.00006 0.00005 0.00004 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 3.33554 3.32981 2.68146 2.75808 2.67719 2.72110 2.57703 2.74857 2.54090 2.49525 2.50683 2.57569 2.90747 2.90944 2.89403 2.88060 2.06509 2.06527 2.05638 2.89579 2.07365 2.06995 2.05287 2.05829 2.64451 2.64142 2.89101 2.06526 2.06792 2.63071 2.62698 2.04360 2.06924 2.06734 2.06940 2.62389 2.04351 2.62327 2.04460 2.03685 2.03852 1.90598 1.84986 2.12251 1.90997 2.23750 1.79139 1.79198 1.84566 1.88637 1.95698 1.87849 1.93476 1.95638 1.80110 1.94346 1.85719 2.02367 1.91574 1.91344 1.80284 1.92302 1.88226 1.96391 1.97145 1.91562 2.02119 1.86573 1.88882 1.91946 1.90537 1.85598 1.95172 1.88574 1.90954 1.92227 1.88509 1.90929 2.16228 2.07621 2.04369 1.95320 1.90311 1.92541 1.91301 1.90987 1.85672 2.13213 2.02060 2.13032 2.13493 2.07066 2.07760 1.94006 1.94092 1.93833 1.88178 1.87907 1.88100 2.06939 2.10315 2.11062 2.06735 2.10515 2.11069 1.92686 2.14279 2.21347 2.07485 2.08798 2.12034 2.00435 2.12505 2.15376 0.34234 2.34999 -1.76821 0.03174 2.21416 -1.98478 -0.60092 -2.61396 1.52401 0.60772 -1.49386 2.69877 2.99870 0.01760 -1.68376 0.43450 2.51174 1.26488 -2.90005 -0.82281 -0.02099 3.13237 -2.98853 0.16484 -0.00903 3.12550 0.01432 -3.13964 -0.00297 -3.13738 3.03446 0.93745 -1.14670 -1.26277 2.92341 0.83925 0.86912 -1.22789 2.97114 -0.87118 2.32016 -2.92947 0.26186 1.25424 -1.83761 -0.38397 1.68948 -2.41267 -2.51336 -0.43991 1.74113 1.59024 -2.61950 -0.43846 -0.92979 -3.07520 1.21521 1.12215 -1.02325 -3.01602 -2.98026 1.15752 -0.83526 -3.11364 1.05022 -0.98280 -0.99679 -3.11611 1.13405 1.03328 -1.08605 -3.11907 0.00088 -3.12166 3.09358 -0.02896 3.11954 -0.02236 0.02432 -3.11757 1.06015 -3.12620 -1.03152 -3.10943 -1.01260 1.08208 -1.07956 1.01727 3.11195 -3.10919 0.02564 0.01449 -3.13386 -0.00533 3.13751 3.13657 -0.00377 3.14123 0.00593 0.00642 -3.12888 3.13755 -0.01039 -0.00530 3.12995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.000763 0.000196 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.318476e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7651 1.7621 1.419 1.4595 1.4167 1.4399 1.3637 1.4545 1.3446 1.3204 1.3266 1.363 1.5386 1.5396 1.5314 1.5243 1.0928 1.0929 1.0882 1.5324 1.0973 1.0954 1.0863 1.0892 1.3994 1.3978 1.5299 1.0929 1.0943 1.3921 1.3901 1.0814 1.095 1.094 1.0951 1.3885 1.0814 1.3882 1.082 1.0779 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.2045 105.9892 121.6105 109.4335 128.2004 102.6387 102.6729 105.7492 108.0827 112.1258 107.627 110.8526 112.0938 103.1954 111.3514 106.4105 115.9471 109.764 109.6323 103.2946 110.1808 107.8461 112.5237 112.9556 109.7573 115.8052 106.8983 108.2226 109.9764 109.1697 106.3397 111.8238 108.0447 109.4082 110.1408 108.0068 109.3945 123.8912 118.9567 117.0943 111.9103 109.0406 110.3178 109.6072 109.4275 106.3816 122.1627 115.7702 122.0588 122.3227 118.6396 119.0378 111.1576 111.2064 111.0581 107.818 107.6629 107.7731 118.5664 120.5026 120.9298 118.45 120.6163 120.9338 110.4012 122.7729 126.8219 118.8796 119.6319 121.4875 114.841 121.7564 123.4013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 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0.8294 -179.5575 -0.3058 179.7664 179.7119 -0.2158 179.979 0.3395 0.3676 -179.2719 179.7688 -0.5943 -0.3037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0518588034 PCM SMD-Coulomb. 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5.320383 4.493735 2.429634 4.302880 1.385777 2.761388 5.260737 0.000000 4.493921 2.697576 4.755882 4.107650 4.317563 4.151311 4.545122 3.816597 5.225876 4.544711 5.578784 4.659968 2.430233 4.711298 2.765084 1.384480 5.771959 2.407506 0.000000 5.374060 6.799257 4.505317 3.125581 1.335090 2.183754 1.310185 3.197769 5.240266 4.529182 6.558015 2.496707 3.559185 6.736013 4.542505 3.551600 8.237043 5.355826 4.532229 0.000000 3.948265 1.728157 5.040542 4.966559 4.833677 4.385485 5.305843 4.318960 5.701020 5.355969 5.851588 5.066567 2.791870 4.777182 2.384716 2.381237 5.685201 1.383585 1.382587 5.339076 0.000000 5.178652 5.849743 5.470696 4.618531 2.059397 1.306249 1.347256 4.189041 6.482375 5.946670 7.583819 3.441671 3.886072 7.408193 4.328575 3.831161 8.833485 4.727180 4.268253 2.065527 4.691777 0.000000 4.922292 8.402543 2.049013 2.828484 5.105314 6.149591 6.849744 2.985682 1.094556 2.155458 2.135313 3.851134 4.180373 3.495967 4.948714 4.996711 4.654806 6.201707 6.241237 5.623426 6.745463 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2.173235 3.941953 4.308879 5.032351 1.086702 2.882914 5.286927 3.121369 4.037548 6.719906 4.368023 5.071683 3.320319 5.192770 3.756347 4.263024 4.911043 5.085273 5.954770 5.219612 0.000000 4.297190 7.786242 2.704430 2.525615 2.077016 3.241444 3.982989 2.156756 3.576178 3.635972 4.993272 1.089984 3.456775 5.618431 4.264619 4.308401 7.107855 5.551555 5.584846 2.760964 6.096548 4.113097 3.603348 4.488160 4.091782 5.682498 5.305130 1.760328 0.000000 3.011658 5.595851 2.740645 4.170548 5.634756 5.958358 7.266138 3.443325 2.878207 3.637585 2.151207 4.705398 3.102619 1.091301 2.870048 3.932551 2.145942 3.540029 4.458725 6.482425 4.273358 6.915425 3.803845 3.378744 4.594937 3.056118 2.464666 4.679355 5.331035 0.000000 4.303028 5.445890 3.239324 3.697464 5.767194 6.242781 7.036333 3.540062 2.812181 2.864147 2.169555 5.045596 3.131738 1.093272 3.483018 3.371758 2.143035 3.987448 3.892287 6.284431 4.158395 6.950493 3.832792 2.155736 3.695374 2.562302 3.061764 5.376714 5.605110 1.748050 0.000000 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4.060906 2.531384 4.066563 3.320151 4.681673 3.501307 1.397782 4.119545 2.386209 0.000000 5.081313 6.716581 4.420445 5.591501 7.594554 8.058590 9.152010 5.224531 3.930308 4.599069 2.537368 6.607367 4.942586 1.529856 4.848426 5.432660 0.000000 2.681453 2.719585 4.376905 4.865849 4.635258 4.207605 5.675654 3.875738 5.265176 5.267800 5.371733 4.541897 2.442223 4.322358 1.392109 2.775939 5.233697 0.000000 4.541965 2.729596 4.789875 4.124709 4.413725 4.284362 4.721476 3.832837 5.256736 4.561704 5.609244 4.705094 2.442170 4.722850 2.779512 1.390140 5.791959 2.422483 0.000000 5.465937 6.960452 4.535761 3.129119 1.344574 2.210814 1.326551 3.227369 5.270222 4.556429 6.604155 2.518377 3.644227 6.785932 4.639013 3.657442 8.301215 5.475901 4.656722 0.000000 3.982529 1.762072 5.079328 4.991293 4.934521 4.528534 5.484719 4.337477 5.742961 5.382830 5.888972 5.111757 2.799109 4.791112 2.390497 2.387075 5.680487 1.388500 1.388168 5.465406 0.000000 5.304137 6.076666 5.561943 4.671732 2.095515 1.320419 1.362993 4.262336 6.583366 6.034915 7.705130 3.490829 4.017847 7.532979 4.478942 3.986666 8.958750 4.911815 4.456024 2.100194 4.889119 0.000000 5.017443 8.469202 2.055618 2.838925 5.110682 6.204954 6.868563 3.003241 1.092802 2.161334 2.153422 3.850537 4.208720 3.508842 4.998833 5.010262 4.687935 6.253504 6.263820 5.612998 6.779066 7.105679 0.000000 5.106896 6.320135 2.931025 2.086538 4.817955 5.689492 5.903697 2.750260 2.195909 1.092891 2.691292 4.199754 2.962264 2.832270 4.063057 2.897855 4.122570 4.868209 3.935590 4.976273 4.793108 6.228677 3.042594 0.000000 6.044253 7.961934 3.222900 2.053776 4.983324 6.146152 6.083514 3.187232 2.197593 1.088191 3.198032 4.260319 4.084646 4.048941 5.299407 4.195277 5.293890 6.327105 5.422554 4.954652 6.356871 6.659545 2.367098 1.783986 0.000000 5.629342 8.025226 3.381939 4.109032 6.727925 7.614351 8.294053 4.283536 2.121366 2.794700 1.097328 5.617390 4.771385 2.168236 5.344374 5.272539 2.762156 6.235842 6.176807 7.201515 6.590681 8.455032 2.485962 2.803038 3.071688 0.000000 4.586450 8.046524 2.774408 4.415706 6.456966 7.223866 8.332510 4.061045 2.137231 3.501130 1.095372 5.157953 4.618736 2.156473 4.845139 5.527596 2.765398 5.856931 6.443942 7.219904 6.565765 8.266688 2.386572 3.750507 4.047521 1.755072 0.000000 2.812947 6.861154 2.601587 3.321937 2.067488 2.553115 4.238526 2.167560 3.971992 4.333119 5.046099 1.086330 2.881894 5.267653 3.130202 4.047021 6.667688 4.389539 5.091868 3.343669 5.212049 3.799161 4.276565 4.909441 5.105147 5.981585 5.213483 0.000000 4.330028 7.858942 2.665520 2.517376 2.086803 3.277130 4.011998 2.142342 3.553066 3.628125 4.964756 1.089199 3.470495 5.576716 4.288588 4.332976 7.058636 5.588884 5.621393 2.776036 6.132476 4.157799 3.554052 4.468106 4.076769 5.671901 5.250756 1.775471 0.000000 3.018323 5.619256 2.665853 4.103881 5.594309 5.978134 7.278325 3.355085 2.838245 3.584895 2.152978 4.620808 3.016793 1.092889 2.818934 3.855236 2.158006 3.520746 4.410225 6.448252 4.244426 6.962374 3.774475 3.325098 4.559171 3.063637 2.489529 4.586983 5.213331 0.000000 4.409999 5.526074 3.279934 3.750851 5.871738 6.403998 7.196145 3.592173 2.830065 2.890450 2.170297 5.103280 3.194383 1.094297 3.556649 3.422268 2.156761 4.059916 3.945976 6.395561 4.217533 7.142282 3.852498 2.179430 3.723205 2.540254 3.067357 5.418738 5.621720 1.751138 0.000000 4.910091 4.865096 3.845837 2.328837 3.420167 3.941724 3.804304 2.691210 4.051797 2.954561 4.845219 3.628727 2.138294 4.533845 3.367115 1.081429 5.883651 3.857333 2.135738 3.322346 3.365893 4.097460 4.888019 2.580613 3.618072 5.268421 5.776267 4.406969 4.253876 4.479051 3.754206 0.000000 6.073922 7.372430 5.017952 5.914848 8.212104 8.780641 9.673090 5.794001 4.232999 4.737111 2.807050 7.239308 5.610978 2.179159 5.711910 5.937167 1.094994 6.098162 6.317969 8.791680 6.376803 9.610026 4.894020 4.203346 5.242826 2.582993 3.140010 7.420488 7.598551 3.075176 2.520562 6.227854 0.000000 5.170230 6.075443 5.056145 6.138844 7.914789 8.216472 9.358666 5.685113 4.756386 5.273213 3.492571 7.057324 5.109152 2.179007 4.818944 5.476155 1.093985 4.907987 5.569473 8.634837 5.280524 9.068957 5.612539 4.651935 6.042852 3.775143 3.765668 7.069565 7.638707 2.498484 2.498161 6.046244 1.768876 0.000000 5.144162 7.444426 4.636273 6.147374 8.015007 8.473064 9.735970 5.649204 4.238289 5.194345 2.792678 6.905019 5.511662 2.177977 5.280813 6.200205 1.095078 5.750954 6.621751 8.831295 6.395941 9.476879 4.831802 4.902756 5.871705 3.102550 2.571129 6.831526 7.299107 2.522091 3.074008 6.694950 1.768011 1.768439 0.000000 2.787316 2.862280 5.071255 5.841638 5.432127 4.855956 6.515420 4.746126 6.020764 6.200006 5.978973 5.292766 3.418693 4.852914 2.153034 3.857295 5.548506 1.081378 3.403418 6.369692 2.154254 5.607439 6.980238 5.818019 7.276428 6.885210 6.320553 4.950942 6.340894 3.952701 4.748390 4.938674 6.494282 5.100838 5.932846 0.000000 5.623575 2.879532 5.695441 4.722463 5.094943 4.974603 4.985370 4.684256 6.007619 5.110970 6.354042 5.540581 3.419084 5.475085 3.861438 2.152931 6.457859 3.404039 1.081955 5.084312 2.154476 4.886328 6.996613 4.390465 5.838082 6.789763 7.263702 6.028025 6.392204 5.304914 4.574391 2.466118 6.856501 6.189726 7.369805 4.299457 0.000000 6.054619 7.647461 4.561954 2.836761 2.130410 3.237099 2.152995 3.361096 5.034944 4.185747 6.449995 2.842335 4.063438 6.821800 5.233439 4.021637 8.341696 6.159779 5.150324 1.077854 6.105253 3.157140 5.243261 4.715456 4.360330 6.914587 7.100061 3.826459 2.749196 6.639659 6.415719 3.440224 8.717655 8.777619 8.886047 7.109427 5.503552 0.000000 5.831545 5.994617 6.482340 5.674641 3.135888 2.099174 2.154124 5.206549 7.541588 6.998913 8.583771 4.478169 4.754122 8.281396 5.005863 4.624698 9.649018 5.182190 4.804690 3.141663 5.077739 1.078742 8.113792 7.102978 7.656491 9.356653 9.141265 4.648997 5.190095 7.656042 7.865950 4.831398 10.336803 9.659069 10.177626 5.752517 5.139300 4.170028 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2604712 0.2372091 0.1606562 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= 620 619 620 620 620 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2214.2879218469 39 39 39 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 -0.0505741820 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2221.6712875378 39 39 39 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 -0.0517051200 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2219.3838057942 39 39 39 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 -0.0511719957 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2215.9965631672 39 39 39 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 -0.0509375391 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2217.0283992468 39 39 39 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 -0.0509839964 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2219.4143596500 39 39 39 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 -0.0511920189 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2218.5713277227 39 39 39 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 -0.0511294347 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2218.7803659964 39 39 39 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 -0.0511459571 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2218.8959628311 39 39 39 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 -0.0511562126 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2218.8517245423 39 39 39 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 -0.0511522913 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.13D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.06D-07 NBFU= 599 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= 621 620 620 620 621 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.72827211428 -1816.94588671878 -0.217614604497 -1817.23366519891 -0.287778480136 -1817.24770071157 -0.014035512655 -1817.25926890739 -0.011568195825 -1817.25969353970 -0.000424632313 -1817.25974161017 -0.000048070467 -1817.25974477982 -0.000003169653 -1817.25974503318 -0.000000253359 -1817.25974505760 -0.000000024414 -1817.25974505957 -0.000000001972 -1817.25974506000 -0.000000000430 -1817.25974505991 0.000000000088 -1817.25974506016 -0.000000000250 -1817.25974506013 0.000000000032 -1817.25974506 15 1.812064847834e+03 -8.764309448539e+03 2.891340099412e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. 2.26462376e+00 -1.03845720e+00 -1.12712887e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005272914 0.001927416 0.014937399 0.005969769 -0.014063548 -0.001296439 -0.005887150 0.000947603 0.014353799 0.009065782 0.009692399 -0.009396187 -0.009438217 0.008674651 -0.001425191 0.001074485 -0.010810407 0.015336468 0.012228419 0.000610998 -0.009078100 0.010193960 -0.003022358 0.005280518 -0.010712594 0.003041266 -0.007693918 -0.009154926 -0.002040377 -0.009946271 -0.003023083 0.000245063 0.000508418 -0.004933550 0.005462789 0.005618593 0.000123406 -0.001389530 -0.001121589 0.002340600 -0.001890060 -0.000298745 0.001624026 -0.002147666 -0.005419441 0.000807840 0.002001502 -0.004982017 -0.002086805 -0.002770331 0.000002713 0.000180280 -0.003929633 0.003627707 0.001998512 0.000161403 -0.004769997 -0.007904853 0.010999732 -0.008801169 -0.003097811 0.006866404 0.001044283 0.016161701 -0.008834687 0.001836412 0.001461443 0.000502984 0.000873502 0.001251066 -0.000168802 0.001601872 0.000627895 0.001303298 0.000453820 -0.000400019 0.000204193 -0.001683581 -0.000230070 0.000503926 0.001615898 -0.000851019 -0.001726273 -0.000601201 -0.001282017 -0.000722842 -0.002130402 0.001241089 0.000585862 0.001153306 0.000815023 0.000692359 -0.000377721 -0.000960368 0.001651100 0.000566361 -0.000959367 0.000686333 -0.002068426 0.000925434 -0.002296361 0.000123056 -0.001410921 0.000667944 0.001864239 -0.000111557 -0.000232331 0.000303025 0.000559077 -0.000759529 -0.000646783 -0.001298030 -0.000373922 0.000466865 0.000365463 -0.000250568 0.000168924 0.016161701 0.005244011 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26449465115 -1817.26449572532 -0.000001074175 -1817.26449573076 -0.000000005437 -1817.26449573755 -0.000000006790 -1817.26449573820 -0.000000000652 -1817.26449573826 -0.000000000059 -1817.26449573822 0.000000000043 -1817.26449573830 -0.000000000085 -1817.26449574 8 1.811345644952e+03 -8.714114278646e+03 2.866696881400e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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) PT102242.300S Wed Sep 8 05:12:27 2021 2.26676273e+00 -1.17434592e+00 -1.24726223e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2644957 5.271E-9 9.019E-6 -4.8884501,2.306427,2.5820231,-8.4471344,6.3907255,-1.4995667 C01 [X(C15H17Cl2N3O2)] -2.3437569 0.7909949 -1.3978896 0.000001725 -0.000010032 -0.000013388 -0.000006458 0.000004618 -0.000001958 0.000012456 0.000017475 -0.000009234 -0.000009145 -0.000001755 -0.000000183 0.000033246 -0.000002094 0.000007072 0.000011667 0.000021464 0.000023446 -0.000010545 0.000008228 0.000002124 -0.000015304 -0.000013972 0.000005850 -0.000012971 0.000004531 -0.000004049 0.000014162 0.000001716 0.000000753 0.000016043 0.000001546 -0.000001886 -0.000006764 -0.000001457 -0.000009143 -0.000007294 -0.000001266 -0.000009267 -0.000004697 0.000009281 -0.000001335 -0.000011686 -0.000005141 0.000010187 -0.000000024 0.000000487 -0.000005393 -0.000006805 -0.000000751 -0.000001827 0.000001830 -0.000001594 -0.000000279 -0.000005098 -0.000008822 -0.000000193 0.000028944 -0.000020506 -0.000006258 -0.000001318 -0.000006864 -0.000004950 -0.000032040 -0.000009206 -0.000015680 -0.000006285 -0.000004137 0.000002075 0.000004956 0.000007723 0.000003508 -0.000003927 0.000007699 0.000007302 0.000007043 0.000013250 -0.000000104 0.000001906 -0.000001282 -0.000001659 -0.000004126 -0.000009937 0.000005785 0.000009147 -0.000005691 0.000010400 0.000004954 0.000000975 0.000004126 -0.000002556 0.000003619 0.000001662 0.000001936 -0.000005976 0.000004637 -0.000000208 0.000004763 0.000001136 -0.000006311 0.000006386 -0.000003519 0.000000571 0.000003108 -0.000005834 -0.000002002 -0.000002607 -0.000004250 -0.000000936 -0.000001541 0.000001938 0.000007080 0.000002757 0.000006346 -0.000001164 -0.000004993 0.000002044 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-316 PAULAPLA Optimization propiconazole_RR CONF21 water EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF21 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 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF21/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7651 1.7621 1.419 1.4595 1.4167 1.4399 1.3637 1.4545 1.3446 1.3204 1.3266 1.363 1.5386 1.5396 1.5314 1.5243 1.0928 1.0929 1.0882 1.5324 1.0973 1.0954 1.0863 1.0892 1.3994 1.3978 1.5299 1.0929 1.0943 1.3921 1.3901 1.0814 1.095 1.094 1.0951 1.3885 1.0814 1.3882 1.082 1.0779 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.2045 105.9892 121.6105 109.4335 128.2004 102.6387 102.6729 105.7492 108.0827 112.1258 107.627 110.8526 112.0938 103.1954 111.3514 106.4105 115.9471 109.764 109.6323 103.2946 110.1808 107.8461 112.5237 112.9556 109.7573 115.8052 106.8983 108.2226 109.9764 109.1697 106.3397 111.8238 108.0447 109.4082 110.1408 108.0068 109.3945 123.8912 118.9567 117.0943 111.9103 109.0406 110.3178 109.6072 109.4275 106.3816 122.1627 115.7702 122.0588 122.3227 118.6396 119.0378 111.1576 111.2064 111.0581 107.818 107.6629 107.7731 118.5664 120.5026 120.9298 118.45 120.6163 120.9338 110.4012 122.7729 126.8219 118.8796 119.6319 121.4875 114.841 121.7564 123.4013 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 19.6067 134.6346 -101.3181 1.8277 126.87 -113.7109 -34.4263 -149.7664 87.3218 34.8219 -85.5896 154.6296 171.8175 1.0081 -96.4676 24.902 143.919 72.4825 -166.1478 -47.1309 -1.2075 179.4733 -171.2401 9.4407 -0.5123 179.0767 0.8278 -179.8873 -0.1782 -179.7597 173.8658 53.7152 -65.6996 -72.3468 167.5026 48.0877 49.7993 -70.3513 170.2339 -49.9085 132.9409 -167.84 15.0094 71.8718 -105.2789 -22.0068 96.7927 -138.2425 -144.0102 -25.2107 99.754 91.1088 -150.0917 -25.1269 -53.2719 -176.1936 69.6289 64.2952 -58.6264 -172.804 -170.7563 66.322 -47.8555 -178.3945 60.1767 -56.3067 -57.1087 -178.5376 64.9791 59.2049 -62.2239 -178.7073 0.053 -178.8574 177.2525 -1.6579 178.7363 -1.2814 1.393 -178.6247 60.7456 -179.1147 -59.0987 -178.1528 -58.0131 62.0029 -61.8504 58.2893 178.3053 -178.1463 1.4667 0.8294 -179.5575 -0.3058 179.7664 179.7119 -0.2158 179.979 0.3395 0.3676 -179.2719 179.7688 -0.5943 -0.3037 179.3332 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00158 0.00272 0.00345 0.00363 0.00385 0.00500 0.00824 0.01111 0.01160 0.01399 0.01701 0.01792 0.02105 0.02376 0.02455 0.02519 0.02693 0.02986 0.03422 0.03652 0.03654 0.03714 0.03795 0.03913 0.04102 0.04237 0.04501 0.04538 0.04777 0.05063 0.05163 0.05361 0.05768 0.06083 0.06885 0.07253 0.07295 0.07703 0.08121 0.08766 0.09208 0.09750 0.10441 0.11054 0.11102 0.11292 0.11850 0.11952 0.11999 0.12017 0.12290 0.12327 0.13801 0.14273 0.15157 0.15368 0.15659 0.15920 0.17547 0.18090 0.19171 0.19664 0.20157 0.20597 0.21466 0.22347 0.23088 0.23370 0.23907 0.24118 0.25162 0.25279 0.25666 0.26047 0.27531 0.28514 0.29014 0.29283 0.30610 0.31167 0.32337 0.32691 0.32759 0.32909 0.33012 0.33125 0.33474 0.33676 0.33821 0.34135 0.34601 0.35026 0.35302 0.35404 0.36103 0.36336 0.36473 0.37139 0.37293 0.37552 0.37989 0.38696 0.39899 0.41965 0.42894 0.45168 0.46456 0.48927 0.50347 0.51754 0.55036 Angle between quadratic step and forces= 74.50 degrees. 1 2 0.00108406 0.00000048 0.00000032 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33557 3.32983 2.68147 2.75806 2.67718 2.72109 2.57703 2.74858 2.54088 2.49523 2.50682 2.57568 2.90747 2.90940 2.89401 2.88060 2.06510 2.06527 2.05638 2.89578 2.07365 2.06995 2.05287 2.05829 2.64452 2.64142 2.89101 2.06526 2.06792 2.63070 2.62698 2.04360 2.06924 2.06733 2.06940 2.62388 2.04351 2.62326 2.04460 2.03685 2.03853 1.90598 1.84986 2.12250 1.90997 2.23752 1.79138 1.79198 1.84567 1.88640 1.95696 1.87845 1.93474 1.95641 1.80110 1.94345 1.85721 2.02366 1.91574 1.91345 1.80283 1.92302 1.88227 1.96391 1.97145 1.91563 2.02118 1.86573 1.88884 1.91945 1.90537 1.85598 1.95169 1.88574 1.90953 1.92232 1.88507 1.90929 2.16231 2.07619 2.04368 1.95320 1.90312 1.92541 1.91301 1.90987 1.85671 2.13214 2.02057 2.13033 2.13493 2.07065 2.07760 1.94007 1.94092 1.93833 1.88178 1.87907 1.88100 2.06937 2.10317 2.11062 2.06734 2.10515 2.11069 1.92686 2.14279 2.21346 2.07484 2.08797 2.12036 2.00435 2.12505 2.15376 0.34220 2.34982 -1.76833 0.03190 2.21430 -1.98463 -0.60085 -2.61392 1.52405 0.60776 -1.49382 2.69880 2.99878 0.01759 -1.68368 0.43462 2.51186 1.26506 -2.89983 -0.82259 -0.02108 3.13240 -2.98870 0.16477 -0.00894 3.12548 0.01445 -3.13963 -0.00311 -3.13740 3.03453 0.93751 -1.14668 -1.26269 2.92347 0.83929 0.86916 -1.22786 2.97114 -0.87107 2.32026 -2.92936 0.26196 1.25440 -1.83746 -0.38409 1.68935 -2.41279 -2.51345 -0.44001 1.74104 1.59015 -2.61959 -0.43855 -0.92977 -3.07516 1.21525 1.12216 -1.02322 -3.01600 -2.98026 1.15754 -0.83524 -3.11357 1.05028 -0.98274 -0.99674 -3.11607 1.13410 1.03332 -1.08601 -3.11903 0.00092 -3.12165 3.09364 -0.02894 3.11954 -0.02237 0.02431 -3.11759 1.06021 -3.12614 -1.03147 -3.10935 -1.01252 1.08216 -1.07949 1.01734 3.11201 -3.10924 0.02560 0.01448 -3.13387 -0.00534 3.13752 3.13657 -0.00377 3.14123 0.00592 0.00642 -3.12888 3.13756 -0.01037 -0.00530 3.12995 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00003 -0.00000 0.00002 0.00002 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00000 -0.00001 -0.00001 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0.00001 0.00001 -0.00006 -0.00002 0.00006 0.00003 -0.00003 -0.00006 -0.00001 0.00004 0.00005 0.00009 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00007 -0.00006 -0.00001 0.00002 -0.00002 -0.00002 -0.00006 -0.00011 0.00014 0.00000 0.00004 -0.00003 0.00003 0.00018 -0.00006 -0.00013 0.00011 -0.00012 0.00014 -0.00001 0.00001 -0.00003 -0.00013 0.00002 0.00015 -0.00018 0.00006 0.00003 -0.00007 -0.00001 0.00010 -0.00007 0.00005 -0.00010 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 -0.00001 0.00005 -0.00002 0.00002 -0.00002 0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00087 0.00079 0.00078 -0.00119 -0.00123 -0.00130 -0.00016 -0.00001 -0.00000 -0.00057 -0.00061 -0.00063 -0.00036 -0.00011 -0.00121 -0.00132 -0.00137 -0.00152 -0.00162 -0.00167 0.00005 0.00018 0.00033 0.00045 0.00014 -0.00002 0.00003 -0.00010 -0.00011 0.00005 0.00012 0.00021 0.00027 -0.00000 0.00009 0.00015 0.00003 0.00012 0.00019 -0.00015 -0.00008 -0.00020 -0.00012 -0.00021 -0.00013 0.00105 0.00111 0.00101 0.00087 0.00094 0.00084 0.00104 0.00111 0.00101 0.00042 0.00041 0.00048 0.00051 0.00050 0.00056 0.00045 0.00045 0.00051 0.00051 0.00056 0.00055 0.00041 0.00045 0.00045 0.00038 0.00043 0.00043 0.00024 0.00018 0.00017 0.00010 -0.00008 -0.00007 -0.00001 0.00000 0.00004 0.00005 0.00005 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00017 -0.00013 -0.00011 -0.00007 -0.00007 0.00003 -0.00008 0.00002 -0.00001 0.00002 -0.00005 -0.00002 0.00010 0.00007 0.00000 -0.00003 -0.00006 -0.00004 -0.00007 0.00001 0.00001 -0.00006 -0.00002 0.00006 0.00003 -0.00003 -0.00006 -0.00001 0.00004 0.00005 0.00009 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00007 -0.00006 -0.00001 0.00002 -0.00002 -0.00002 -0.00006 -0.00011 0.00014 0.00000 0.00004 -0.00003 0.00003 0.00018 -0.00006 -0.00013 0.00011 -0.00012 0.00014 -0.00001 0.00001 -0.00003 -0.00013 0.00002 0.00015 -0.00018 0.00006 0.00003 -0.00007 -0.00001 0.00010 -0.00007 0.00005 -0.00010 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 -0.00001 0.00005 -0.00002 0.00002 -0.00002 0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00087 0.00079 0.00078 -0.00119 -0.00123 -0.00130 -0.00016 -0.00001 -0.00000 -0.00057 -0.00061 -0.00063 -0.00036 -0.00011 -0.00121 -0.00132 -0.00137 -0.00152 -0.00162 -0.00167 0.00005 0.00018 0.00033 0.00045 0.00014 -0.00002 0.00003 -0.00010 -0.00011 0.00005 0.00012 0.00021 0.00027 -0.00000 0.00009 0.00015 0.00003 0.00012 0.00019 -0.00015 -0.00008 -0.00020 -0.00012 -0.00021 -0.00013 0.00105 0.00111 0.00101 0.00087 0.00094 0.00084 0.00104 0.00111 0.00101 0.00042 0.00041 0.00048 0.00051 0.00050 0.00056 0.00045 0.00045 0.00051 0.00051 0.00056 0.00055 0.00041 0.00045 0.00045 0.00038 0.00043 0.00043 0.00024 0.00018 0.00017 0.00010 -0.00008 -0.00007 -0.00001 0.00000 0.00004 0.00005 0.00005 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00017 -0.00013 -0.00011 -0.00007 -0.00007 0.00003 -0.00008 0.00002 -0.00001 0.00002 -0.00005 -0.00002 0.00010 0.00007 0.00000 -0.00003 3.33551 3.32980 2.68140 2.75807 2.67719 2.72104 2.57701 2.74864 2.54091 2.49521 2.50676 2.57567 2.90751 2.90944 2.89410 2.88058 2.06507 2.06525 2.05639 2.89575 2.07366 2.06994 2.05288 2.05827 2.64456 2.64143 2.89103 2.06527 2.06791 2.63070 2.62700 2.04359 2.06923 2.06732 2.06939 2.62388 2.04350 2.62324 2.04459 2.03684 2.03852 1.90599 1.84993 2.12245 1.90997 2.23754 1.79136 1.79196 1.84561 1.88629 1.95710 1.87845 1.93478 1.95638 1.80113 1.94363 1.85716 2.02353 1.91585 1.91333 1.80297 1.92301 1.88228 1.96388 1.97132 1.91564 2.02133 1.86555 1.88890 1.91948 1.90530 1.85597 1.95180 1.88567 1.90959 1.92222 1.88512 1.90926 2.16230 2.07622 2.04365 1.95319 1.90311 1.92546 1.91299 1.90989 1.85669 2.13217 2.02054 2.13034 2.13495 2.07066 2.07758 1.94006 1.94093 1.93833 1.88178 1.87907 1.88099 2.06939 2.10317 2.11061 2.06735 2.10515 2.11068 1.92688 2.14279 2.21345 2.07484 2.08798 2.12034 2.00439 2.12503 2.15374 0.34307 2.35061 -1.76756 0.03071 2.21307 -1.98593 -0.60101 -2.61393 1.52405 0.60719 -1.49443 2.69816 2.99842 0.01748 -1.68489 0.43330 2.51049 1.26354 -2.90145 -0.82426 -0.02102 3.13257 -2.98837 0.16523 -0.00880 3.12546 0.01448 -3.13972 -0.00322 -3.13735 3.03465 0.93771 -1.14640 -1.26269 2.92356 0.83944 0.86920 -1.22774 2.97133 -0.87122 2.32018 -2.92956 0.26184 1.25419 -1.83759 -0.38304 1.69046 -2.41177 -2.51258 -0.43907 1.74187 1.59119 -2.61849 -0.43754 -0.92935 -3.07474 1.21573 1.12267 -1.02272 -3.01543 -2.97981 1.15798 -0.83473 -3.11306 1.05084 -0.98218 -0.99633 -3.11561 1.13455 1.03370 -1.08559 -3.11860 0.00116 -3.12147 3.09381 -0.02883 3.11945 -0.02244 0.02430 -3.11759 1.06025 -3.12609 -1.03142 -3.10935 -1.01251 1.08216 -1.07952 1.01732 3.11200 -3.10941 0.02547 0.01437 -3.13394 -0.00541 3.13754 3.13648 -0.00375 3.14121 0.00594 0.00637 -3.12890 3.13766 -0.01031 -0.00530 3.12992 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.004820 0.001084 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.860569e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2218.8517245423 39 39 39 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 -0.0511522913 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.382343 0.000000 3.049202 6.800327 0.000000 4.590961 6.702657 2.260933 0.000000 4.229553 6.516331 3.689637 2.971857 0.000000 4.097415 5.915071 4.516804 4.093937 1.363706 0.000000 6.077680 6.746676 5.646816 4.265285 2.193432 2.261280 0.000000 3.204833 6.099494 1.418974 1.416703 2.479225 3.358105 4.279855 0.000000 4.322392 7.409980 1.459502 2.330871 4.717539 5.692372 6.435215 2.346508 0.000000 5.004856 7.024758 2.344338 1.439941 4.364541 5.411729 5.652524 2.281298 1.531445 0.000000 4.550735 7.388054 2.464512 3.653696 5.972350 6.773427 7.681103 3.500116 1.524348 2.590715 0.000000 3.469313 6.821534 2.394985 2.386282 1.454485 2.460586 3.603682 1.538568 3.538320 3.573307 4.803389 0.000000 2.775572 4.561140 2.455497 2.435199 2.904902 3.220259 4.304041 1.539588 3.293999 3.062041 3.962276 2.553315 0.000000 4.061726 6.124097 2.986924 4.089128 6.096514 6.638354 7.675259 3.703989 2.589500 3.215532 1.532380 5.118305 3.531312 0.000000 1.765108 4.011060 3.042691 3.753033 3.661599 3.535979 5.120946 2.594515 4.079375 4.227839 4.402540 3.279210 1.399420 3.666352 0.000000 4.043553 4.014946 3.602889 2.742702 3.385443 3.630060 4.060906 2.531384 4.066563 3.320151 4.681673 3.501307 1.397782 4.119545 2.386209 0.000000 5.081313 6.716581 4.420445 5.591501 7.594554 8.058590 9.152010 5.224531 3.930308 4.599069 2.537368 6.607367 4.942586 1.529856 4.848426 5.432660 0.000000 2.681453 2.719585 4.376905 4.865849 4.635258 4.207605 5.675654 3.875738 5.265176 5.267800 5.371733 4.541897 2.442223 4.322358 1.392109 2.775939 5.233697 0.000000 4.541965 2.729596 4.789875 4.124709 4.413725 4.284362 4.721476 3.832837 5.256736 4.561704 5.609244 4.705094 2.442170 4.722850 2.779512 1.390140 5.791959 2.422483 0.000000 5.465937 6.960452 4.535761 3.129119 1.344574 2.210814 1.326551 3.227369 5.270222 4.556429 6.604155 2.518377 3.644227 6.785932 4.639013 3.657442 8.301215 5.475901 4.656722 0.000000 3.982529 1.762072 5.079328 4.991293 4.934521 4.528534 5.484719 4.337477 5.742961 5.382830 5.888972 5.111757 2.799109 4.791112 2.390497 2.387075 5.680487 1.388500 1.388168 5.465406 0.000000 5.304137 6.076666 5.561943 4.671732 2.095515 1.320419 1.362993 4.262336 6.583366 6.034915 7.705130 3.490829 4.017847 7.532979 4.478942 3.986666 8.958750 4.911815 4.456024 2.100194 4.889119 0.000000 5.017443 8.469202 2.055618 2.838925 5.110682 6.204954 6.868563 3.003241 1.092802 2.161334 2.153422 3.850537 4.208720 3.508842 4.998833 5.010262 4.687935 6.253504 6.263820 5.612998 6.779066 7.105679 0.000000 5.106896 6.320135 2.931025 2.086538 4.817955 5.689492 5.903697 2.750260 2.195909 1.092891 2.691292 4.199754 2.962264 2.832270 4.063057 2.897855 4.122570 4.868209 3.935590 4.976273 4.793108 6.228677 3.042594 0.000000 6.044253 7.961934 3.222900 2.053776 4.983324 6.146152 6.083514 3.187232 2.197593 1.088191 3.198032 4.260319 4.084646 4.048941 5.299407 4.195277 5.293890 6.327105 5.422554 4.954652 6.356871 6.659545 2.367098 1.783986 0.000000 5.629342 8.025226 3.381939 4.109032 6.727925 7.614351 8.294053 4.283536 2.121366 2.794700 1.097328 5.617390 4.771385 2.168236 5.344374 5.272539 2.762156 6.235842 6.176807 7.201515 6.590681 8.455032 2.485962 2.803038 3.071688 0.000000 4.586450 8.046524 2.774408 4.415706 6.456966 7.223866 8.332510 4.061045 2.137231 3.501130 1.095372 5.157953 4.618736 2.156473 4.845139 5.527596 2.765398 5.856931 6.443942 7.219904 6.565765 8.266688 2.386572 3.750507 4.047521 1.755072 0.000000 2.812947 6.861154 2.601587 3.321937 2.067488 2.553115 4.238526 2.167560 3.971992 4.333119 5.046099 1.086330 2.881894 5.267653 3.130202 4.047021 6.667688 4.389539 5.091868 3.343669 5.212049 3.799161 4.276565 4.909441 5.105147 5.981585 5.213483 0.000000 4.330028 7.858942 2.665520 2.517376 2.086803 3.277130 4.011998 2.142342 3.553066 3.628125 4.964756 1.089199 3.470495 5.576716 4.288588 4.332976 7.058636 5.588884 5.621393 2.776036 6.132476 4.157799 3.554052 4.468106 4.076769 5.671901 5.250756 1.775471 0.000000 3.018323 5.619256 2.665853 4.103881 5.594309 5.978134 7.278325 3.355085 2.838245 3.584895 2.152978 4.620808 3.016793 1.092889 2.818934 3.855236 2.158006 3.520746 4.410225 6.448252 4.244426 6.962374 3.774475 3.325098 4.559171 3.063637 2.489529 4.586983 5.213331 0.000000 4.409999 5.526074 3.279934 3.750851 5.871738 6.403998 7.196145 3.592173 2.830065 2.890450 2.170297 5.103280 3.194383 1.094297 3.556649 3.422268 2.156761 4.059916 3.945976 6.395561 4.217533 7.142282 3.852498 2.179430 3.723205 2.540254 3.067357 5.418738 5.621720 1.751138 0.000000 4.910091 4.865096 3.845837 2.328837 3.420167 3.941724 3.804304 2.691210 4.051797 2.954561 4.845219 3.628727 2.138294 4.533845 3.367115 1.081429 5.883651 3.857333 2.135738 3.322346 3.365893 4.097460 4.888019 2.580613 3.618072 5.268421 5.776267 4.406969 4.253876 4.479051 3.754206 0.000000 6.073922 7.372430 5.017952 5.914848 8.212104 8.780641 9.673090 5.794001 4.232999 4.737111 2.807050 7.239308 5.610978 2.179159 5.711910 5.937167 1.094994 6.098162 6.317969 8.791680 6.376803 9.610026 4.894020 4.203346 5.242826 2.582993 3.140010 7.420488 7.598551 3.075176 2.520562 6.227854 0.000000 5.170230 6.075443 5.056145 6.138844 7.914789 8.216472 9.358666 5.685113 4.756386 5.273213 3.492571 7.057324 5.109152 2.179007 4.818944 5.476155 1.093985 4.907987 5.569473 8.634837 5.280524 9.068957 5.612539 4.651935 6.042852 3.775143 3.765668 7.069565 7.638707 2.498484 2.498161 6.046244 1.768876 0.000000 5.144162 7.444426 4.636273 6.147374 8.015007 8.473064 9.735970 5.649204 4.238289 5.194345 2.792678 6.905019 5.511662 2.177977 5.280813 6.200205 1.095078 5.750954 6.621751 8.831295 6.395941 9.476879 4.831802 4.902756 5.871705 3.102550 2.571129 6.831526 7.299107 2.522091 3.074008 6.694950 1.768011 1.768439 0.000000 2.787316 2.862280 5.071255 5.841638 5.432127 4.855956 6.515420 4.746126 6.020764 6.200006 5.978973 5.292766 3.418693 4.852914 2.153034 3.857295 5.548506 1.081378 3.403418 6.369692 2.154254 5.607439 6.980238 5.818019 7.276428 6.885210 6.320553 4.950942 6.340894 3.952701 4.748390 4.938674 6.494282 5.100838 5.932846 0.000000 5.623575 2.879532 5.695441 4.722463 5.094943 4.974603 4.985370 4.684256 6.007619 5.110970 6.354042 5.540581 3.419084 5.475085 3.861438 2.152931 6.457859 3.404039 1.081955 5.084312 2.154476 4.886328 6.996613 4.390465 5.838082 6.789763 7.263702 6.028025 6.392204 5.304914 4.574391 2.466118 6.856501 6.189726 7.369805 4.299457 0.000000 6.054619 7.647461 4.561954 2.836761 2.130410 3.237099 2.152995 3.361096 5.034944 4.185747 6.449995 2.842335 4.063438 6.821800 5.233439 4.021637 8.341696 6.159779 5.150324 1.077854 6.105253 3.157140 5.243261 4.715456 4.360330 6.914587 7.100061 3.826459 2.749196 6.639659 6.415719 3.440224 8.717655 8.777619 8.886047 7.109427 5.503552 0.000000 5.831545 5.994617 6.482340 5.674641 3.135888 2.099174 2.154124 5.206549 7.541588 6.998913 8.583771 4.478169 4.754122 8.281396 5.005863 4.624698 9.649018 5.182190 4.804690 3.141663 5.077739 1.078742 8.113792 7.102978 7.656491 9.356653 9.141265 4.648997 5.190095 7.656042 7.865950 4.831398 10.336803 9.659069 10.177626 5.752517 5.139300 4.170028 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2604712 0.2372091 0.1606562 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.13D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.06D-07 NBFU= 599 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= 621 620 620 620 621 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26449573829 -1817.26449574 1 1.811345645578e+03 -8.714114276794e+03 2.866696878920e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12043 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.16D+02 6.16D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 3.28D+01 1.21D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 2.69D-01 3.91D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.51D-03 2.71D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 4.77D-06 2.00D-04. 106 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.10D-08 1.09D-05. 44 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 1.75D-11 3.40D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.30D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 738 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.538 -32.109 338.586 27.807 5.820 314.674 289.097 -35.595 353.242 35.942 7.445 348.891 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT104722.900S Wed Sep 8 06:25:17 2021 2.26676233e+00 -1.17434548e+00 -1.24726274e+00 2.85537919e+02 -3.21085690e+01 3.38586061e+02 2.78072604e+01 5.82006157e+00 3.14673527e+02 -6.4263 0.0024 0.0025 0.0026 2.8113 6.2849 25.1496 29.2648 40.9836 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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-0.000002004 -0.000002610 -0.000004243 -0.000000939 -0.000001537 0.000001943 0.000007080 0.000002757 0.000006346 -0.000001174 -0.000004987 0.000002042 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF21 #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 propiconazole_RR CONF21 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 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2218.8517245423 39 39 39 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 -0.0511522913 PCM SMD-Coulomb. 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4.528534 5.484719 4.337477 5.742961 5.382830 5.888972 5.111757 2.799109 4.791112 2.390497 2.387075 5.680487 1.388500 1.388168 5.465406 0.000000 5.304137 6.076666 5.561943 4.671732 2.095515 1.320419 1.362993 4.262336 6.583366 6.034915 7.705130 3.490829 4.017847 7.532979 4.478942 3.986666 8.958750 4.911815 4.456024 2.100194 4.889119 0.000000 5.017443 8.469202 2.055618 2.838925 5.110682 6.204954 6.868563 3.003241 1.092802 2.161334 2.153422 3.850537 4.208720 3.508842 4.998833 5.010262 4.687935 6.253504 6.263820 5.612998 6.779066 7.105679 0.000000 5.106896 6.320135 2.931025 2.086538 4.817955 5.689492 5.903697 2.750260 2.195909 1.092891 2.691292 4.199754 2.962264 2.832270 4.063057 2.897855 4.122570 4.868209 3.935590 4.976273 4.793108 6.228677 3.042594 0.000000 6.044253 7.961934 3.222900 2.053776 4.983324 6.146152 6.083514 3.187232 2.197593 1.088191 3.198032 4.260319 4.084646 4.048941 5.299407 4.195277 5.293890 6.327105 5.422554 4.954652 6.356871 6.659545 2.367098 1.783986 0.000000 5.629342 8.025226 3.381939 4.109032 6.727925 7.614351 8.294053 4.283536 2.121366 2.794700 1.097328 5.617390 4.771385 2.168236 5.344374 5.272539 2.762156 6.235842 6.176807 7.201515 6.590681 8.455032 2.485962 2.803038 3.071688 0.000000 4.586450 8.046524 2.774408 4.415706 6.456966 7.223866 8.332510 4.061045 2.137231 3.501130 1.095372 5.157953 4.618736 2.156473 4.845139 5.527596 2.765398 5.856931 6.443942 7.219904 6.565765 8.266688 2.386572 3.750507 4.047521 1.755072 0.000000 2.812947 6.861154 2.601587 3.321937 2.067488 2.553115 4.238526 2.167560 3.971992 4.333119 5.046099 1.086330 2.881894 5.267653 3.130202 4.047021 6.667688 4.389539 5.091868 3.343669 5.212049 3.799161 4.276565 4.909441 5.105147 5.981585 5.213483 0.000000 4.330028 7.858942 2.665520 2.517376 2.086803 3.277130 4.011998 2.142342 3.553066 3.628125 4.964756 1.089199 3.470495 5.576716 4.288588 4.332976 7.058636 5.588884 5.621393 2.776036 6.132476 4.157799 3.554052 4.468106 4.076769 5.671901 5.250756 1.775471 0.000000 3.018323 5.619256 2.665853 4.103881 5.594309 5.978134 7.278325 3.355085 2.838245 3.584895 2.152978 4.620808 3.016793 1.092889 2.818934 3.855236 2.158006 3.520746 4.410225 6.448252 4.244426 6.962374 3.774475 3.325098 4.559171 3.063637 2.489529 4.586983 5.213331 0.000000 4.409999 5.526074 3.279934 3.750851 5.871738 6.403998 7.196145 3.592173 2.830065 2.890450 2.170297 5.103280 3.194383 1.094297 3.556649 3.422268 2.156761 4.059916 3.945976 6.395561 4.217533 7.142282 3.852498 2.179430 3.723205 2.540254 3.067357 5.418738 5.621720 1.751138 0.000000 4.910091 4.865096 3.845837 2.328837 3.420167 3.941724 3.804304 2.691210 4.051797 2.954561 4.845219 3.628727 2.138294 4.533845 3.367115 1.081429 5.883651 3.857333 2.135738 3.322346 3.365893 4.097460 4.888019 2.580613 3.618072 5.268421 5.776267 4.406969 4.253876 4.479051 3.754206 0.000000 6.073922 7.372430 5.017952 5.914848 8.212104 8.780641 9.673090 5.794001 4.232999 4.737111 2.807050 7.239308 5.610978 2.179159 5.711910 5.937167 1.094994 6.098162 6.317969 8.791680 6.376803 9.610026 4.894020 4.203346 5.242826 2.582993 3.140010 7.420488 7.598551 3.075176 2.520562 6.227854 0.000000 5.170230 6.075443 5.056145 6.138844 7.914789 8.216472 9.358666 5.685113 4.756386 5.273213 3.492571 7.057324 5.109152 2.179007 4.818944 5.476155 1.093985 4.907987 5.569473 8.634837 5.280524 9.068957 5.612539 4.651935 6.042852 3.775143 3.765668 7.069565 7.638707 2.498484 2.498161 6.046244 1.768876 0.000000 5.144162 7.444426 4.636273 6.147374 8.015007 8.473064 9.735970 5.649204 4.238289 5.194345 2.792678 6.905019 5.511662 2.177977 5.280813 6.200205 1.095078 5.750954 6.621751 8.831295 6.395941 9.476879 4.831802 4.902756 5.871705 3.102550 2.571129 6.831526 7.299107 2.522091 3.074008 6.694950 1.768011 1.768439 0.000000 2.787316 2.862280 5.071255 5.841638 5.432127 4.855956 6.515420 4.746126 6.020764 6.200006 5.978973 5.292766 3.418693 4.852914 2.153034 3.857295 5.548506 1.081378 3.403418 6.369692 2.154254 5.607439 6.980238 5.818019 7.276428 6.885210 6.320553 4.950942 6.340894 3.952701 4.748390 4.938674 6.494282 5.100838 5.932846 0.000000 5.623575 2.879532 5.695441 4.722463 5.094943 4.974603 4.985370 4.684256 6.007619 5.110970 6.354042 5.540581 3.419084 5.475085 3.861438 2.152931 6.457859 3.404039 1.081955 5.084312 2.154476 4.886328 6.996613 4.390465 5.838082 6.789763 7.263702 6.028025 6.392204 5.304914 4.574391 2.466118 6.856501 6.189726 7.369805 4.299457 0.000000 6.054619 7.647461 4.561954 2.836761 2.130410 3.237099 2.152995 3.361096 5.034944 4.185747 6.449995 2.842335 4.063438 6.821800 5.233439 4.021637 8.341696 6.159779 5.150324 1.077854 6.105253 3.157140 5.243261 4.715456 4.360330 6.914587 7.100061 3.826459 2.749196 6.639659 6.415719 3.440224 8.717655 8.777619 8.886047 7.109427 5.503552 0.000000 5.831545 5.994617 6.482340 5.674641 3.135888 2.099174 2.154124 5.206549 7.541588 6.998913 8.583771 4.478169 4.754122 8.281396 5.005863 4.624698 9.649018 5.182190 4.804690 3.141663 5.077739 1.078742 8.113792 7.102978 7.656491 9.356653 9.141265 4.648997 5.190095 7.656042 7.865950 4.831398 10.336803 9.659069 10.177626 5.752517 5.139300 4.170028 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2604712 0.2372091 0.1606562 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.13D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.06D-07 NBFU= 599 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= 620 620 620 620 620 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26449573809 -1817.26449573814 -0.000000000050 -1817.26449574 2 1.811345645203e+03 -8.714114275279e+03 2.866696877782e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. PT1552.700S Wed Sep 8 06:26:26 2021 GINC-CIBELES2-316 PAULAPLA 08-Sep-2021 0 Wavefunction propiconazole_RR CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2644957 RMSD=3.624e-09 Dipole=-2.3437567,0.7909947,-1.3978898 Quadrupole=-4.8884492,2.3064267,2.5820225,-8.4471347,6.390725,-1.4995662 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.7092187338 -0.5218201421 2.5084806196 0 1.7684385645 -4.1934173726 -0.5493304704 0 -1.83016567 1.4804199897 0.5004599549 0 -0.5817868381 2.0386370085 -1.3000290824 0 1.780599221 2.2391842245 0.4918539273 0 2.6396689688 1.4061588795 1.1458891895 0 3.6313543538 2.2895576657 -0.6842891637 0 -0.5100248181 1.4395539398 -0.0182345681 0 -2.7726071369 1.6618562691 -0.5990997097 0 -1.8687617068 1.6772144097 -1.8352844808 0 -3.8593418279 0.5930689242 -0.5806836218 0 0.3779010664 2.3334507993 0.864786842 0 0.0307195328 0.0013040916 -0.1149963806 0 -3.3675184151 -0.8577792218 -0.5440902255 0 -0.0138528597 -0.9214925299 0.9361152564 0 0.6579051791 -0.4079023495 -1.2952431469 0 -4.5277695883 -1.8546378552 -0.5675567853 0 0.5080094037 -2.2062989338 0.8140551174 0 1.1940777809 -1.6812149495 -1.4491334743 0 2.3862867559 2.7393780738 -0.5993970797 0 1.1046512173 -2.5693451544 -0.3860066668 0 3.7309748794 1.4777081999 0.4059975749 0 -3.2242033677 2.6471087147 -0.459258807 0 -1.8129348936 0.7018931694 -2.3252268064 0 -2.1538643226 2.4371791914 -2.5600812102 0 -4.4816887432 0.7556267409 -1.4697212964 0 -4.5049839234 0.7759360112 0.2850788627 0 0.2861732474 2.0393316314 1.9065123584 0 0.0408524529 3.3626411187 0.7485110973 0 -2.7717711534 -1.0096154972 0.3594792748 0 -2.7013756674 -1.0546126046 -1.3896646561 0 0.7264859204 0.2932116281 -2.1157459635 0 -5.123480947 -1.7463430871 -1.479922865 0 -4.1645461224 -2.8857006827 -0.5253392571 0 -5.1962703214 -1.7005182571 0.2859947068 0 0.4536350768 -2.9016200264 1.6404631962 0 1.6704469243 -1.9701087537 -2.3766238356 0 1.8968987473 3.4180863926 -1.278826636 0 4.6271279821 0.9345368758 0.6620402156 Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF21 #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 propiconazole_RR CONF21 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 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2218.8517245423 39 39 39 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 -0.0511522913 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382343 0.000000 3.049202 6.800327 0.000000 4.590961 6.702657 2.260933 0.000000 4.229553 6.516331 3.689637 2.971857 0.000000 4.097415 5.915071 4.516804 4.093937 1.363706 0.000000 6.077680 6.746676 5.646816 4.265285 2.193432 2.261280 0.000000 3.204833 6.099494 1.418974 1.416703 2.479225 3.358105 4.279855 0.000000 4.322392 7.409980 1.459502 2.330871 4.717539 5.692372 6.435215 2.346508 0.000000 5.004856 7.024758 2.344338 1.439941 4.364541 5.411729 5.652524 2.281298 1.531445 0.000000 4.550735 7.388054 2.464512 3.653696 5.972350 6.773427 7.681103 3.500116 1.524348 2.590715 0.000000 3.469313 6.821534 2.394985 2.386282 1.454485 2.460586 3.603682 1.538568 3.538320 3.573307 4.803389 0.000000 2.775572 4.561140 2.455497 2.435199 2.904902 3.220259 4.304041 1.539588 3.293999 3.062041 3.962276 2.553315 0.000000 4.061726 6.124097 2.986924 4.089128 6.096514 6.638354 7.675259 3.703989 2.589500 3.215532 1.532380 5.118305 3.531312 0.000000 1.765108 4.011060 3.042691 3.753033 3.661599 3.535979 5.120946 2.594515 4.079375 4.227839 4.402540 3.279210 1.399420 3.666352 0.000000 4.043553 4.014946 3.602889 2.742702 3.385443 3.630060 4.060906 2.531384 4.066563 3.320151 4.681673 3.501307 1.397782 4.119545 2.386209 0.000000 5.081313 6.716581 4.420445 5.591501 7.594554 8.058590 9.152010 5.224531 3.930308 4.599069 2.537368 6.607367 4.942586 1.529856 4.848426 5.432660 0.000000 2.681453 2.719585 4.376905 4.865849 4.635258 4.207605 5.675654 3.875738 5.265176 5.267800 5.371733 4.541897 2.442223 4.322358 1.392109 2.775939 5.233697 0.000000 4.541965 2.729596 4.789875 4.124709 4.413725 4.284362 4.721476 3.832837 5.256736 4.561704 5.609244 4.705094 2.442170 4.722850 2.779512 1.390140 5.791959 2.422483 0.000000 5.465937 6.960452 4.535761 3.129119 1.344574 2.210814 1.326551 3.227369 5.270222 4.556429 6.604155 2.518377 3.644227 6.785932 4.639013 3.657442 8.301215 5.475901 4.656722 0.000000 3.982529 1.762072 5.079328 4.991293 4.934521 4.528534 5.484719 4.337477 5.742961 5.382830 5.888972 5.111757 2.799109 4.791112 2.390497 2.387075 5.680487 1.388500 1.388168 5.465406 0.000000 5.304137 6.076666 5.561943 4.671732 2.095515 1.320419 1.362993 4.262336 6.583366 6.034915 7.705130 3.490829 4.017847 7.532979 4.478942 3.986666 8.958750 4.911815 4.456024 2.100194 4.889119 0.000000 5.017443 8.469202 2.055618 2.838925 5.110682 6.204954 6.868563 3.003241 1.092802 2.161334 2.153422 3.850537 4.208720 3.508842 4.998833 5.010262 4.687935 6.253504 6.263820 5.612998 6.779066 7.105679 0.000000 5.106896 6.320135 2.931025 2.086538 4.817955 5.689492 5.903697 2.750260 2.195909 1.092891 2.691292 4.199754 2.962264 2.832270 4.063057 2.897855 4.122570 4.868209 3.935590 4.976273 4.793108 6.228677 3.042594 0.000000 6.044253 7.961934 3.222900 2.053776 4.983324 6.146152 6.083514 3.187232 2.197593 1.088191 3.198032 4.260319 4.084646 4.048941 5.299407 4.195277 5.293890 6.327105 5.422554 4.954652 6.356871 6.659545 2.367098 1.783986 0.000000 5.629342 8.025226 3.381939 4.109032 6.727925 7.614351 8.294053 4.283536 2.121366 2.794700 1.097328 5.617390 4.771385 2.168236 5.344374 5.272539 2.762156 6.235842 6.176807 7.201515 6.590681 8.455032 2.485962 2.803038 3.071688 0.000000 4.586450 8.046524 2.774408 4.415706 6.456966 7.223866 8.332510 4.061045 2.137231 3.501130 1.095372 5.157953 4.618736 2.156473 4.845139 5.527596 2.765398 5.856931 6.443942 7.219904 6.565765 8.266688 2.386572 3.750507 4.047521 1.755072 0.000000 2.812947 6.861154 2.601587 3.321937 2.067488 2.553115 4.238526 2.167560 3.971992 4.333119 5.046099 1.086330 2.881894 5.267653 3.130202 4.047021 6.667688 4.389539 5.091868 3.343669 5.212049 3.799161 4.276565 4.909441 5.105147 5.981585 5.213483 0.000000 4.330028 7.858942 2.665520 2.517376 2.086803 3.277130 4.011998 2.142342 3.553066 3.628125 4.964756 1.089199 3.470495 5.576716 4.288588 4.332976 7.058636 5.588884 5.621393 2.776036 6.132476 4.157799 3.554052 4.468106 4.076769 5.671901 5.250756 1.775471 0.000000 3.018323 5.619256 2.665853 4.103881 5.594309 5.978134 7.278325 3.355085 2.838245 3.584895 2.152978 4.620808 3.016793 1.092889 2.818934 3.855236 2.158006 3.520746 4.410225 6.448252 4.244426 6.962374 3.774475 3.325098 4.559171 3.063637 2.489529 4.586983 5.213331 0.000000 4.409999 5.526074 3.279934 3.750851 5.871738 6.403998 7.196145 3.592173 2.830065 2.890450 2.170297 5.103280 3.194383 1.094297 3.556649 3.422268 2.156761 4.059916 3.945976 6.395561 4.217533 7.142282 3.852498 2.179430 3.723205 2.540254 3.067357 5.418738 5.621720 1.751138 0.000000 4.910091 4.865096 3.845837 2.328837 3.420167 3.941724 3.804304 2.691210 4.051797 2.954561 4.845219 3.628727 2.138294 4.533845 3.367115 1.081429 5.883651 3.857333 2.135738 3.322346 3.365893 4.097460 4.888019 2.580613 3.618072 5.268421 5.776267 4.406969 4.253876 4.479051 3.754206 0.000000 6.073922 7.372430 5.017952 5.914848 8.212104 8.780641 9.673090 5.794001 4.232999 4.737111 2.807050 7.239308 5.610978 2.179159 5.711910 5.937167 1.094994 6.098162 6.317969 8.791680 6.376803 9.610026 4.894020 4.203346 5.242826 2.582993 3.140010 7.420488 7.598551 3.075176 2.520562 6.227854 0.000000 5.170230 6.075443 5.056145 6.138844 7.914789 8.216472 9.358666 5.685113 4.756386 5.273213 3.492571 7.057324 5.109152 2.179007 4.818944 5.476155 1.093985 4.907987 5.569473 8.634837 5.280524 9.068957 5.612539 4.651935 6.042852 3.775143 3.765668 7.069565 7.638707 2.498484 2.498161 6.046244 1.768876 0.000000 5.144162 7.444426 4.636273 6.147374 8.015007 8.473064 9.735970 5.649204 4.238289 5.194345 2.792678 6.905019 5.511662 2.177977 5.280813 6.200205 1.095078 5.750954 6.621751 8.831295 6.395941 9.476879 4.831802 4.902756 5.871705 3.102550 2.571129 6.831526 7.299107 2.522091 3.074008 6.694950 1.768011 1.768439 0.000000 2.787316 2.862280 5.071255 5.841638 5.432127 4.855956 6.515420 4.746126 6.020764 6.200006 5.978973 5.292766 3.418693 4.852914 2.153034 3.857295 5.548506 1.081378 3.403418 6.369692 2.154254 5.607439 6.980238 5.818019 7.276428 6.885210 6.320553 4.950942 6.340894 3.952701 4.748390 4.938674 6.494282 5.100838 5.932846 0.000000 5.623575 2.879532 5.695441 4.722463 5.094943 4.974603 4.985370 4.684256 6.007619 5.110970 6.354042 5.540581 3.419084 5.475085 3.861438 2.152931 6.457859 3.404039 1.081955 5.084312 2.154476 4.886328 6.996613 4.390465 5.838082 6.789763 7.263702 6.028025 6.392204 5.304914 4.574391 2.466118 6.856501 6.189726 7.369805 4.299457 0.000000 6.054619 7.647461 4.561954 2.836761 2.130410 3.237099 2.152995 3.361096 5.034944 4.185747 6.449995 2.842335 4.063438 6.821800 5.233439 4.021637 8.341696 6.159779 5.150324 1.077854 6.105253 3.157140 5.243261 4.715456 4.360330 6.914587 7.100061 3.826459 2.749196 6.639659 6.415719 3.440224 8.717655 8.777619 8.886047 7.109427 5.503552 0.000000 5.831545 5.994617 6.482340 5.674641 3.135888 2.099174 2.154124 5.206549 7.541588 6.998913 8.583771 4.478169 4.754122 8.281396 5.005863 4.624698 9.649018 5.182190 4.804690 3.141663 5.077739 1.078742 8.113792 7.102978 7.656491 9.356653 9.141265 4.648997 5.190095 7.656042 7.865950 4.831398 10.336803 9.659069 10.177626 5.752517 5.139300 4.170028 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2604712 0.2372091 0.1606562 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.13D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.06D-07 NBFU= 599 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= 620 620 620 620 620 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26449573809 -1817.26449574 1 1.811345644949e+03 -8.714114277941e+03 2.866696880698e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0041 247.77 0.0017 0.000 87 90 -0.17273 88 90 0.39474 89 90 -0.10727 89 91 0.53954 -1817.08059847 2 Singlet-A 5.4762 226.40 0.1008 0.000 88 90 0.11406 88 91 -0.28973 89 90 0.61316 3 Singlet-A 5.5119 224.94 0.0076 0.000 87 90 0.59754 88 90 0.34504 4 Singlet-A 5.6288 220.27 0.0103 0.000 87 91 0.57489 88 91 0.38421 5 Singlet-A 5.7405 215.98 0.0024 0.000 89 92 0.33370 89 93 0.60436 6 Singlet-A 5.8687 211.26 0.0740 0.000 86 90 0.56250 86 91 -0.11649 87 90 0.21554 87 91 0.12881 88 90 -0.18937 88 91 -0.13132 89 91 0.19302 7 Singlet-A 5.9359 208.87 0.0533 0.000 86 90 0.19004 86 91 0.50254 87 91 0.22024 88 90 0.18204 88 91 -0.22570 89 90 -0.10200 89 91 -0.20717 8 Singlet-A 5.9826 207.24 0.0091 0.000 89 92 0.60885 89 93 -0.33560 9 Singlet-A 6.0068 206.41 0.0153 0.000 86 90 -0.10654 87 93 -0.22537 88 92 0.29612 88 93 0.54548 10 Singlet-A 6.0930 203.48 0.0998 0.000 85 90 0.55897 86 90 0.18468 86 91 -0.22107 88 90 0.19940 89 91 -0.14437 PT44052.100S Wed Sep 8 06:57:08 2021 GINC-CIBELES2-316 PAULAPLA 08-Sep-2021 0 Electronic spectrum propiconazole_RR CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2644957 RMSD=5.065e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.7092187338 -0.5218201421 2.5084806196 0 1.7684385645 -4.1934173726 -0.5493304704 0 -1.83016567 1.4804199897 0.5004599549 0 -0.5817868381 2.0386370085 -1.3000290824 0 1.780599221 2.2391842245 0.4918539273 0 2.6396689688 1.4061588795 1.1458891895 0 3.6313543538 2.2895576657 -0.6842891637 0 -0.5100248181 1.4395539398 -0.0182345681 0 -2.7726071369 1.6618562691 -0.5990997097 0 -1.8687617068 1.6772144097 -1.8352844808 0 -3.8593418279 0.5930689242 -0.5806836218 0 0.3779010664 2.3334507993 0.864786842 0 0.0307195328 0.0013040916 -0.1149963806 0 -3.3675184151 -0.8577792218 -0.5440902255 0 -0.0138528597 -0.9214925299 0.9361152564 0 0.6579051791 -0.4079023495 -1.2952431469 0 -4.5277695883 -1.8546378552 -0.5675567853 0 0.5080094037 -2.2062989338 0.8140551174 0 1.1940777809 -1.6812149495 -1.4491334743 0 2.3862867559 2.7393780738 -0.5993970797 0 1.1046512173 -2.5693451544 -0.3860066668 0 3.7309748794 1.4777081999 0.4059975749 0 -3.2242033677 2.6471087147 -0.459258807 0 -1.8129348936 0.7018931694 -2.3252268064 0 -2.1538643226 2.4371791914 -2.5600812102 0 -4.4816887432 0.7556267409 -1.4697212964 0 -4.5049839234 0.7759360112 0.2850788627 0 0.2861732474 2.0393316314 1.9065123584 0 0.0408524529 3.3626411187 0.7485110973 0 -2.7717711534 -1.0096154972 0.3594792748 0 -2.7013756674 -1.0546126046 -1.3896646561 0 0.7264859204 0.2932116281 -2.1157459635 0 -5.123480947 -1.7463430871 -1.479922865 0 -4.1645461224 -2.8857006827 -0.5253392571 0 -5.1962703214 -1.7005182571 0.2859947068 0 0.4536350768 -2.9016200264 1.6404631962 0 1.6704469243 -1.9701087537 -2.3766238356 0 1.8968987473 3.4180863926 -1.278826636 0 4.6271279821 0.9345368758 0.6620402156 Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF21 #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 propiconazole_RR CONF21 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 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1159 A 1027 A 1027 1497 1159 89 89 2218.8517245423 39 39 39 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 -0.0511522913 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382343 0.000000 3.049202 6.800327 0.000000 4.590961 6.702657 2.260933 0.000000 4.229553 6.516331 3.689637 2.971857 0.000000 4.097415 5.915071 4.516804 4.093937 1.363706 0.000000 6.077680 6.746676 5.646816 4.265285 2.193432 2.261280 0.000000 3.204833 6.099494 1.418974 1.416703 2.479225 3.358105 4.279855 0.000000 4.322392 7.409980 1.459502 2.330871 4.717539 5.692372 6.435215 2.346508 0.000000 5.004856 7.024758 2.344338 1.439941 4.364541 5.411729 5.652524 2.281298 1.531445 0.000000 4.550735 7.388054 2.464512 3.653696 5.972350 6.773427 7.681103 3.500116 1.524348 2.590715 0.000000 3.469313 6.821534 2.394985 2.386282 1.454485 2.460586 3.603682 1.538568 3.538320 3.573307 4.803389 0.000000 2.775572 4.561140 2.455497 2.435199 2.904902 3.220259 4.304041 1.539588 3.293999 3.062041 3.962276 2.553315 0.000000 4.061726 6.124097 2.986924 4.089128 6.096514 6.638354 7.675259 3.703989 2.589500 3.215532 1.532380 5.118305 3.531312 0.000000 1.765108 4.011060 3.042691 3.753033 3.661599 3.535979 5.120946 2.594515 4.079375 4.227839 4.402540 3.279210 1.399420 3.666352 0.000000 4.043553 4.014946 3.602889 2.742702 3.385443 3.630060 4.060906 2.531384 4.066563 3.320151 4.681673 3.501307 1.397782 4.119545 2.386209 0.000000 5.081313 6.716581 4.420445 5.591501 7.594554 8.058590 9.152010 5.224531 3.930308 4.599069 2.537368 6.607367 4.942586 1.529856 4.848426 5.432660 0.000000 2.681453 2.719585 4.376905 4.865849 4.635258 4.207605 5.675654 3.875738 5.265176 5.267800 5.371733 4.541897 2.442223 4.322358 1.392109 2.775939 5.233697 0.000000 4.541965 2.729596 4.789875 4.124709 4.413725 4.284362 4.721476 3.832837 5.256736 4.561704 5.609244 4.705094 2.442170 4.722850 2.779512 1.390140 5.791959 2.422483 0.000000 5.465937 6.960452 4.535761 3.129119 1.344574 2.210814 1.326551 3.227369 5.270222 4.556429 6.604155 2.518377 3.644227 6.785932 4.639013 3.657442 8.301215 5.475901 4.656722 0.000000 3.982529 1.762072 5.079328 4.991293 4.934521 4.528534 5.484719 4.337477 5.742961 5.382830 5.888972 5.111757 2.799109 4.791112 2.390497 2.387075 5.680487 1.388500 1.388168 5.465406 0.000000 5.304137 6.076666 5.561943 4.671732 2.095515 1.320419 1.362993 4.262336 6.583366 6.034915 7.705130 3.490829 4.017847 7.532979 4.478942 3.986666 8.958750 4.911815 4.456024 2.100194 4.889119 0.000000 5.017443 8.469202 2.055618 2.838925 5.110682 6.204954 6.868563 3.003241 1.092802 2.161334 2.153422 3.850537 4.208720 3.508842 4.998833 5.010262 4.687935 6.253504 6.263820 5.612998 6.779066 7.105679 0.000000 5.106896 6.320135 2.931025 2.086538 4.817955 5.689492 5.903697 2.750260 2.195909 1.092891 2.691292 4.199754 2.962264 2.832270 4.063057 2.897855 4.122570 4.868209 3.935590 4.976273 4.793108 6.228677 3.042594 0.000000 6.044253 7.961934 3.222900 2.053776 4.983324 6.146152 6.083514 3.187232 2.197593 1.088191 3.198032 4.260319 4.084646 4.048941 5.299407 4.195277 5.293890 6.327105 5.422554 4.954652 6.356871 6.659545 2.367098 1.783986 0.000000 5.629342 8.025226 3.381939 4.109032 6.727925 7.614351 8.294053 4.283536 2.121366 2.794700 1.097328 5.617390 4.771385 2.168236 5.344374 5.272539 2.762156 6.235842 6.176807 7.201515 6.590681 8.455032 2.485962 2.803038 3.071688 0.000000 4.586450 8.046524 2.774408 4.415706 6.456966 7.223866 8.332510 4.061045 2.137231 3.501130 1.095372 5.157953 4.618736 2.156473 4.845139 5.527596 2.765398 5.856931 6.443942 7.219904 6.565765 8.266688 2.386572 3.750507 4.047521 1.755072 0.000000 2.812947 6.861154 2.601587 3.321937 2.067488 2.553115 4.238526 2.167560 3.971992 4.333119 5.046099 1.086330 2.881894 5.267653 3.130202 4.047021 6.667688 4.389539 5.091868 3.343669 5.212049 3.799161 4.276565 4.909441 5.105147 5.981585 5.213483 0.000000 4.330028 7.858942 2.665520 2.517376 2.086803 3.277130 4.011998 2.142342 3.553066 3.628125 4.964756 1.089199 3.470495 5.576716 4.288588 4.332976 7.058636 5.588884 5.621393 2.776036 6.132476 4.157799 3.554052 4.468106 4.076769 5.671901 5.250756 1.775471 0.000000 3.018323 5.619256 2.665853 4.103881 5.594309 5.978134 7.278325 3.355085 2.838245 3.584895 2.152978 4.620808 3.016793 1.092889 2.818934 3.855236 2.158006 3.520746 4.410225 6.448252 4.244426 6.962374 3.774475 3.325098 4.559171 3.063637 2.489529 4.586983 5.213331 0.000000 4.409999 5.526074 3.279934 3.750851 5.871738 6.403998 7.196145 3.592173 2.830065 2.890450 2.170297 5.103280 3.194383 1.094297 3.556649 3.422268 2.156761 4.059916 3.945976 6.395561 4.217533 7.142282 3.852498 2.179430 3.723205 2.540254 3.067357 5.418738 5.621720 1.751138 0.000000 4.910091 4.865096 3.845837 2.328837 3.420167 3.941724 3.804304 2.691210 4.051797 2.954561 4.845219 3.628727 2.138294 4.533845 3.367115 1.081429 5.883651 3.857333 2.135738 3.322346 3.365893 4.097460 4.888019 2.580613 3.618072 5.268421 5.776267 4.406969 4.253876 4.479051 3.754206 0.000000 6.073922 7.372430 5.017952 5.914848 8.212104 8.780641 9.673090 5.794001 4.232999 4.737111 2.807050 7.239308 5.610978 2.179159 5.711910 5.937167 1.094994 6.098162 6.317969 8.791680 6.376803 9.610026 4.894020 4.203346 5.242826 2.582993 3.140010 7.420488 7.598551 3.075176 2.520562 6.227854 0.000000 5.170230 6.075443 5.056145 6.138844 7.914789 8.216472 9.358666 5.685113 4.756386 5.273213 3.492571 7.057324 5.109152 2.179007 4.818944 5.476155 1.093985 4.907987 5.569473 8.634837 5.280524 9.068957 5.612539 4.651935 6.042852 3.775143 3.765668 7.069565 7.638707 2.498484 2.498161 6.046244 1.768876 0.000000 5.144162 7.444426 4.636273 6.147374 8.015007 8.473064 9.735970 5.649204 4.238289 5.194345 2.792678 6.905019 5.511662 2.177977 5.280813 6.200205 1.095078 5.750954 6.621751 8.831295 6.395941 9.476879 4.831802 4.902756 5.871705 3.102550 2.571129 6.831526 7.299107 2.522091 3.074008 6.694950 1.768011 1.768439 0.000000 2.787316 2.862280 5.071255 5.841638 5.432127 4.855956 6.515420 4.746126 6.020764 6.200006 5.978973 5.292766 3.418693 4.852914 2.153034 3.857295 5.548506 1.081378 3.403418 6.369692 2.154254 5.607439 6.980238 5.818019 7.276428 6.885210 6.320553 4.950942 6.340894 3.952701 4.748390 4.938674 6.494282 5.100838 5.932846 0.000000 5.623575 2.879532 5.695441 4.722463 5.094943 4.974603 4.985370 4.684256 6.007619 5.110970 6.354042 5.540581 3.419084 5.475085 3.861438 2.152931 6.457859 3.404039 1.081955 5.084312 2.154476 4.886328 6.996613 4.390465 5.838082 6.789763 7.263702 6.028025 6.392204 5.304914 4.574391 2.466118 6.856501 6.189726 7.369805 4.299457 0.000000 6.054619 7.647461 4.561954 2.836761 2.130410 3.237099 2.152995 3.361096 5.034944 4.185747 6.449995 2.842335 4.063438 6.821800 5.233439 4.021637 8.341696 6.159779 5.150324 1.077854 6.105253 3.157140 5.243261 4.715456 4.360330 6.914587 7.100061 3.826459 2.749196 6.639659 6.415719 3.440224 8.717655 8.777619 8.886047 7.109427 5.503552 0.000000 5.831545 5.994617 6.482340 5.674641 3.135888 2.099174 2.154124 5.206549 7.541588 6.998913 8.583771 4.478169 4.754122 8.281396 5.005863 4.624698 9.649018 5.182190 4.804690 3.141663 5.077739 1.078742 8.113792 7.102978 7.656491 9.356653 9.141265 4.648997 5.190095 7.656042 7.865950 4.831398 10.336803 9.659069 10.177626 5.752517 5.139300 4.170028 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2604712 0.2372091 0.1606562 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= 1027 RedAO= T EigKep= 1.16D-06 NBF= 1027 NBsUse= 1023 1.00D-06 EigRej= 9.83D-07 NBFU= 1023 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1149 1146 1149 1149 1149 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26900944664 -1817.33449200123 -0.065482554593 -1817.33441863807 0.000073363158 -1817.33494714813 -0.000528510063 -1817.33498293060 -0.000035782461 -1817.33498722838 -0.000004297788 -1817.33498781451 -0.000000586122 -1817.33498785586 -0.000000041357 -1817.33498786111 -0.000000005245 -1817.33498786150 -0.000000000397 -1817.33498786142 0.000000000084 -1817.33498786162 -0.000000000203 -1817.33498786155 0.000000000070 -1817.33498786 13 1.811035773433e+03 -8.714230611440e+03 2.867052593588e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244007872 LenY= 4242663432 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. PT45739.100S Wed Sep 8 07:28:58 2021 GINC-CIBELES2-316 PAULAPLA 08-Sep-2021 0 Single Point propiconazole_RR CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3349879 RMSD=1.722e-09 Dipole=-2.3064193,0.8109954,-1.3610532 Quadrupole=-4.8889705,2.2900564,2.5989141,-8.22682,6.1755472,-1.4430547 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.7092187338 -0.5218201421 2.5084806196 0 1.7684385645 -4.1934173726 -0.5493304704 0 -1.83016567 1.4804199897 0.5004599549 0 -0.5817868381 2.0386370085 -1.3000290824 0 1.780599221 2.2391842245 0.4918539273 0 2.6396689688 1.4061588795 1.1458891895 0 3.6313543538 2.2895576657 -0.6842891637 0 -0.5100248181 1.4395539398 -0.0182345681 0 -2.7726071369 1.6618562691 -0.5990997097 0 -1.8687617068 1.6772144097 -1.8352844808 0 -3.8593418279 0.5930689242 -0.5806836218 0 0.3779010664 2.3334507993 0.864786842 0 0.0307195328 0.0013040916 -0.1149963806 0 -3.3675184151 -0.8577792218 -0.5440902255 0 -0.0138528597 -0.9214925299 0.9361152564 0 0.6579051791 -0.4079023495 -1.2952431469 0 -4.5277695883 -1.8546378552 -0.5675567853 0 0.5080094037 -2.2062989338 0.8140551174 0 1.1940777809 -1.6812149495 -1.4491334743 0 2.3862867559 2.7393780738 -0.5993970797 0 1.1046512173 -2.5693451544 -0.3860066668 0 3.7309748794 1.4777081999 0.4059975749 0 -3.2242033677 2.6471087147 -0.459258807 0 -1.8129348936 0.7018931694 -2.3252268064 0 -2.1538643226 2.4371791914 -2.5600812102 0 -4.4816887432 0.7556267409 -1.4697212964 0 -4.5049839234 0.7759360112 0.2850788627 0 0.2861732474 2.0393316314 1.9065123584 0 0.0408524529 3.3626411187 0.7485110973 0 -2.7717711534 -1.0096154972 0.3594792748 0 -2.7013756674 -1.0546126046 -1.3896646561 0 0.7264859204 0.2932116281 -2.1157459635 0 -5.123480947 -1.7463430871 -1.479922865 0 -4.1645461224 -2.8857006827 -0.5253392571 0 -5.1962703214 -1.7005182571 0.2859947068 0 0.4536350768 -2.9016200264 1.6404631962 0 1.6704469243 -1.9701087537 -2.3766238356 0 1.8968987473 3.4180863926 -1.278826636 0 4.6271279821 0.9345368758 0.6620402156