Gaussian 16 GINC-DEPAZ06 PAULAPLA Optimization propiconazole_RS CONF187 water EM64L-G16RevC.01 17-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-2651644/Gau-24679.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2651644/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF187/o #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_RS CONF187 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 1.7324 1.7275 1.3965 1.4285 1.3949 1.4177 1.3356 1.4368 1.3331 1.3076 1.3099 1.3467 1.5325 1.529 1.5262 1.5184 1.0931 1.0895 1.0949 1.5251 1.0946 1.095 1.088 1.0889 1.3944 1.3913 1.522 1.092 1.0924 1.3866 1.3849 1.0809 1.0909 1.0916 1.0906 1.3837 1.081 1.3831 1.0808 1.0781 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 39 109.8889 106.4534 122.7714 109.7431 127.2405 102.2143 101.8718 106.4515 110.9215 110.7753 108.3103 111.3152 109.0297 102.8081 110.7403 108.5167 113.5181 110.5006 110.4301 102.9977 108.6388 111.2581 113.5252 111.7997 108.5249 114.6443 109.1167 107.4032 110.025 109.1233 106.159 112.3958 107.9483 109.0889 110.4904 109.6033 107.1587 123.0208 119.7733 117.1843 113.7666 109.8525 108.2231 109.7399 109.1249 105.8145 121.8594 116.2676 121.8622 122.2084 119.515 118.2765 112.3093 111.2548 111.051 107.4841 107.0285 107.4671 118.9437 120.2891 120.7671 118.7765 120.1904 121.033 110.5995 122.863 126.5134 119.106 119.884 121.0088 115.5565 121.4428 122.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -15.1592 -132.7777 105.9988 -5.6328 115.9457 -122.6915 31.3429 150.6772 -89.4691 -33.9315 -154.6072 85.9862 -175.5993 -0.9116 85.4911 -152.4048 -36.2848 -88.2247 33.8794 149.9994 1.3156 179.6323 175.7039 -5.9794 0.2501 -179.1731 -1.062 -179.3027 0.4999 179.9131 49.1137 -71.5371 170.5964 -67.3652 171.984 54.1175 171.3592 50.7084 -67.1581 47.1424 -134.5996 165.3824 -16.3596 -75.1912 103.0668 23.763 141.0357 -95.7806 -95.9071 21.3656 144.5493 139.4026 -103.3247 19.859 59.8904 -64.0098 -178.6752 174.9346 51.0343 -63.631 -60.3372 175.7626 61.0973 66.5773 -56.8831 -171.965 -170.0074 66.5321 -48.5498 -53.9108 -177.3713 67.5468 0.8544 179.6099 -177.4458 1.3097 -179.6875 0.3492 -1.3295 178.7072 -64.6426 55.8918 175.5489 58.8791 179.4135 -60.9294 174.4029 -65.0627 54.5944 178.4461 -1.4782 -0.3751 179.7005 0.4089 -179.6884 -179.6273 0.2753 179.797 -0.6081 -0.279 179.3159 -179.8154 0.5929 0.2828 -179.3089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2190.8699529960 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= 2.34D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.29D-07 NBFU= 599 Berny optimization. local minimum Step number 18 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00389 0.00448 0.00490 0.00614 0.00705 0.00830 0.00997 0.01503 0.01567 0.02147 0.02230 0.02260 0.02269 0.02282 0.02296 0.02300 0.02315 0.02655 0.02673 0.02826 0.03330 0.03499 0.03738 0.04131 0.04823 0.04878 0.04900 0.05032 0.05210 0.05422 0.05505 0.05593 0.05733 0.05908 0.07238 0.07887 0.08613 0.08638 0.09559 0.10077 0.10942 0.11169 0.11774 0.12391 0.12405 0.12848 0.15370 0.15819 0.15905 0.15923 0.16001 0.16002 0.16010 0.16015 0.16041 0.16969 0.19604 0.20627 0.21007 0.21886 0.22362 0.22470 0.23120 0.23944 0.24710 0.24888 0.25097 0.26216 0.27003 0.28084 0.29116 0.29872 0.30217 0.30397 0.32210 0.32642 0.34169 0.34232 0.34259 0.34448 0.34523 0.34595 0.34676 0.34725 0.34793 0.34846 0.34921 0.35107 0.35586 0.35862 0.35907 0.36145 0.36174 0.36233 0.37148 0.39329 0.39837 0.40609 0.43524 0.44637 0.45920 0.47883 0.48124 0.48631 0.49240 0.51209 0.52502 0.53466 0.55502 0.60522 0.62462 -2.75351804e-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 3.33954 3.32935 2.68488 2.75421 2.66930 2.71971 2.57531 2.74176 2.53974 2.49643 2.50668 2.57523 2.90958 2.91188 2.89039 2.87850 2.06159 2.05722 2.06711 2.89854 2.06935 2.07262 2.05468 2.05736 2.64777 2.64218 2.89411 2.06809 2.06926 2.63206 2.62737 2.04385 2.06708 2.06970 2.06728 2.62402 2.04346 2.62355 2.04465 2.03688 2.03869 1.91347 1.85804 2.14011 1.91107 2.22941 1.79010 1.79074 1.85099 1.93810 1.93440 1.88242 1.94400 1.91279 1.79305 1.92263 1.87198 1.99041 1.93522 1.94156 1.79907 1.88200 1.92131 1.98256 1.95297 1.92071 1.99630 1.89000 1.87136 1.92096 1.91111 1.86940 1.97075 1.88134 1.89873 1.91838 1.89552 1.89791 2.16357 2.07599 2.04339 1.98875 1.90664 1.88798 1.91497 1.90636 1.85418 2.13398 2.01987 2.12927 2.13518 2.07035 2.07764 1.95163 1.93751 1.93576 1.87958 1.87504 1.88129 2.07044 2.10299 2.10975 2.06803 2.10477 2.11038 1.92737 2.14087 2.21472 2.07523 2.08808 2.11987 2.00534 2.12444 2.15334 -0.24549 -2.28593 1.86682 -0.12831 1.99861 -2.16903 0.54605 2.62352 -1.56005 -0.61501 -2.71675 1.47086 -3.07999 -0.01028 1.53199 -2.62880 -0.57365 -1.52389 0.59851 2.65365 0.01738 3.13777 3.08241 -0.08039 0.00013 -3.12950 -0.01599 -3.13526 0.00985 3.13926 0.90824 -1.19311 3.01571 -1.11285 3.06898 0.99462 3.05121 0.94986 -1.12451 0.87845 -2.28743 2.93485 -0.23102 -1.26671 1.85060 0.44393 2.47535 -1.61991 -1.63630 0.39511 2.58304 2.43906 -1.81272 0.37522 1.04516 -1.10377 -3.11553 3.05038 0.90145 -1.11031 -1.02829 3.10596 1.09420 1.13066 -1.01780 -3.02898 -3.02041 1.11432 -0.89687 -0.96985 -3.11831 1.15369 0.00843 3.13741 -3.10930 0.01969 -3.13918 0.00853 -0.02021 3.12750 -1.11430 0.98524 3.07631 1.02962 3.12916 -1.06295 3.05554 -1.12810 0.96297 3.12334 -0.01656 -0.00642 3.13686 0.00736 -3.13349 -3.14037 0.00196 3.13846 -0.00741 -0.00483 3.13248 -3.13893 0.00698 0.00193 -3.13535 0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00006 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00010 -0.00007 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00008 -0.00008 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 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-0.00007 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00006 -0.00005 -0.00005 -0.00008 -0.00005 -0.00004 -0.00002 -0.00002 0.00004 -0.00008 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00004 -0.00004 3.33953 3.32934 2.68482 2.75421 2.66929 2.71971 2.57532 2.74175 2.53974 2.49642 2.50668 2.57523 2.90961 2.91188 2.89041 2.87849 2.06160 2.05723 2.06712 2.89854 2.06936 2.07263 2.05469 2.05736 2.64775 2.64219 2.89411 2.06810 2.06926 2.63208 2.62737 2.04386 2.06708 2.06971 2.06728 2.62403 2.04346 2.62357 2.04465 2.03688 2.03869 1.91346 1.85800 2.14009 1.91108 2.22942 1.79010 1.79074 1.85101 1.93804 1.93440 1.88246 1.94400 1.91278 1.79306 1.92257 1.87202 1.99043 1.93520 1.94157 1.79909 1.88202 1.92130 1.98257 1.95297 1.92067 1.99630 1.88999 1.87138 1.92094 1.91112 1.86940 1.97071 1.88134 1.89876 1.91835 1.89557 1.89789 2.16351 2.07602 2.04342 1.98876 1.90665 1.88797 1.91497 1.90636 1.85418 2.13394 2.01992 2.12926 2.13516 2.07035 2.07765 1.95164 1.93752 1.93576 1.87958 1.87503 1.88128 2.07044 2.10298 2.10977 2.06803 2.10476 2.11039 1.92736 2.14089 2.21472 2.07523 2.08808 2.11987 2.00534 2.12444 2.15334 -0.24570 -2.28617 1.86663 -0.12809 1.99883 -2.16881 0.54616 2.62360 -1.55996 -0.61497 -2.71674 1.47090 -3.07992 -0.01034 1.53200 -2.62884 -0.57370 -1.52373 0.59862 2.65376 0.01743 3.13781 3.08232 -0.08049 0.00018 -3.12947 -0.01601 -3.13527 0.00983 3.13926 0.90806 -1.19325 3.01557 -1.11305 3.06882 0.99446 3.05098 0.94967 -1.12469 0.87831 -2.28753 2.93475 -0.23109 -1.26677 1.85058 0.44379 2.47524 -1.62005 -1.63638 0.39506 2.58296 2.43897 -1.81278 0.37512 1.04520 -1.10369 -3.11547 3.05040 0.90151 -1.11027 -1.02827 3.10602 1.09424 1.13059 -1.01788 -3.02906 -3.02050 1.11421 -0.89697 -0.96995 -3.11842 1.15358 0.00855 3.13750 -3.10922 0.01974 -3.13923 0.00854 -0.02022 3.12754 -1.11437 0.98518 3.07625 1.02957 3.12912 -1.06300 3.05549 -1.12815 0.96292 3.12326 -0.01662 -0.00647 3.13684 0.00734 -3.13345 -3.14045 0.00195 3.13847 -0.00740 -0.00485 3.13246 -3.13890 0.00700 0.00189 -3.13539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000015 0.001013 0.000229 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.480032e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 1.7672 1.7618 1.4208 1.4575 1.4125 1.4392 1.3628 1.4509 1.344 1.3211 1.3265 1.3628 1.5397 1.5409 1.5295 1.5232 1.0909 1.0886 1.0939 1.5338 1.0951 1.0968 1.0873 1.0887 1.4011 1.3982 1.5315 1.0944 1.095 1.3928 1.3903 1.0816 1.0938 1.0952 1.094 1.3886 1.0814 1.3883 1.082 1.0779 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 109.6338 106.4576 122.619 109.4964 127.7359 102.5653 102.6016 106.0537 111.0448 110.8329 107.8549 111.3828 109.5951 102.7341 110.1586 107.2563 114.0422 110.8799 111.2435 103.0792 107.8309 110.0827 113.5923 111.8969 110.0483 114.3797 108.289 107.2209 110.0631 109.4987 107.1086 112.9154 107.7928 108.7893 109.9149 108.6055 108.7422 123.9633 118.9456 117.0774 113.947 109.2423 108.1735 109.7195 109.2262 106.2369 122.2683 115.7298 121.9983 122.3369 118.6224 119.0397 111.8204 111.0111 110.9111 107.692 107.4317 107.7898 118.6273 120.4927 120.8799 118.4894 120.5945 120.9161 110.4302 122.6631 126.894 118.9019 119.6383 121.4594 114.8973 121.7216 123.3773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-0.3681 179.7289 0.4217 -179.536 -179.9299 0.1124 179.8207 -0.4248 -0.2767 179.4778 -179.8472 0.4001 0.1104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0494442701 PCM SMD-Coulomb. 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2.252912 1.526186 0.000000 5.199292 8.859353 2.425332 3.201464 3.699679 3.900086 3.877672 3.366384 1.518389 2.546403 0.000000 3.423608 6.707166 2.414016 2.374349 1.436764 2.434280 3.564153 1.532535 3.516969 3.550138 4.133047 0.000000 2.737804 4.519874 2.408954 2.415405 3.781452 4.630449 5.741703 1.529030 3.284295 3.061788 4.620007 2.492929 0.000000 5.176110 9.499789 2.987434 4.448306 4.178420 4.606404 3.790613 4.215393 2.561745 3.921764 1.525073 4.756962 5.388271 0.000000 1.732375 3.974224 2.957566 3.716589 4.484919 5.559986 6.286104 2.570213 4.027193 4.196645 5.341166 3.221223 1.394398 5.782747 0.000000 4.000551 3.977880 3.570722 2.751656 4.723297 5.315586 6.780235 2.527092 4.096013 3.368208 5.472622 3.427024 1.391254 6.459807 2.377497 0.000000 5.518186 9.648482 3.742693 5.388778 5.529081 6.059603 5.257168 5.096124 3.162032 4.585690 2.552130 5.881113 5.985427 1.522030 6.178855 7.027046 0.000000 2.655166 2.687794 4.288234 4.832892 5.800871 6.842967 7.648335 3.848275 5.222532 5.248723 6.614062 4.468023 2.430686 7.062430 1.386589 2.762735 7.307001 0.000000 4.497641 2.697739 4.737461 4.127415 5.989158 6.642856 8.063883 3.819571 5.276238 4.604404 6.721449 4.620683 2.430505 7.633101 2.767422 1.384877 8.045439 2.408167 0.000000 4.405751 8.890145 3.111320 3.938613 1.333127 2.182694 1.309947 3.321932 3.951653 4.629969 3.671853 2.481885 4.607270 3.647701 5.035642 5.736413 5.008066 6.384275 6.956945 0.000000 3.950846 1.727473 5.009488 4.980454 6.432467 7.297197 8.429918 4.321000 5.736406 5.399897 7.201135 5.032985 2.792443 7.879226 2.386277 2.382184 8.152442 1.383707 1.383051 7.219749 0.000000 6.219744 10.098967 4.270671 4.147607 2.057359 1.307585 1.346689 4.213667 4.597700 4.841202 3.955206 3.447247 5.670066 4.342756 6.473955 6.484662 5.861937 7.812476 7.820787 2.062853 8.393770 0.000000 4.267518 7.223615 2.055978 3.172897 4.636442 5.198325 5.492770 3.055299 1.093059 2.166216 2.158462 4.377059 3.630718 2.827704 4.129028 4.395387 2.858022 5.166800 5.384657 4.827743 5.700515 5.634154 0.000000 5.947347 7.958027 3.207837 2.045512 4.333846 4.174161 5.385759 3.165511 2.200857 1.089532 2.633474 4.248622 4.084439 4.145172 5.270718 4.242566 4.865622 6.310641 5.469308 5.053871 6.377619 4.834610 2.830445 0.000000 5.026831 6.347070 2.884261 2.081833 4.793516 5.052449 6.241553 2.742713 2.183822 1.094876 3.423833 4.190512 2.993326 4.695972 4.059192 2.991381 5.089313 4.879648 4.023369 5.557987 4.847127 5.900092 2.342178 1.773089 0.000000 5.506883 9.164606 2.705675 2.969988 3.036674 2.960160 3.119144 3.295909 2.142932 2.717935 1.094568 3.733641 4.735288 2.160361 5.597101 5.538980 3.483683 6.921840 6.873662 3.113632 7.459925 2.960186 3.054839 2.633397 3.765565 0.000000 6.134263 9.421157 3.346368 3.750414 4.662807 4.663808 4.748851 4.190078 2.121115 2.788872 1.095009 5.078516 5.349425 2.149201 6.141443 6.026223 2.747526 7.339286 7.241240 4.697279 7.809143 4.682562 2.463314 2.527375 3.532229 1.750500 0.000000 2.751945 6.454672 2.777853 3.315955 2.052214 3.258570 3.892861 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6.833879 2.532729 4.103778 3.352367 5.475274 3.472140 1.398182 6.468775 2.387801 0.000000 5.682178 9.752590 3.734613 5.400589 5.558884 6.189967 5.338201 5.110388 3.159296 4.595636 2.570038 5.882584 6.021344 1.531498 6.277371 7.027073 0.000000 2.683304 2.719719 4.352294 4.872575 5.876245 6.911193 7.800392 3.879167 5.324328 5.309423 6.708338 4.502688 2.443640 7.164734 1.392826 2.776466 7.414151 0.000000 4.545491 2.729578 4.759249 4.131782 6.037695 6.667166 8.140688 3.834667 5.299293 4.595840 6.740436 4.673011 2.442869 7.661693 2.780725 1.390346 8.066450 2.422349 0.000000 4.581403 9.050770 3.167293 3.918854 1.343972 2.210435 1.326478 3.354586 3.963479 4.623174 3.616395 2.509604 4.681777 3.618703 5.162156 5.796144 5.005647 6.525609 7.043817 0.000000 3.985267 1.761814 5.049259 4.998888 6.492734 7.337217 8.545121 4.340604 5.796850 5.423056 7.256691 5.074718 2.800737 7.944526 2.391931 2.387874 8.217322 1.388572 1.388323 7.336237 0.000000 6.412104 10.209968 4.413360 4.161972 2.094214 1.321056 1.362752 4.288633 4.706031 4.898068 4.046577 3.495344 5.749459 4.489676 6.595651 6.525421 6.017812 7.930581 7.870027 2.098903 8.473455 0.000000 4.452341 7.329957 2.063423 3.197047 4.675639 5.305567 5.555493 3.089855 1.090948 2.172339 2.171322 4.406772 3.689505 2.833705 4.249307 4.405306 2.850334 5.286251 5.413386 4.847551 5.774322 5.747969 0.000000 6.077711 7.993045 3.236396 2.053285 4.335153 4.227111 5.365396 3.191877 2.203955 1.088637 2.656134 4.271888 4.112529 4.173853 5.333383 4.215565 4.891130 6.363073 5.445019 5.020749 6.388124 4.865466 2.839555 0.000000 5.122509 6.363219 2.880045 2.085433 4.795168 5.098287 6.252959 2.742092 2.187217 1.093866 3.450145 4.195905 2.993324 4.718521 4.093732 2.935294 5.107511 4.906578 3.976226 5.548891 4.835682 5.945444 2.357036 1.788332 0.000000 5.603796 9.210394 2.699050 2.947760 2.983608 3.025800 3.059532 3.279339 2.136884 2.725823 1.095053 3.691466 4.736341 2.168923 5.636561 5.512441 3.504564 6.962553 6.859540 2.993568 7.470837 3.017409 3.057031 2.664574 3.778742 0.000000 6.309626 9.520313 3.370255 3.755749 4.647704 4.732695 4.710343 4.215981 2.124240 2.802563 1.096782 5.080106 5.399882 2.163018 6.248041 6.029853 2.783842 7.447611 7.261401 4.623525 7.873426 4.733093 2.487192 2.545580 3.576059 1.763156 0.000000 2.737762 6.587176 2.767871 3.329355 2.061877 3.286238 3.930101 2.166398 4.114192 4.391874 4.730313 1.087288 2.704627 5.064942 2.929389 3.843208 6.080735 4.149622 4.847231 2.678207 4.952137 4.124540 4.819453 5.189295 4.904451 4.413292 5.752872 0.000000 4.160587 6.653026 3.359226 2.596858 2.075538 2.612386 4.234274 2.150707 4.317388 3.988245 4.950038 1.088709 2.767176 5.732453 3.617953 3.331605 6.881131 4.683038 4.462068 3.318597 5.016282 3.832463 5.190983 4.582067 4.508724 4.408221 5.801477 1.768666 0.000000 4.555103 9.213742 2.653102 4.418535 3.643205 4.424021 3.363266 3.882250 2.802415 4.201201 2.157957 4.172728 5.042800 1.094387 5.330120 6.230076 2.161995 6.645376 7.395702 2.897148 7.552873 4.217561 3.155911 4.631634 4.975733 2.518407 3.063129 4.293078 5.216682 0.000000 6.264479 10.637865 3.935523 5.151100 4.548954 4.871858 3.658725 5.051192 3.485192 4.696583 2.144621 5.372669 6.358273 1.095004 6.862154 7.376754 2.156151 8.179608 8.620461 3.805112 8.954982 4.340219 3.841299 4.734339 5.565705 2.423199 2.510761 5.718543 6.305610 1.751245 0.000000 4.915492 4.865405 3.824908 2.335013 4.712854 5.020354 6.738693 2.691808 4.071699 2.973657 5.325354 3.611343 2.138574 6.511048 3.368928 1.081561 7.173438 3.858014 2.136052 5.857018 3.366685 6.235157 4.506348 3.623964 2.607242 5.250385 5.758090 4.242926 3.325039 6.400688 7.335094 0.000000 5.000665 8.848455 3.360012 5.178957 5.639717 6.415877 5.806827 4.751933 2.902599 4.343081 2.880666 5.689217 5.418559 2.188002 5.541221 6.412099 1.093849 6.575581 7.333726 5.236258 7.385119 6.450303 2.302958 4.832949 4.659259 3.892077 3.189342 5.809270 6.680115 2.517641 3.078339 6.673603 0.000000 6.593334 10.284904 4.408786 5.756443 6.241391 6.700729 5.980313 5.705023 3.504704 4.749131 2.812872 6.592274 6.619140 2.178958 7.001461 7.477520 1.095237 8.096176 8.515712 5.784979 8.774442 6.510234 3.113206 4.847336 5.206814 3.782887 2.579642 6.914974 7.527260 3.077832 2.535522 7.511527 1.767544 0.000000 6.070778 10.445292 4.522178 6.343649 6.140893 6.833739 5.661167 5.922386 4.162330 5.637444 3.513244 6.540534 6.810659 2.176736 6.912212 7.906034 1.093955 8.031068 8.911496 5.386027 8.946458 6.522885 3.862556 5.953278 6.157275 4.325036 3.773456 6.606101 7.584059 2.516220 2.473150 8.123659 1.763572 1.768730 0.000000 2.788097 2.861789 5.048608 5.848244 6.579047 7.706131 8.394359 4.750106 6.082624 6.242137 7.416992 5.254435 3.420293 7.692994 2.153557 3.857807 7.830371 1.081355 3.403042 7.085374 2.153779 8.655485 5.953906 7.315000 5.854828 7.724678 8.190015 4.722635 5.502792 7.098489 8.712975 4.939352 6.945541 8.571880 8.332915 0.000000 5.627244 2.879344 5.662525 4.728946 6.834078 7.315184 8.949695 4.685635 6.042782 5.139205 7.467607 5.512763 3.419608 8.499649 3.862698 2.152912 8.900247 3.403916 1.081982 7.917507 2.154454 8.557205 6.152035 5.853204 4.427423 7.558808 7.886579 5.783739 5.167820 8.311196 9.436377 2.466079 8.181349 9.263890 9.792237 4.298996 0.000000 3.952715 8.842471 3.109377 4.408584 2.128780 3.236055 2.153610 3.546413 4.099104 5.000380 3.880499 2.825072 4.676619 3.543857 4.868573 5.939288 4.733497 6.204208 7.086424 1.077870 7.178414 3.156179 4.805453 5.551494 5.822226 3.535595 4.948646 2.607303 3.770840 2.589073 3.851827 6.183527 4.866060 5.650586 4.969106 6.623068 8.042258 0.000000 7.481972 11.127788 5.356176 4.882381 3.134605 2.099468 2.153739 5.215743 5.460811 5.535928 4.648526 4.485163 6.681850 5.135693 7.604128 7.348169 6.657313 8.925756 8.704039 3.140520 9.396117 1.078827 6.502327 5.308507 6.598486 3.576636 5.149626 5.166177 4.694440 5.016409 4.809539 6.943045 7.193894 7.027249 7.153679 9.683757 9.319049 4.169417 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4316805 0.1382607 0.1316247 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= 616 616 616 616 616 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 2162.6481544683 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 -0.0483853171 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 2171.8753615300 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 -0.0499829136 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 2166.8977849973 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 -0.0488055919 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 2168.1189001647 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 -0.0491727557 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 2166.1298301354 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 -0.0489553123 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 2167.3254490636 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 -0.0491565623 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 2167.2325135942 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 -0.0490374438 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 2167.6576236471 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 -0.0491400748 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 2167.1714184355 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 -0.0490672356 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 2167.5294309161 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 -0.0491188962 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 2167.4757408636 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 -0.0491125655 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 2167.4292498778 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 -0.0491165464 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 2167.4425192253 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 -0.0491145887 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 2167.3276341734 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 -0.0491170791 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 2167.3096765969 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 -0.0491137086 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 2167.2834598389 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 -0.0491123764 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 2167.3742961874 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 -0.0491149748 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= 2.43D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.68D-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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.72958283115 -1816.94768377324 -0.218100942083 -1817.23559765943 -0.287913886192 -1817.25021382046 -0.014616161036 -1817.26042434326 -0.010210522799 -1817.26079495457 -0.000370611307 -1817.26083569645 -0.000040741882 -1817.26083842018 -0.000002723726 -1817.26083868424 -0.000000264057 -1817.26083871263 -0.000000028395 -1817.26083871559 -0.000000002964 -1817.26083871606 -0.000000000466 -1817.26083871593 0.000000000135 -1817.26083871598 -0.000000000050 -1817.26083871607 -0.000000000093 -1817.26083872 15 1.812068608196e+03 -8.658230036579e+03 2.838074437760e+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. 1.14818015e+00 7.71826516e-01 -8.99729800e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 -0.006403446 -0.003500117 -0.014394505 0.015297647 -0.002593795 -0.001119802 -0.005548038 -0.005921268 -0.012998387 -0.001398978 0.011442326 0.010353103 0.010559566 -0.003614436 -0.006223253 0.002169974 0.009768830 0.015913140 -0.014107137 -0.001137572 -0.005396501 0.011243149 0.008969844 -0.006273280 -0.004883180 -0.009587682 0.009381178 -0.001929564 -0.010052606 0.009747076 -0.003436864 0.002021548 0.002451583 0.006667786 0.004656991 -0.003607663 0.001019456 -0.000050542 0.000949296 -0.001687441 0.001006104 -0.001940094 0.003922304 0.001397259 0.004884009 -0.000675700 0.002076983 0.004748520 0.000252054 -0.003728940 -0.001431792 0.002448352 -0.002120120 -0.003968815 0.001721180 0.001508807 0.004563551 0.006080015 -0.007758624 -0.013745980 -0.007765264 0.001252204 0.000253882 -0.015767727 0.005885558 0.008169703 0.000511630 0.000714277 -0.001067069 -0.000664401 0.000991949 -0.000703206 0.001625227 0.001084794 -0.001369122 0.001508884 0.001373404 -0.000852718 0.000217712 -0.001136951 0.001110589 -0.000651787 -0.001648645 0.000012253 0.000107976 -0.000986101 0.002106323 0.001281483 0.001206544 -0.001020111 -0.001892123 0.000273582 0.000266755 -0.001982957 -0.000153265 0.000132543 0.002349218 0.000141740 0.000041537 -0.000861961 -0.000856268 0.002174044 -0.001277494 -0.000632460 -0.002010233 0.000258956 -0.000146832 -0.000468725 0.001047110 -0.000030226 0.000499317 0.000965428 -0.000316477 0.000422447 -0.000321045 0.000200181 0.000410409 0.015913140 0.005372535 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26578814274 -1817.26579401149 -0.000005868751 -1817.26579399208 0.000000019415 -1817.26579407318 -0.000000081106 -1817.26579407462 -0.000000001437 -1817.26579407504 -0.000000000425 -1817.26579407518 -0.000000000132 -1817.26579407504 0.000000000140 -1817.26579407518 -0.000000000140 -1817.26579408 9 1.811332717538e+03 -8.610760968281e+03 2.814830963783e+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) PT156861.400S Fri Sep 17 07:07:48 2021 1.06962728e+00 8.68604822e-01 -9.74924103e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2657941 3.459E-9 1.615E-5 -11.2689587,1.0550959,10.2138628,9.1585067,-2.9115271,-4.601241 C01 [X(C15H17Cl2N3O2)] 1.0108647 -0.992393 0.9178032 0.000035115 -0.000017705 -0.000028763 0.000004083 -0.000000801 0.000005141 -0.000014653 -0.000059931 0.000021153 -0.000012043 -0.000009282 0.000001771 0.000004238 -0.000001351 0.000033534 0.000020012 0.000009740 -0.000013182 -0.000004285 0.000011880 -0.000006311 0.000041454 0.000078964 -0.000025185 -0.000007929 0.000013096 0.000000171 0.000004280 -0.000013394 0.000016121 -0.000012208 0.000004241 0.000004940 0.000006427 -0.000025210 -0.000000150 -0.000025494 0.000009083 0.000022478 -0.000012062 0.000002897 -0.000010903 0.000040304 0.000009303 0.000017318 -0.000006653 -0.000021019 -0.000006528 0.000002610 -0.000012065 -0.000012615 -0.000016349 0.000013684 -0.000004123 0.000005848 -0.000019414 -0.000010552 0.000001094 0.000019303 0.000013612 -0.000033008 0.000009477 0.000020329 -0.000021373 -0.000019501 0.000010238 0.000001020 0.000002574 -0.000015468 -0.000008664 -0.000002958 -0.000010347 -0.000009160 -0.000002297 -0.000009855 0.000004038 -0.000006418 -0.000001182 0.000005721 -0.000003050 -0.000015542 -0.000011089 0.000008407 0.000020692 -0.000004576 -0.000007005 0.000015608 0.000000406 -0.000000469 0.000002570 0.000005444 -0.000000304 -0.000009833 0.000004211 -0.000002194 -0.000001663 -0.000004827 0.000004752 -0.000008797 0.000001205 0.000007357 -0.000017958 0.000004276 0.000008133 -0.000008951 0.000006969 0.000006943 0.000003424 0.000000437 -0.000001218 0.000000410 0.000003987 0.000009208 0.000004477 0.000001192 -0.000003460 0.000003921 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-DEPAZ06 PAULAPLA Optimization propiconazole_RS CONF187 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_RS CONF187 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_RS/water/CONF187/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 1.7672 1.7618 1.4208 1.4575 1.4125 1.4392 1.3628 1.4509 1.344 1.3211 1.3265 1.3628 1.5397 1.5409 1.5295 1.5232 1.0909 1.0886 1.0939 1.5338 1.0951 1.0968 1.0873 1.0887 1.4011 1.3982 1.5315 1.0944 1.095 1.3928 1.3903 1.0816 1.0938 1.0952 1.094 1.3886 1.0814 1.3883 1.082 1.0779 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 109.6338 106.4576 122.619 109.4964 127.7359 102.5653 102.6016 106.0537 111.0448 110.8329 107.8549 111.3828 109.5951 102.7341 110.1586 107.2563 114.0422 110.8799 111.2435 103.0792 107.8309 110.0827 113.5923 111.8969 110.0483 114.3797 108.289 107.2209 110.0631 109.4987 107.1086 112.9154 107.7928 108.7893 109.9149 108.6055 108.7422 123.9633 118.9456 117.0774 113.947 109.2423 108.1735 109.7195 109.2262 106.2369 122.2683 115.7298 121.9983 122.3369 118.6224 119.0397 111.8204 111.0111 110.9111 107.692 107.4317 107.7898 118.6273 120.4927 120.8799 118.4894 120.5945 120.9161 110.4302 122.6631 126.894 118.9019 119.6383 121.4594 114.8973 121.7216 123.3773 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -14.0653 -130.9739 106.9609 -7.3515 114.5122 -124.276 31.2864 150.3166 -89.3844 -35.2373 -155.6582 84.2741 -176.4703 -0.5889 87.7765 -150.6191 -32.8679 -87.3124 34.292 152.0432 0.996 179.781 176.609 -4.606 0.0077 -179.3071 -0.9163 -179.6373 0.5642 179.8662 52.0384 -68.36 172.7876 -63.7617 175.8398 56.9874 174.8212 54.4228 -64.4297 50.3315 -131.06 168.1548 -13.2367 -72.5769 106.0316 25.4356 141.8269 -92.8138 -93.7531 22.6381 147.9974 139.7477 -103.861 21.4983 59.8833 -63.2413 -178.507 174.7739 51.6494 -63.6164 -58.9168 177.9586 62.6929 64.7821 -58.3156 -173.548 -173.0565 63.8458 -51.3866 -55.5684 -178.6662 66.1014 0.4827 179.7605 -178.1497 1.1281 -179.8616 0.4886 -1.1578 179.1924 -63.8447 56.4503 176.2597 58.9928 179.2878 -60.9028 175.0697 -64.6352 55.1741 178.954 -0.9489 -0.3681 179.7289 0.4217 -179.536 -179.9299 0.1124 179.8207 -0.4248 -0.2767 179.4778 -179.8472 0.4001 0.1104 -179.6424 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00184 0.00322 0.00351 0.00487 0.00669 0.00841 0.00854 0.01055 0.01267 0.01548 0.01720 0.01791 0.02091 0.02424 0.02461 0.02517 0.02717 0.02984 0.03452 0.03630 0.03674 0.03739 0.03770 0.03858 0.04063 0.04285 0.04458 0.04498 0.04560 0.05087 0.05393 0.05629 0.05975 0.06444 0.06929 0.07128 0.07310 0.07388 0.08578 0.09264 0.09763 0.10402 0.10576 0.10829 0.11147 0.11330 0.11698 0.11876 0.11944 0.11977 0.12219 0.12356 0.13582 0.14218 0.15048 0.15372 0.15669 0.16494 0.18236 0.18589 0.19372 0.20179 0.20554 0.20981 0.21965 0.22228 0.22690 0.23534 0.23875 0.24871 0.25016 0.25271 0.25432 0.26163 0.27607 0.28595 0.29139 0.30340 0.31072 0.32094 0.32389 0.32545 0.32772 0.32919 0.33101 0.33415 0.33543 0.33947 0.34046 0.34125 0.34715 0.34893 0.35172 0.35959 0.36318 0.36413 0.36552 0.37070 0.37267 0.37525 0.38163 0.39909 0.41977 0.42921 0.45011 0.46431 0.48649 0.49915 0.51023 0.52542 0.55112 Angle between quadratic step and forces= 75.11 degrees. 1 2 0.00107320 0.00000058 0.00000025 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 3.33954 3.32935 2.68488 2.75421 2.66930 2.71971 2.57531 2.74176 2.53974 2.49643 2.50668 2.57523 2.90958 2.91188 2.89039 2.87850 2.06159 2.05722 2.06711 2.89854 2.06935 2.07262 2.05468 2.05736 2.64777 2.64218 2.89411 2.06809 2.06926 2.63206 2.62737 2.04385 2.06708 2.06970 2.06728 2.62402 2.04346 2.62355 2.04465 2.03688 2.03869 1.91347 1.85804 2.14011 1.91107 2.22941 1.79010 1.79074 1.85099 1.93810 1.93440 1.88242 1.94400 1.91279 1.79305 1.92263 1.87198 1.99041 1.93522 1.94156 1.79907 1.88200 1.92131 1.98256 1.95297 1.92071 1.99630 1.89000 1.87136 1.92096 1.91111 1.86940 1.97075 1.88134 1.89873 1.91838 1.89552 1.89791 2.16357 2.07599 2.04339 1.98875 1.90664 1.88798 1.91497 1.90636 1.85418 2.13398 2.01987 2.12927 2.13518 2.07035 2.07764 1.95163 1.93751 1.93576 1.87958 1.87504 1.88129 2.07044 2.10299 2.10975 2.06803 2.10477 2.11038 1.92737 2.14087 2.21472 2.07523 2.08808 2.11987 2.00534 2.12444 2.15334 -0.24549 -2.28593 1.86682 -0.12831 1.99861 -2.16903 0.54605 2.62352 -1.56005 -0.61501 -2.71675 1.47086 -3.07999 -0.01028 1.53199 -2.62880 -0.57365 -1.52389 0.59851 2.65365 0.01738 3.13777 3.08241 -0.08039 0.00013 -3.12950 -0.01599 -3.13526 0.00985 3.13926 0.90824 -1.19311 3.01571 -1.11285 3.06898 0.99462 3.05121 0.94986 -1.12451 0.87845 -2.28743 2.93485 -0.23102 -1.26671 1.85060 0.44393 2.47535 -1.61991 -1.63630 0.39511 2.58304 2.43906 -1.81272 0.37522 1.04516 -1.10377 -3.11553 3.05038 0.90145 -1.11031 -1.02829 3.10596 1.09420 1.13066 -1.01780 -3.02898 -3.02041 1.11432 -0.89687 -0.96985 -3.11831 1.15369 0.00843 3.13741 -3.10930 0.01969 -3.13918 0.00853 -0.02021 3.12750 -1.11430 0.98524 3.07631 1.02962 3.12916 -1.06295 3.05554 -1.12810 0.96297 3.12334 -0.01656 -0.00642 3.13686 0.00736 -3.13349 -3.14037 0.00196 3.13846 -0.00741 -0.00483 3.13248 -3.13893 0.00698 0.00193 -3.13535 0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00006 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00010 -0.00007 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00008 -0.00008 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00003 0.00028 -0.00002 0.00000 -0.00001 -0.00004 0.00002 -0.00001 0.00004 -0.00000 -0.00001 -0.00015 0.00000 -0.00007 0.00004 -0.00002 -0.00001 -0.00003 -0.00000 -0.00004 -0.00003 -0.00005 -0.00000 0.00007 -0.00001 0.00001 -0.00002 -0.00002 -0.00006 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 -0.00000 -0.00010 -0.00001 -0.00000 -0.00001 0.00003 0.00014 0.00008 -0.00001 -0.00002 0.00000 -0.00003 -0.00007 0.00019 -0.00002 -0.00012 -0.00001 0.00003 -0.00004 0.00026 -0.00019 -0.00009 0.00008 -0.00004 -0.00008 -0.00006 0.00002 -0.00004 0.00002 0.00012 0.00003 0.00005 -0.00012 0.00008 -0.00002 -0.00003 0.00014 -0.00003 -0.00009 0.00007 -0.00014 0.00006 0.00028 -0.00014 -0.00014 -0.00005 -0.00003 0.00005 0.00001 0.00001 0.00001 0.00017 -0.00023 0.00006 0.00008 0.00000 -0.00008 -0.00001 -0.00006 -0.00000 0.00002 0.00003 0.00003 0.00000 0.00004 -0.00004 -0.00001 0.00001 -0.00000 0.00003 -0.00004 0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00097 0.00105 0.00089 -0.00099 -0.00099 -0.00100 -0.00049 -0.00036 -0.00041 -0.00017 -0.00006 -0.00018 -0.00038 0.00021 -0.00023 -0.00008 -0.00008 -0.00095 -0.00080 -0.00080 -0.00016 -0.00013 0.00048 0.00051 -0.00020 -0.00010 0.00003 0.00001 0.00011 0.00000 0.00090 0.00080 0.00077 0.00095 0.00085 0.00083 0.00103 0.00093 0.00090 0.00063 0.00044 0.00052 0.00033 0.00038 0.00019 0.00066 0.00053 0.00068 0.00041 0.00028 0.00043 0.00046 0.00033 0.00048 -0.00022 -0.00038 -0.00030 -0.00014 -0.00030 -0.00023 -0.00013 -0.00029 -0.00022 0.00029 0.00034 0.00031 0.00044 0.00048 0.00045 0.00044 0.00048 0.00045 -0.00062 -0.00043 -0.00043 -0.00024 0.00028 0.00004 0.00011 -0.00013 0.00038 0.00035 0.00035 0.00032 0.00029 0.00029 0.00034 0.00031 0.00031 0.00037 0.00027 0.00019 0.00009 0.00006 -0.00017 0.00031 0.00007 -0.00001 -0.00000 0.00009 0.00010 -0.00011 -0.00012 0.00012 0.00012 0.00008 0.00003 0.00028 -0.00002 0.00000 -0.00001 -0.00004 0.00002 -0.00001 0.00004 -0.00000 -0.00001 -0.00015 0.00000 -0.00007 0.00004 -0.00002 -0.00001 -0.00003 -0.00000 -0.00004 -0.00003 -0.00005 -0.00000 0.00007 -0.00001 0.00001 -0.00002 -0.00002 -0.00006 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 -0.00000 -0.00010 -0.00001 -0.00000 -0.00001 0.00003 0.00014 0.00008 -0.00001 -0.00002 0.00000 -0.00003 -0.00007 0.00019 -0.00002 -0.00012 -0.00001 0.00003 -0.00004 0.00026 -0.00019 -0.00009 0.00008 -0.00004 -0.00008 -0.00006 0.00002 -0.00004 0.00002 0.00012 0.00003 0.00005 -0.00012 0.00008 -0.00002 -0.00003 0.00014 -0.00003 -0.00009 0.00007 -0.00014 0.00006 0.00028 -0.00014 -0.00014 -0.00005 -0.00003 0.00005 0.00001 0.00001 0.00001 0.00017 -0.00023 0.00006 0.00008 0.00000 -0.00008 -0.00001 -0.00006 -0.00000 0.00002 0.00003 0.00003 0.00000 0.00004 -0.00004 -0.00001 0.00001 -0.00000 0.00003 -0.00004 0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00097 0.00105 0.00089 -0.00099 -0.00099 -0.00100 -0.00049 -0.00036 -0.00041 -0.00017 -0.00006 -0.00018 -0.00038 0.00021 -0.00023 -0.00008 -0.00008 -0.00095 -0.00080 -0.00080 -0.00016 -0.00013 0.00048 0.00051 -0.00020 -0.00010 0.00003 0.00001 0.00011 0.00000 0.00090 0.00080 0.00077 0.00095 0.00085 0.00083 0.00103 0.00093 0.00090 0.00063 0.00044 0.00052 0.00033 0.00038 0.00019 0.00066 0.00053 0.00068 0.00041 0.00028 0.00043 0.00046 0.00033 0.00048 -0.00022 -0.00038 -0.00030 -0.00014 -0.00030 -0.00023 -0.00013 -0.00029 -0.00022 0.00029 0.00034 0.00031 0.00044 0.00048 0.00045 0.00044 0.00048 0.00045 -0.00062 -0.00043 -0.00043 -0.00024 0.00028 0.00004 0.00011 -0.00013 0.00038 0.00035 0.00035 0.00032 0.00029 0.00029 0.00034 0.00031 0.00031 0.00037 0.00027 0.00019 0.00009 0.00006 -0.00017 0.00031 0.00007 -0.00001 -0.00000 0.00009 0.00010 -0.00011 -0.00012 0.00012 0.00012 3.33962 3.32938 2.68516 2.75419 2.66930 2.71970 2.57527 2.74178 2.53973 2.49648 2.50668 2.57522 2.90943 2.91189 2.89031 2.87854 2.06158 2.05721 2.06708 2.89854 2.06931 2.07259 2.05463 2.05736 2.64784 2.64217 2.89412 2.06807 2.06924 2.63200 2.62737 2.04383 2.06706 2.06967 2.06726 2.62398 2.04346 2.62345 2.04464 2.03687 2.03868 1.91350 1.85818 2.14018 1.91106 2.22939 1.79011 1.79071 1.85091 1.93829 1.93438 1.88230 1.94398 1.91283 1.79301 1.92289 1.87179 1.99032 1.93530 1.94153 1.79899 1.88195 1.92132 1.98252 1.95299 1.92083 1.99633 1.89005 1.87124 1.92105 1.91110 1.86936 1.97088 1.88131 1.89864 1.91844 1.89539 1.89797 2.16384 2.07585 2.04325 1.98870 1.90661 1.88804 1.91497 1.90636 1.85419 2.13415 2.01964 2.12934 2.13527 2.07035 2.07755 1.95162 1.93745 1.93576 1.87960 1.87507 1.88132 2.07044 2.10304 2.10971 2.06802 2.10479 2.11038 1.92740 2.14084 2.21472 2.07521 2.08810 2.11987 2.00534 2.12444 2.15335 -0.24452 -2.28487 1.86771 -0.12930 1.99762 -2.17002 0.54556 2.62315 -1.56046 -0.61518 -2.71681 1.47068 -3.08037 -0.01006 1.53176 -2.62888 -0.57374 -1.52484 0.59771 2.65286 0.01722 3.13764 3.08289 -0.07988 -0.00007 -3.12959 -0.01596 -3.13526 0.00996 3.13926 0.90914 -1.19231 3.01649 -1.11190 3.06984 0.99545 3.05223 0.95078 -1.12361 0.87908 -2.28699 2.93537 -0.23070 -1.26633 1.85079 0.44460 2.47587 -1.61923 -1.63589 0.39539 2.58347 2.43952 -1.81239 0.37570 1.04495 -1.10415 -3.11584 3.05024 0.90115 -1.11054 -1.02842 3.10567 1.09398 1.13095 -1.01746 -3.02868 -3.01997 1.11480 -0.89641 -0.96942 -3.11783 1.15414 0.00781 3.13698 -3.10973 0.01945 -3.13889 0.00857 -0.02009 3.12737 -1.11392 0.98559 3.07666 1.02993 3.12945 -1.06267 3.05588 -1.12779 0.96328 3.12370 -0.01630 -0.00623 3.13695 0.00742 -3.13367 -3.14006 0.00203 3.13845 -0.00742 -0.00474 3.13257 -3.13904 0.00687 0.00205 -3.13523 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000015 0.004991 0.001073 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.440069e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2167.3742961874 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 -0.0491149748 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.384167 0.000000 3.046778 6.766961 0.000000 4.597774 6.709951 2.263584 0.000000 4.429452 8.217556 2.863800 2.905996 0.000000 5.728825 9.054746 3.802746 3.131928 1.362795 0.000000 5.891231 10.277971 4.172555 4.626921 2.193262 2.262319 0.000000 3.212773 6.102349 1.420777 1.412531 2.493049 3.310390 4.391772 0.000000 4.369536 7.464778 1.457464 2.325314 3.686380 4.228228 4.629205 2.352524 0.000000 5.035225 7.064720 2.333756 1.439211 3.916089 4.136201 5.224227 2.284393 1.529527 0.000000 5.358171 8.950277 2.444300 3.207063 3.698670 3.995910 3.877530 3.387290 1.523235 2.560876 0.000000 3.450738 6.784127 2.441376 2.387366 1.450876 2.468588 3.601683 1.539683 3.550284 3.580836 4.133977 0.000000 2.780308 4.562514 2.439301 2.440649 3.824784 4.683248 5.826156 1.540902 3.340077 3.097669 4.661931 2.517208 0.000000 5.334864 9.603972 2.995657 4.459181 4.198200 4.732351 3.848315 4.233688 2.569391 3.938960 1.533842 4.756476 5.428884 0.000000 1.767207 4.012206 3.024340 3.759049 4.553646 5.635535 6.429019 2.598055 4.134300 4.265892 5.434578 3.242034 1.401139 5.878848 0.000000 4.048217 4.015366 3.578930 2.749730 4.758514 5.339325 6.833879 2.532729 4.103778 3.352367 5.475274 3.472140 1.398182 6.468775 2.387801 0.000000 5.682178 9.752590 3.734613 5.400589 5.558884 6.189967 5.338201 5.110388 3.159296 4.595636 2.570038 5.882584 6.021344 1.531498 6.277371 7.027073 0.000000 2.683304 2.719719 4.352294 4.872575 5.876245 6.911193 7.800392 3.879167 5.324328 5.309423 6.708338 4.502688 2.443640 7.164734 1.392826 2.776466 7.414151 0.000000 4.545491 2.729578 4.759249 4.131782 6.037695 6.667166 8.140688 3.834667 5.299293 4.595840 6.740436 4.673011 2.442869 7.661693 2.780725 1.390346 8.066450 2.422349 0.000000 4.581403 9.050770 3.167293 3.918854 1.343972 2.210435 1.326478 3.354586 3.963479 4.623174 3.616395 2.509604 4.681777 3.618703 5.162156 5.796144 5.005647 6.525609 7.043817 0.000000 3.985267 1.761814 5.049259 4.998888 6.492734 7.337217 8.545121 4.340604 5.796850 5.423056 7.256691 5.074718 2.800737 7.944526 2.391931 2.387874 8.217322 1.388572 1.388323 7.336237 0.000000 6.412104 10.209968 4.413360 4.161972 2.094214 1.321056 1.362752 4.288633 4.706031 4.898068 4.046577 3.495344 5.749459 4.489676 6.595651 6.525421 6.017812 7.930581 7.870027 2.098903 8.473455 0.000000 4.452341 7.329957 2.063423 3.197047 4.675639 5.305567 5.555493 3.089855 1.090948 2.172339 2.171322 4.406772 3.689505 2.833705 4.249307 4.405306 2.850334 5.286251 5.413386 4.847551 5.774322 5.747969 0.000000 6.077711 7.993045 3.236396 2.053285 4.335153 4.227111 5.365396 3.191877 2.203955 1.088637 2.656134 4.271888 4.112529 4.173853 5.333383 4.215565 4.891130 6.363073 5.445019 5.020749 6.388124 4.865466 2.839555 0.000000 5.122509 6.363219 2.880045 2.085433 4.795168 5.098287 6.252959 2.742092 2.187217 1.093866 3.450145 4.195905 2.993324 4.718521 4.093732 2.935294 5.107511 4.906578 3.976226 5.548891 4.835682 5.945444 2.357036 1.788332 0.000000 5.603796 9.210394 2.699050 2.947760 2.983608 3.025800 3.059532 3.279339 2.136884 2.725823 1.095053 3.691466 4.736341 2.168923 5.636561 5.512441 3.504564 6.962553 6.859540 2.993568 7.470837 3.017409 3.057031 2.664574 3.778742 0.000000 6.309626 9.520313 3.370255 3.755749 4.647704 4.732695 4.710343 4.215981 2.124240 2.802563 1.096782 5.080106 5.399882 2.163018 6.248041 6.029853 2.783842 7.447611 7.261401 4.623525 7.873426 4.733093 2.487192 2.545580 3.576059 1.763156 0.000000 2.737762 6.587176 2.767871 3.329355 2.061877 3.286238 3.930101 2.166398 4.114192 4.391874 4.730313 1.087288 2.704627 5.064942 2.929389 3.843208 6.080735 4.149622 4.847231 2.678207 4.952137 4.124540 4.819453 5.189295 4.904451 4.413292 5.752872 0.000000 4.160587 6.653026 3.359226 2.596858 2.075538 2.612386 4.234274 2.150707 4.317388 3.988245 4.950038 1.088709 2.767176 5.732453 3.617953 3.331605 6.881131 4.683038 4.462068 3.318597 5.016282 3.832463 5.190983 4.582067 4.508724 4.408221 5.801477 1.768666 0.000000 4.555103 9.213742 2.653102 4.418535 3.643205 4.424021 3.363266 3.882250 2.802415 4.201201 2.157957 4.172728 5.042800 1.094387 5.330120 6.230076 2.161995 6.645376 7.395702 2.897148 7.552873 4.217561 3.155911 4.631634 4.975733 2.518407 3.063129 4.293078 5.216682 0.000000 6.264479 10.637865 3.935523 5.151100 4.548954 4.871858 3.658725 5.051192 3.485192 4.696583 2.144621 5.372669 6.358273 1.095004 6.862154 7.376754 2.156151 8.179608 8.620461 3.805112 8.954982 4.340219 3.841299 4.734339 5.565705 2.423199 2.510761 5.718543 6.305610 1.751245 0.000000 4.915492 4.865405 3.824908 2.335013 4.712854 5.020354 6.738693 2.691808 4.071699 2.973657 5.325354 3.611343 2.138574 6.511048 3.368928 1.081561 7.173438 3.858014 2.136052 5.857018 3.366685 6.235157 4.506348 3.623964 2.607242 5.250385 5.758090 4.242926 3.325039 6.400688 7.335094 0.000000 5.000665 8.848455 3.360012 5.178957 5.639717 6.415877 5.806827 4.751933 2.902599 4.343081 2.880666 5.689217 5.418559 2.188002 5.541221 6.412099 1.093849 6.575581 7.333726 5.236258 7.385119 6.450303 2.302958 4.832949 4.659259 3.892077 3.189342 5.809270 6.680115 2.517641 3.078339 6.673603 0.000000 6.593334 10.284904 4.408786 5.756443 6.241391 6.700729 5.980313 5.705023 3.504704 4.749131 2.812872 6.592274 6.619140 2.178958 7.001461 7.477520 1.095237 8.096176 8.515712 5.784979 8.774442 6.510234 3.113206 4.847336 5.206814 3.782887 2.579642 6.914974 7.527260 3.077832 2.535522 7.511527 1.767544 0.000000 6.070778 10.445292 4.522178 6.343649 6.140893 6.833739 5.661167 5.922386 4.162330 5.637444 3.513244 6.540534 6.810659 2.176736 6.912212 7.906034 1.093955 8.031068 8.911496 5.386027 8.946458 6.522885 3.862556 5.953278 6.157275 4.325036 3.773456 6.606101 7.584059 2.516220 2.473150 8.123659 1.763572 1.768730 0.000000 2.788097 2.861789 5.048608 5.848244 6.579047 7.706131 8.394359 4.750106 6.082624 6.242137 7.416992 5.254435 3.420293 7.692994 2.153557 3.857807 7.830371 1.081355 3.403042 7.085374 2.153779 8.655485 5.953906 7.315000 5.854828 7.724678 8.190015 4.722635 5.502792 7.098489 8.712975 4.939352 6.945541 8.571880 8.332915 0.000000 5.627244 2.879344 5.662525 4.728946 6.834078 7.315184 8.949695 4.685635 6.042782 5.139205 7.467607 5.512763 3.419608 8.499649 3.862698 2.152912 8.900247 3.403916 1.081982 7.917507 2.154454 8.557205 6.152035 5.853204 4.427423 7.558808 7.886579 5.783739 5.167820 8.311196 9.436377 2.466079 8.181349 9.263890 9.792237 4.298996 0.000000 3.952715 8.842471 3.109377 4.408584 2.128780 3.236055 2.153610 3.546413 4.099104 5.000380 3.880499 2.825072 4.676619 3.543857 4.868573 5.939288 4.733497 6.204208 7.086424 1.077870 7.178414 3.156179 4.805453 5.551494 5.822226 3.535595 4.948646 2.607303 3.770840 2.589073 3.851827 6.183527 4.866060 5.650586 4.969106 6.623068 8.042258 0.000000 7.481972 11.127788 5.356176 4.882381 3.134605 2.099468 2.153739 5.215743 5.460811 5.535928 4.648526 4.485163 6.681850 5.135693 7.604128 7.348169 6.657313 8.925756 8.704039 3.140520 9.396117 1.078827 6.502327 5.308507 6.598486 3.576636 5.149626 5.166177 4.694440 5.016409 4.809539 6.943045 7.193894 7.027249 7.153679 9.683757 9.319049 4.169417 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4316805 0.1382607 0.1316247 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= 2.43D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.68D-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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26579407520 -1817.26579408 1 1.811332716979e+03 -8.610760968492e+03 2.814830964553e+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. 12057 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= 810000000 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= 2.56D+02 6.25D+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= 4.37D+01 9.50D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.15D-01 4.57D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.54D-03 2.41D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 5.03D-06 2.66D-04. 104 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.26D-08 1.17D-05. 46 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 1.91D-11 3.59D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.16D-14 8.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 738 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.946 3.353 249.335 -10.384 33.758 312.398 389.409 2.794 260.532 -11.881 43.045 339.278 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT101425.700S Fri Sep 17 08:18:28 2021 1.06962743e+00 8.68604737e-01 -9.74923905e-01 3.81946009e+02 3.35278884e+00 2.49334588e+02 -1.03838952e+01 3.37580866e+01 3.12397706e+02 -4.2049 -3.6756 0.0012 0.0013 0.0023 7.6244 29.7022 38.7612 47.6788 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 29.6163 38.7202 47.5388 60.2969 77.3768 92.6936 95.8074 105.4865 141.2425 153.9535 168.9463 174.8093 181.5329 207.4336 236.7771 273.6684 279.1192 300.6189 342.8360 355.6963 367.2624 400.1925 403.8255 442.6199 463.3757 483.2075 513.9659 533.3766 577.5399 640.4463 670.2530 677.0214 689.3621 712.1067 734.5673 745.4975 767.8367 791.6869 818.8091 842.0299 857.8109 868.5063 885.3043 892.1400 897.4973 905.8909 913.1853 930.2009 958.9884 983.2699 990.8802 1009.6455 1026.2703 1032.0884 1057.3309 1067.6098 1078.8570 1085.1898 1116.7617 1126.9387 1130.3585 1157.5969 1166.7301 1192.4746 1208.8230 1232.7625 1243.4479 1250.1251 1267.1132 1287.7512 1290.3770 1295.4863 1307.4867 1324.8552 1341.4803 1356.9429 1374.5263 1382.8971 1391.9459 1404.7894 1406.2881 1410.9952 1420.6959 1468.3913 1473.0817 1476.9534 1482.4003 1486.1745 1491.8240 1492.3436 1508.2482 1538.5351 1591.5122 1618.2128 3016.3161 3018.3470 3026.9902 3044.7662 3055.7260 3064.1120 3078.6425 3082.8358 3088.6662 3113.2220 3133.7118 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0.000009210 0.000004480 0.000001193 -0.000003461 0.000003920 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 17-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_RS/water/CONF18 #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_RS CONF187 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 2167.3742961874 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 -0.0491149748 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.384167 0.000000 3.046778 6.766961 0.000000 4.597774 6.709951 2.263584 0.000000 4.429452 8.217556 2.863800 2.905996 0.000000 5.728825 9.054746 3.802746 3.131928 1.362795 0.000000 5.891231 10.277971 4.172555 4.626921 2.193262 2.262319 0.000000 3.212773 6.102349 1.420777 1.412531 2.493049 3.310390 4.391772 0.000000 4.369536 7.464778 1.457464 2.325314 3.686380 4.228228 4.629205 2.352524 0.000000 5.035225 7.064720 2.333756 1.439211 3.916089 4.136201 5.224227 2.284393 1.529527 0.000000 5.358171 8.950277 2.444300 3.207063 3.698670 3.995910 3.877530 3.387290 1.523235 2.560876 0.000000 3.450738 6.784127 2.441376 2.387366 1.450876 2.468588 3.601683 1.539683 3.550284 3.580836 4.133977 0.000000 2.780308 4.562514 2.439301 2.440649 3.824784 4.683248 5.826156 1.540902 3.340077 3.097669 4.661931 2.517208 0.000000 5.334864 9.603972 2.995657 4.459181 4.198200 4.732351 3.848315 4.233688 2.569391 3.938960 1.533842 4.756476 5.428884 0.000000 1.767207 4.012206 3.024340 3.759049 4.553646 5.635535 6.429019 2.598055 4.134300 4.265892 5.434578 3.242034 1.401139 5.878848 0.000000 4.048217 4.015366 3.578930 2.749730 4.758514 5.339325 6.833879 2.532729 4.103778 3.352367 5.475274 3.472140 1.398182 6.468775 2.387801 0.000000 5.682178 9.752590 3.734613 5.400589 5.558884 6.189967 5.338201 5.110388 3.159296 4.595636 2.570038 5.882584 6.021344 1.531498 6.277371 7.027073 0.000000 2.683304 2.719719 4.352294 4.872575 5.876245 6.911193 7.800392 3.879167 5.324328 5.309423 6.708338 4.502688 2.443640 7.164734 1.392826 2.776466 7.414151 0.000000 4.545491 2.729578 4.759249 4.131782 6.037695 6.667166 8.140688 3.834667 5.299293 4.595840 6.740436 4.673011 2.442869 7.661693 2.780725 1.390346 8.066450 2.422349 0.000000 4.581403 9.050770 3.167293 3.918854 1.343972 2.210435 1.326478 3.354586 3.963479 4.623174 3.616395 2.509604 4.681777 3.618703 5.162156 5.796144 5.005647 6.525609 7.043817 0.000000 3.985267 1.761814 5.049259 4.998888 6.492734 7.337217 8.545121 4.340604 5.796850 5.423056 7.256691 5.074718 2.800737 7.944526 2.391931 2.387874 8.217322 1.388572 1.388323 7.336237 0.000000 6.412104 10.209968 4.413360 4.161972 2.094214 1.321056 1.362752 4.288633 4.706031 4.898068 4.046577 3.495344 5.749459 4.489676 6.595651 6.525421 6.017812 7.930581 7.870027 2.098903 8.473455 0.000000 4.452341 7.329957 2.063423 3.197047 4.675639 5.305567 5.555493 3.089855 1.090948 2.172339 2.171322 4.406772 3.689505 2.833705 4.249307 4.405306 2.850334 5.286251 5.413386 4.847551 5.774322 5.747969 0.000000 6.077711 7.993045 3.236396 2.053285 4.335153 4.227111 5.365396 3.191877 2.203955 1.088637 2.656134 4.271888 4.112529 4.173853 5.333383 4.215565 4.891130 6.363073 5.445019 5.020749 6.388124 4.865466 2.839555 0.000000 5.122509 6.363219 2.880045 2.085433 4.795168 5.098287 6.252959 2.742092 2.187217 1.093866 3.450145 4.195905 2.993324 4.718521 4.093732 2.935294 5.107511 4.906578 3.976226 5.548891 4.835682 5.945444 2.357036 1.788332 0.000000 5.603796 9.210394 2.699050 2.947760 2.983608 3.025800 3.059532 3.279339 2.136884 2.725823 1.095053 3.691466 4.736341 2.168923 5.636561 5.512441 3.504564 6.962553 6.859540 2.993568 7.470837 3.017409 3.057031 2.664574 3.778742 0.000000 6.309626 9.520313 3.370255 3.755749 4.647704 4.732695 4.710343 4.215981 2.124240 2.802563 1.096782 5.080106 5.399882 2.163018 6.248041 6.029853 2.783842 7.447611 7.261401 4.623525 7.873426 4.733093 2.487192 2.545580 3.576059 1.763156 0.000000 2.737762 6.587176 2.767871 3.329355 2.061877 3.286238 3.930101 2.166398 4.114192 4.391874 4.730313 1.087288 2.704627 5.064942 2.929389 3.843208 6.080735 4.149622 4.847231 2.678207 4.952137 4.124540 4.819453 5.189295 4.904451 4.413292 5.752872 0.000000 4.160587 6.653026 3.359226 2.596858 2.075538 2.612386 4.234274 2.150707 4.317388 3.988245 4.950038 1.088709 2.767176 5.732453 3.617953 3.331605 6.881131 4.683038 4.462068 3.318597 5.016282 3.832463 5.190983 4.582067 4.508724 4.408221 5.801477 1.768666 0.000000 4.555103 9.213742 2.653102 4.418535 3.643205 4.424021 3.363266 3.882250 2.802415 4.201201 2.157957 4.172728 5.042800 1.094387 5.330120 6.230076 2.161995 6.645376 7.395702 2.897148 7.552873 4.217561 3.155911 4.631634 4.975733 2.518407 3.063129 4.293078 5.216682 0.000000 6.264479 10.637865 3.935523 5.151100 4.548954 4.871858 3.658725 5.051192 3.485192 4.696583 2.144621 5.372669 6.358273 1.095004 6.862154 7.376754 2.156151 8.179608 8.620461 3.805112 8.954982 4.340219 3.841299 4.734339 5.565705 2.423199 2.510761 5.718543 6.305610 1.751245 0.000000 4.915492 4.865405 3.824908 2.335013 4.712854 5.020354 6.738693 2.691808 4.071699 2.973657 5.325354 3.611343 2.138574 6.511048 3.368928 1.081561 7.173438 3.858014 2.136052 5.857018 3.366685 6.235157 4.506348 3.623964 2.607242 5.250385 5.758090 4.242926 3.325039 6.400688 7.335094 0.000000 5.000665 8.848455 3.360012 5.178957 5.639717 6.415877 5.806827 4.751933 2.902599 4.343081 2.880666 5.689217 5.418559 2.188002 5.541221 6.412099 1.093849 6.575581 7.333726 5.236258 7.385119 6.450303 2.302958 4.832949 4.659259 3.892077 3.189342 5.809270 6.680115 2.517641 3.078339 6.673603 0.000000 6.593334 10.284904 4.408786 5.756443 6.241391 6.700729 5.980313 5.705023 3.504704 4.749131 2.812872 6.592274 6.619140 2.178958 7.001461 7.477520 1.095237 8.096176 8.515712 5.784979 8.774442 6.510234 3.113206 4.847336 5.206814 3.782887 2.579642 6.914974 7.527260 3.077832 2.535522 7.511527 1.767544 0.000000 6.070778 10.445292 4.522178 6.343649 6.140893 6.833739 5.661167 5.922386 4.162330 5.637444 3.513244 6.540534 6.810659 2.176736 6.912212 7.906034 1.093955 8.031068 8.911496 5.386027 8.946458 6.522885 3.862556 5.953278 6.157275 4.325036 3.773456 6.606101 7.584059 2.516220 2.473150 8.123659 1.763572 1.768730 0.000000 2.788097 2.861789 5.048608 5.848244 6.579047 7.706131 8.394359 4.750106 6.082624 6.242137 7.416992 5.254435 3.420293 7.692994 2.153557 3.857807 7.830371 1.081355 3.403042 7.085374 2.153779 8.655485 5.953906 7.315000 5.854828 7.724678 8.190015 4.722635 5.502792 7.098489 8.712975 4.939352 6.945541 8.571880 8.332915 0.000000 5.627244 2.879344 5.662525 4.728946 6.834078 7.315184 8.949695 4.685635 6.042782 5.139205 7.467607 5.512763 3.419608 8.499649 3.862698 2.152912 8.900247 3.403916 1.081982 7.917507 2.154454 8.557205 6.152035 5.853204 4.427423 7.558808 7.886579 5.783739 5.167820 8.311196 9.436377 2.466079 8.181349 9.263890 9.792237 4.298996 0.000000 3.952715 8.842471 3.109377 4.408584 2.128780 3.236055 2.153610 3.546413 4.099104 5.000380 3.880499 2.825072 4.676619 3.543857 4.868573 5.939288 4.733497 6.204208 7.086424 1.077870 7.178414 3.156179 4.805453 5.551494 5.822226 3.535595 4.948646 2.607303 3.770840 2.589073 3.851827 6.183527 4.866060 5.650586 4.969106 6.623068 8.042258 0.000000 7.481972 11.127788 5.356176 4.882381 3.134605 2.099468 2.153739 5.215743 5.460811 5.535928 4.648526 4.485163 6.681850 5.135693 7.604128 7.348169 6.657313 8.925756 8.704039 3.140520 9.396117 1.078827 6.502327 5.308507 6.598486 3.576636 5.149626 5.166177 4.694440 5.016409 4.809539 6.943045 7.193894 7.027249 7.153679 9.683757 9.319049 4.169417 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4316805 0.1382607 0.1316247 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= 2.43D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.68D-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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26579407512 -1817.26579408 1 1.811332717470e+03 -8.610760968009e+03 2.814830963579e+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. PT1036.300S Fri Sep 17 08:19:19 2021 GINC-DEPAZ06 PAULAPLA 17-Sep-2021 0 Wavefunction propiconazole_RS CONF187 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2657941 RMSD=2.424e-09 Dipole=1.0108644,-0.9923929,0.9178032 Quadrupole=-11.2689588,1.0550963,10.2138624,9.1585063,-2.9115272,-4.6012412 PG=C01 [X(C15H17Cl2N3O2)] 0 0.9558433525 -0.6211083721 -2.3406268635 0 5.7685182495 -0.5440344446 0.0721461809 0 -0.996200762 -0.7012944916 -0.002689574 0 -0.6111027056 0.60739674 1.8036437046 0 -2.0542720388 1.9385662752 -0.3387996283 0 -2.6876257238 2.6432464394 0.6407412221 0 -4.1825287017 1.8520574814 -0.8617137523 0 -0.2458253591 0.4159346205 0.452659047 0 -1.569521635 -1.4040070282 1.1382305276 0 -0.924001409 -0.6950757549 2.3299406764 0 -3.0892026454 -1.3051072974 1.1060741145 0 -0.6248905099 1.6901908789 -0.3240037654 0 1.2662081057 0.1550099843 0.3110568576 0 -3.7361925465 -1.9033279117 -0.1493966754 0 1.874881184 -0.3020229625 -0.8653052451 0 2.1020414965 0.4100436744 1.4025026156 0 -3.5445268448 -3.4165807001 -0.2865692511 0 3.2480199878 -0.5197328755 -0.9493076681 0 3.4758723462 0.2025352175 1.351602019 0 -2.9618704275 1.468272159 -1.2113522074 0 4.0313819112 -0.266574833 0.1688996668 0 -3.9558317308 2.5603441762 0.2802286706 0 -1.23959841 -2.4421279127 1.0780373137 0 -1.598040134 -0.5603776704 3.1741312849 0 -0.0091740209 -1.1977297513 2.6570077677 0 -3.3671305867 -0.2506166949 1.2058021177 0 -3.4672535393 -1.8239190073 1.9953674312 0 -0.2912134741 1.6082097153 -1.3555726655 0 -0.1260427237 2.5402001325 0.1385134529 0 -3.3383794407 -1.3989123877 -1.0353946226 0 -4.8071047465 -1.676439951 -0.1228789773 0 1.6600240372 0.7764308255 2.3191019041 0 -2.4903889228 -3.6838824124 -0.4042527614 0 -3.9246585423 -3.9421553359 0.595936186 0 -4.0794274742 -3.8002899807 -1.160289143 0 3.691716917 -0.8770519866 -1.8684289748 0 4.0953748722 0.4023218335 2.2158859142 0 -2.6900870043 0.8822809547 -2.0742260165 0 -4.7398581171 3.0329879035 0.8509977109 Gaussian 16 17-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_RS/water/CONF18 #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_RS CONF187 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 2167.3742961874 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 -0.0491149748 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.384167 0.000000 3.046778 6.766961 0.000000 4.597774 6.709951 2.263584 0.000000 4.429452 8.217556 2.863800 2.905996 0.000000 5.728825 9.054746 3.802746 3.131928 1.362795 0.000000 5.891231 10.277971 4.172555 4.626921 2.193262 2.262319 0.000000 3.212773 6.102349 1.420777 1.412531 2.493049 3.310390 4.391772 0.000000 4.369536 7.464778 1.457464 2.325314 3.686380 4.228228 4.629205 2.352524 0.000000 5.035225 7.064720 2.333756 1.439211 3.916089 4.136201 5.224227 2.284393 1.529527 0.000000 5.358171 8.950277 2.444300 3.207063 3.698670 3.995910 3.877530 3.387290 1.523235 2.560876 0.000000 3.450738 6.784127 2.441376 2.387366 1.450876 2.468588 3.601683 1.539683 3.550284 3.580836 4.133977 0.000000 2.780308 4.562514 2.439301 2.440649 3.824784 4.683248 5.826156 1.540902 3.340077 3.097669 4.661931 2.517208 0.000000 5.334864 9.603972 2.995657 4.459181 4.198200 4.732351 3.848315 4.233688 2.569391 3.938960 1.533842 4.756476 5.428884 0.000000 1.767207 4.012206 3.024340 3.759049 4.553646 5.635535 6.429019 2.598055 4.134300 4.265892 5.434578 3.242034 1.401139 5.878848 0.000000 4.048217 4.015366 3.578930 2.749730 4.758514 5.339325 6.833879 2.532729 4.103778 3.352367 5.475274 3.472140 1.398182 6.468775 2.387801 0.000000 5.682178 9.752590 3.734613 5.400589 5.558884 6.189967 5.338201 5.110388 3.159296 4.595636 2.570038 5.882584 6.021344 1.531498 6.277371 7.027073 0.000000 2.683304 2.719719 4.352294 4.872575 5.876245 6.911193 7.800392 3.879167 5.324328 5.309423 6.708338 4.502688 2.443640 7.164734 1.392826 2.776466 7.414151 0.000000 4.545491 2.729578 4.759249 4.131782 6.037695 6.667166 8.140688 3.834667 5.299293 4.595840 6.740436 4.673011 2.442869 7.661693 2.780725 1.390346 8.066450 2.422349 0.000000 4.581403 9.050770 3.167293 3.918854 1.343972 2.210435 1.326478 3.354586 3.963479 4.623174 3.616395 2.509604 4.681777 3.618703 5.162156 5.796144 5.005647 6.525609 7.043817 0.000000 3.985267 1.761814 5.049259 4.998888 6.492734 7.337217 8.545121 4.340604 5.796850 5.423056 7.256691 5.074718 2.800737 7.944526 2.391931 2.387874 8.217322 1.388572 1.388323 7.336237 0.000000 6.412104 10.209968 4.413360 4.161972 2.094214 1.321056 1.362752 4.288633 4.706031 4.898068 4.046577 3.495344 5.749459 4.489676 6.595651 6.525421 6.017812 7.930581 7.870027 2.098903 8.473455 0.000000 4.452341 7.329957 2.063423 3.197047 4.675639 5.305567 5.555493 3.089855 1.090948 2.172339 2.171322 4.406772 3.689505 2.833705 4.249307 4.405306 2.850334 5.286251 5.413386 4.847551 5.774322 5.747969 0.000000 6.077711 7.993045 3.236396 2.053285 4.335153 4.227111 5.365396 3.191877 2.203955 1.088637 2.656134 4.271888 4.112529 4.173853 5.333383 4.215565 4.891130 6.363073 5.445019 5.020749 6.388124 4.865466 2.839555 0.000000 5.122509 6.363219 2.880045 2.085433 4.795168 5.098287 6.252959 2.742092 2.187217 1.093866 3.450145 4.195905 2.993324 4.718521 4.093732 2.935294 5.107511 4.906578 3.976226 5.548891 4.835682 5.945444 2.357036 1.788332 0.000000 5.603796 9.210394 2.699050 2.947760 2.983608 3.025800 3.059532 3.279339 2.136884 2.725823 1.095053 3.691466 4.736341 2.168923 5.636561 5.512441 3.504564 6.962553 6.859540 2.993568 7.470837 3.017409 3.057031 2.664574 3.778742 0.000000 6.309626 9.520313 3.370255 3.755749 4.647704 4.732695 4.710343 4.215981 2.124240 2.802563 1.096782 5.080106 5.399882 2.163018 6.248041 6.029853 2.783842 7.447611 7.261401 4.623525 7.873426 4.733093 2.487192 2.545580 3.576059 1.763156 0.000000 2.737762 6.587176 2.767871 3.329355 2.061877 3.286238 3.930101 2.166398 4.114192 4.391874 4.730313 1.087288 2.704627 5.064942 2.929389 3.843208 6.080735 4.149622 4.847231 2.678207 4.952137 4.124540 4.819453 5.189295 4.904451 4.413292 5.752872 0.000000 4.160587 6.653026 3.359226 2.596858 2.075538 2.612386 4.234274 2.150707 4.317388 3.988245 4.950038 1.088709 2.767176 5.732453 3.617953 3.331605 6.881131 4.683038 4.462068 3.318597 5.016282 3.832463 5.190983 4.582067 4.508724 4.408221 5.801477 1.768666 0.000000 4.555103 9.213742 2.653102 4.418535 3.643205 4.424021 3.363266 3.882250 2.802415 4.201201 2.157957 4.172728 5.042800 1.094387 5.330120 6.230076 2.161995 6.645376 7.395702 2.897148 7.552873 4.217561 3.155911 4.631634 4.975733 2.518407 3.063129 4.293078 5.216682 0.000000 6.264479 10.637865 3.935523 5.151100 4.548954 4.871858 3.658725 5.051192 3.485192 4.696583 2.144621 5.372669 6.358273 1.095004 6.862154 7.376754 2.156151 8.179608 8.620461 3.805112 8.954982 4.340219 3.841299 4.734339 5.565705 2.423199 2.510761 5.718543 6.305610 1.751245 0.000000 4.915492 4.865405 3.824908 2.335013 4.712854 5.020354 6.738693 2.691808 4.071699 2.973657 5.325354 3.611343 2.138574 6.511048 3.368928 1.081561 7.173438 3.858014 2.136052 5.857018 3.366685 6.235157 4.506348 3.623964 2.607242 5.250385 5.758090 4.242926 3.325039 6.400688 7.335094 0.000000 5.000665 8.848455 3.360012 5.178957 5.639717 6.415877 5.806827 4.751933 2.902599 4.343081 2.880666 5.689217 5.418559 2.188002 5.541221 6.412099 1.093849 6.575581 7.333726 5.236258 7.385119 6.450303 2.302958 4.832949 4.659259 3.892077 3.189342 5.809270 6.680115 2.517641 3.078339 6.673603 0.000000 6.593334 10.284904 4.408786 5.756443 6.241391 6.700729 5.980313 5.705023 3.504704 4.749131 2.812872 6.592274 6.619140 2.178958 7.001461 7.477520 1.095237 8.096176 8.515712 5.784979 8.774442 6.510234 3.113206 4.847336 5.206814 3.782887 2.579642 6.914974 7.527260 3.077832 2.535522 7.511527 1.767544 0.000000 6.070778 10.445292 4.522178 6.343649 6.140893 6.833739 5.661167 5.922386 4.162330 5.637444 3.513244 6.540534 6.810659 2.176736 6.912212 7.906034 1.093955 8.031068 8.911496 5.386027 8.946458 6.522885 3.862556 5.953278 6.157275 4.325036 3.773456 6.606101 7.584059 2.516220 2.473150 8.123659 1.763572 1.768730 0.000000 2.788097 2.861789 5.048608 5.848244 6.579047 7.706131 8.394359 4.750106 6.082624 6.242137 7.416992 5.254435 3.420293 7.692994 2.153557 3.857807 7.830371 1.081355 3.403042 7.085374 2.153779 8.655485 5.953906 7.315000 5.854828 7.724678 8.190015 4.722635 5.502792 7.098489 8.712975 4.939352 6.945541 8.571880 8.332915 0.000000 5.627244 2.879344 5.662525 4.728946 6.834078 7.315184 8.949695 4.685635 6.042782 5.139205 7.467607 5.512763 3.419608 8.499649 3.862698 2.152912 8.900247 3.403916 1.081982 7.917507 2.154454 8.557205 6.152035 5.853204 4.427423 7.558808 7.886579 5.783739 5.167820 8.311196 9.436377 2.466079 8.181349 9.263890 9.792237 4.298996 0.000000 3.952715 8.842471 3.109377 4.408584 2.128780 3.236055 2.153610 3.546413 4.099104 5.000380 3.880499 2.825072 4.676619 3.543857 4.868573 5.939288 4.733497 6.204208 7.086424 1.077870 7.178414 3.156179 4.805453 5.551494 5.822226 3.535595 4.948646 2.607303 3.770840 2.589073 3.851827 6.183527 4.866060 5.650586 4.969106 6.623068 8.042258 0.000000 7.481972 11.127788 5.356176 4.882381 3.134605 2.099468 2.153739 5.215743 5.460811 5.535928 4.648526 4.485163 6.681850 5.135693 7.604128 7.348169 6.657313 8.925756 8.704039 3.140520 9.396117 1.078827 6.502327 5.308507 6.598486 3.576636 5.149626 5.166177 4.694440 5.016409 4.809539 6.943045 7.193894 7.027249 7.153679 9.683757 9.319049 4.169417 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4316805 0.1382607 0.1316247 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= 2.43D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.68D-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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26579407512 -1817.26579408 1 1.811332717470e+03 -8.610760968008e+03 2.814830963579e+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 5.0140 247.28 0.0025 0.000 88 90 0.41924 89 90 0.11561 89 91 0.53475 -1817.08153403 2 Singlet-A 5.4619 227.00 0.1755 0.000 88 90 -0.13101 88 91 -0.25384 89 90 0.62711 3 Singlet-A 5.5728 222.48 0.0127 0.000 86 90 -0.27557 87 90 0.61427 88 90 0.13926 4 Singlet-A 5.7078 217.22 0.0034 0.000 86 91 -0.26153 87 91 0.60145 88 91 0.21716 5 Singlet-A 5.7451 215.81 0.0033 0.000 89 92 0.54165 89 93 0.41413 6 Singlet-A 5.8361 212.44 0.0958 0.000 85 90 -0.19989 86 90 0.45245 86 91 0.13341 87 90 0.26414 88 90 -0.28600 88 91 0.18350 89 91 0.19278 7 Singlet-A 5.9035 210.02 0.0473 0.000 85 91 -0.17564 86 90 -0.17059 86 91 0.38928 87 91 0.28663 88 90 -0.17851 88 91 -0.31826 89 91 0.23314 8 Singlet-A 6.0157 206.10 0.0085 0.000 86 92 0.11666 86 93 0.11776 88 92 0.52108 88 93 0.40134 9 Singlet-A 6.1117 202.86 0.6255 0.000 86 90 0.34734 88 90 0.20724 88 91 -0.32589 89 90 -0.15205 89 91 -0.21813 89 92 0.18764 89 93 -0.25564 10 Singlet-A 6.1295 202.27 0.0593 0.000 84 90 0.10282 85 90 0.53656 86 90 0.12679 86 91 0.28557 87 90 0.11897 88 90 0.11549 88 91 0.16975 89 90 0.11956 PT41040.600S Fri Sep 17 08:48:01 2021 GINC-DEPAZ06 PAULAPLA 17-Sep-2021 0 Electronic spectrum propiconazole_RS CONF187 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2657941 RMSD=2.601e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 0.9558433525 -0.6211083721 -2.3406268635 0 5.7685182495 -0.5440344446 0.0721461809 0 -0.996200762 -0.7012944916 -0.002689574 0 -0.6111027056 0.60739674 1.8036437046 0 -2.0542720388 1.9385662752 -0.3387996283 0 -2.6876257238 2.6432464394 0.6407412221 0 -4.1825287017 1.8520574814 -0.8617137523 0 -0.2458253591 0.4159346205 0.452659047 0 -1.569521635 -1.4040070282 1.1382305276 0 -0.924001409 -0.6950757549 2.3299406764 0 -3.0892026454 -1.3051072974 1.1060741145 0 -0.6248905099 1.6901908789 -0.3240037654 0 1.2662081057 0.1550099843 0.3110568576 0 -3.7361925465 -1.9033279117 -0.1493966754 0 1.874881184 -0.3020229625 -0.8653052451 0 2.1020414965 0.4100436744 1.4025026156 0 -3.5445268448 -3.4165807001 -0.2865692511 0 3.2480199878 -0.5197328755 -0.9493076681 0 3.4758723462 0.2025352175 1.351602019 0 -2.9618704275 1.468272159 -1.2113522074 0 4.0313819112 -0.266574833 0.1688996668 0 -3.9558317308 2.5603441762 0.2802286706 0 -1.23959841 -2.4421279127 1.0780373137 0 -1.598040134 -0.5603776704 3.1741312849 0 -0.0091740209 -1.1977297513 2.6570077677 0 -3.3671305867 -0.2506166949 1.2058021177 0 -3.4672535393 -1.8239190073 1.9953674312 0 -0.2912134741 1.6082097153 -1.3555726655 0 -0.1260427237 2.5402001325 0.1385134529 0 -3.3383794407 -1.3989123877 -1.0353946226 0 -4.8071047465 -1.676439951 -0.1228789773 0 1.6600240372 0.7764308255 2.3191019041 0 -2.4903889228 -3.6838824124 -0.4042527614 0 -3.9246585423 -3.9421553359 0.595936186 0 -4.0794274742 -3.8002899807 -1.160289143 0 3.691716917 -0.8770519866 -1.8684289748 0 4.0953748722 0.4023218335 2.2158859142 0 -2.6900870043 0.8822809547 -2.0742260165 0 -4.7398581171 3.0329879035 0.8509977109 Gaussian 16 17-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_RS/water/CONF18 #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_RS CONF187 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 2167.3742961874 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 -0.0491149748 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.384167 0.000000 3.046778 6.766961 0.000000 4.597774 6.709951 2.263584 0.000000 4.429452 8.217556 2.863800 2.905996 0.000000 5.728825 9.054746 3.802746 3.131928 1.362795 0.000000 5.891231 10.277971 4.172555 4.626921 2.193262 2.262319 0.000000 3.212773 6.102349 1.420777 1.412531 2.493049 3.310390 4.391772 0.000000 4.369536 7.464778 1.457464 2.325314 3.686380 4.228228 4.629205 2.352524 0.000000 5.035225 7.064720 2.333756 1.439211 3.916089 4.136201 5.224227 2.284393 1.529527 0.000000 5.358171 8.950277 2.444300 3.207063 3.698670 3.995910 3.877530 3.387290 1.523235 2.560876 0.000000 3.450738 6.784127 2.441376 2.387366 1.450876 2.468588 3.601683 1.539683 3.550284 3.580836 4.133977 0.000000 2.780308 4.562514 2.439301 2.440649 3.824784 4.683248 5.826156 1.540902 3.340077 3.097669 4.661931 2.517208 0.000000 5.334864 9.603972 2.995657 4.459181 4.198200 4.732351 3.848315 4.233688 2.569391 3.938960 1.533842 4.756476 5.428884 0.000000 1.767207 4.012206 3.024340 3.759049 4.553646 5.635535 6.429019 2.598055 4.134300 4.265892 5.434578 3.242034 1.401139 5.878848 0.000000 4.048217 4.015366 3.578930 2.749730 4.758514 5.339325 6.833879 2.532729 4.103778 3.352367 5.475274 3.472140 1.398182 6.468775 2.387801 0.000000 5.682178 9.752590 3.734613 5.400589 5.558884 6.189967 5.338201 5.110388 3.159296 4.595636 2.570038 5.882584 6.021344 1.531498 6.277371 7.027073 0.000000 2.683304 2.719719 4.352294 4.872575 5.876245 6.911193 7.800392 3.879167 5.324328 5.309423 6.708338 4.502688 2.443640 7.164734 1.392826 2.776466 7.414151 0.000000 4.545491 2.729578 4.759249 4.131782 6.037695 6.667166 8.140688 3.834667 5.299293 4.595840 6.740436 4.673011 2.442869 7.661693 2.780725 1.390346 8.066450 2.422349 0.000000 4.581403 9.050770 3.167293 3.918854 1.343972 2.210435 1.326478 3.354586 3.963479 4.623174 3.616395 2.509604 4.681777 3.618703 5.162156 5.796144 5.005647 6.525609 7.043817 0.000000 3.985267 1.761814 5.049259 4.998888 6.492734 7.337217 8.545121 4.340604 5.796850 5.423056 7.256691 5.074718 2.800737 7.944526 2.391931 2.387874 8.217322 1.388572 1.388323 7.336237 0.000000 6.412104 10.209968 4.413360 4.161972 2.094214 1.321056 1.362752 4.288633 4.706031 4.898068 4.046577 3.495344 5.749459 4.489676 6.595651 6.525421 6.017812 7.930581 7.870027 2.098903 8.473455 0.000000 4.452341 7.329957 2.063423 3.197047 4.675639 5.305567 5.555493 3.089855 1.090948 2.172339 2.171322 4.406772 3.689505 2.833705 4.249307 4.405306 2.850334 5.286251 5.413386 4.847551 5.774322 5.747969 0.000000 6.077711 7.993045 3.236396 2.053285 4.335153 4.227111 5.365396 3.191877 2.203955 1.088637 2.656134 4.271888 4.112529 4.173853 5.333383 4.215565 4.891130 6.363073 5.445019 5.020749 6.388124 4.865466 2.839555 0.000000 5.122509 6.363219 2.880045 2.085433 4.795168 5.098287 6.252959 2.742092 2.187217 1.093866 3.450145 4.195905 2.993324 4.718521 4.093732 2.935294 5.107511 4.906578 3.976226 5.548891 4.835682 5.945444 2.357036 1.788332 0.000000 5.603796 9.210394 2.699050 2.947760 2.983608 3.025800 3.059532 3.279339 2.136884 2.725823 1.095053 3.691466 4.736341 2.168923 5.636561 5.512441 3.504564 6.962553 6.859540 2.993568 7.470837 3.017409 3.057031 2.664574 3.778742 0.000000 6.309626 9.520313 3.370255 3.755749 4.647704 4.732695 4.710343 4.215981 2.124240 2.802563 1.096782 5.080106 5.399882 2.163018 6.248041 6.029853 2.783842 7.447611 7.261401 4.623525 7.873426 4.733093 2.487192 2.545580 3.576059 1.763156 0.000000 2.737762 6.587176 2.767871 3.329355 2.061877 3.286238 3.930101 2.166398 4.114192 4.391874 4.730313 1.087288 2.704627 5.064942 2.929389 3.843208 6.080735 4.149622 4.847231 2.678207 4.952137 4.124540 4.819453 5.189295 4.904451 4.413292 5.752872 0.000000 4.160587 6.653026 3.359226 2.596858 2.075538 2.612386 4.234274 2.150707 4.317388 3.988245 4.950038 1.088709 2.767176 5.732453 3.617953 3.331605 6.881131 4.683038 4.462068 3.318597 5.016282 3.832463 5.190983 4.582067 4.508724 4.408221 5.801477 1.768666 0.000000 4.555103 9.213742 2.653102 4.418535 3.643205 4.424021 3.363266 3.882250 2.802415 4.201201 2.157957 4.172728 5.042800 1.094387 5.330120 6.230076 2.161995 6.645376 7.395702 2.897148 7.552873 4.217561 3.155911 4.631634 4.975733 2.518407 3.063129 4.293078 5.216682 0.000000 6.264479 10.637865 3.935523 5.151100 4.548954 4.871858 3.658725 5.051192 3.485192 4.696583 2.144621 5.372669 6.358273 1.095004 6.862154 7.376754 2.156151 8.179608 8.620461 3.805112 8.954982 4.340219 3.841299 4.734339 5.565705 2.423199 2.510761 5.718543 6.305610 1.751245 0.000000 4.915492 4.865405 3.824908 2.335013 4.712854 5.020354 6.738693 2.691808 4.071699 2.973657 5.325354 3.611343 2.138574 6.511048 3.368928 1.081561 7.173438 3.858014 2.136052 5.857018 3.366685 6.235157 4.506348 3.623964 2.607242 5.250385 5.758090 4.242926 3.325039 6.400688 7.335094 0.000000 5.000665 8.848455 3.360012 5.178957 5.639717 6.415877 5.806827 4.751933 2.902599 4.343081 2.880666 5.689217 5.418559 2.188002 5.541221 6.412099 1.093849 6.575581 7.333726 5.236258 7.385119 6.450303 2.302958 4.832949 4.659259 3.892077 3.189342 5.809270 6.680115 2.517641 3.078339 6.673603 0.000000 6.593334 10.284904 4.408786 5.756443 6.241391 6.700729 5.980313 5.705023 3.504704 4.749131 2.812872 6.592274 6.619140 2.178958 7.001461 7.477520 1.095237 8.096176 8.515712 5.784979 8.774442 6.510234 3.113206 4.847336 5.206814 3.782887 2.579642 6.914974 7.527260 3.077832 2.535522 7.511527 1.767544 0.000000 6.070778 10.445292 4.522178 6.343649 6.140893 6.833739 5.661167 5.922386 4.162330 5.637444 3.513244 6.540534 6.810659 2.176736 6.912212 7.906034 1.093955 8.031068 8.911496 5.386027 8.946458 6.522885 3.862556 5.953278 6.157275 4.325036 3.773456 6.606101 7.584059 2.516220 2.473150 8.123659 1.763572 1.768730 0.000000 2.788097 2.861789 5.048608 5.848244 6.579047 7.706131 8.394359 4.750106 6.082624 6.242137 7.416992 5.254435 3.420293 7.692994 2.153557 3.857807 7.830371 1.081355 3.403042 7.085374 2.153779 8.655485 5.953906 7.315000 5.854828 7.724678 8.190015 4.722635 5.502792 7.098489 8.712975 4.939352 6.945541 8.571880 8.332915 0.000000 5.627244 2.879344 5.662525 4.728946 6.834078 7.315184 8.949695 4.685635 6.042782 5.139205 7.467607 5.512763 3.419608 8.499649 3.862698 2.152912 8.900247 3.403916 1.081982 7.917507 2.154454 8.557205 6.152035 5.853204 4.427423 7.558808 7.886579 5.783739 5.167820 8.311196 9.436377 2.466079 8.181349 9.263890 9.792237 4.298996 0.000000 3.952715 8.842471 3.109377 4.408584 2.128780 3.236055 2.153610 3.546413 4.099104 5.000380 3.880499 2.825072 4.676619 3.543857 4.868573 5.939288 4.733497 6.204208 7.086424 1.077870 7.178414 3.156179 4.805453 5.551494 5.822226 3.535595 4.948646 2.607303 3.770840 2.589073 3.851827 6.183527 4.866060 5.650586 4.969106 6.623068 8.042258 0.000000 7.481972 11.127788 5.356176 4.882381 3.134605 2.099468 2.153739 5.215743 5.460811 5.535928 4.648526 4.485163 6.681850 5.135693 7.604128 7.348169 6.657313 8.925756 8.704039 3.140520 9.396117 1.078827 6.502327 5.308507 6.598486 3.576636 5.149626 5.166177 4.694440 5.016409 4.809539 6.943045 7.193894 7.027249 7.153679 9.683757 9.319049 4.169417 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4316805 0.1382607 0.1316247 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= 1.05D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 5.17D-07 NBFU= 1024 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= 1133 1133 1133 1133 1133 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27032002334 -1817.33573832491 -0.065418301572 -1817.33568069270 0.000057632208 -1817.33619200910 -0.000511316398 -1817.33622492844 -0.000032919339 -1817.33622886313 -0.000003934691 -1817.33622927412 -0.000000410991 -1817.33622930440 -0.000000030274 -1817.33622930911 -0.000000004708 -1817.33622930977 -0.000000000667 -1817.33622930964 0.000000000134 -1817.33622930975 -0.000000000106 -1817.33622931 12 1.811015825021e+03 -8.610870666640e+03 2.815187119425e+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. PT40899.300S Fri Sep 17 09:16:32 2021 GINC-DEPAZ06 PAULAPLA 17-Sep-2021 0 Single Point propiconazole_RS CONF187 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3362293 RMSD=5.665e-09 Dipole=0.985532,-0.9606661,0.8910624 Quadrupole=-11.3250997,1.2358431,10.0892565,9.0735212,-2.7881109,-4.4585906 PG=C01 [X(C15H17Cl2N3O2)] 0 0.9558433525 -0.6211083721 -2.3406268635 0 5.7685182495 -0.5440344446 0.0721461809 0 -0.996200762 -0.7012944916 -0.002689574 0 -0.6111027056 0.60739674 1.8036437046 0 -2.0542720388 1.9385662752 -0.3387996283 0 -2.6876257238 2.6432464394 0.6407412221 0 -4.1825287017 1.8520574814 -0.8617137523 0 -0.2458253591 0.4159346205 0.452659047 0 -1.569521635 -1.4040070282 1.1382305276 0 -0.924001409 -0.6950757549 2.3299406764 0 -3.0892026454 -1.3051072974 1.1060741145 0 -0.6248905099 1.6901908789 -0.3240037654 0 1.2662081057 0.1550099843 0.3110568576 0 -3.7361925465 -1.9033279117 -0.1493966754 0 1.874881184 -0.3020229625 -0.8653052451 0 2.1020414965 0.4100436744 1.4025026156 0 -3.5445268448 -3.4165807001 -0.2865692511 0 3.2480199878 -0.5197328755 -0.9493076681 0 3.4758723462 0.2025352175 1.351602019 0 -2.9618704275 1.468272159 -1.2113522074 0 4.0313819112 -0.266574833 0.1688996668 0 -3.9558317308 2.5603441762 0.2802286706 0 -1.23959841 -2.4421279127 1.0780373137 0 -1.598040134 -0.5603776704 3.1741312849 0 -0.0091740209 -1.1977297513 2.6570077677 0 -3.3671305867 -0.2506166949 1.2058021177 0 -3.4672535393 -1.8239190073 1.9953674312 0 -0.2912134741 1.6082097153 -1.3555726655 0 -0.1260427237 2.5402001325 0.1385134529 0 -3.3383794407 -1.3989123877 -1.0353946226 0 -4.8071047465 -1.676439951 -0.1228789773 0 1.6600240372 0.7764308255 2.3191019041 0 -2.4903889228 -3.6838824124 -0.4042527614 0 -3.9246585423 -3.9421553359 0.595936186 0 -4.0794274742 -3.8002899807 -1.160289143 0 3.691716917 -0.8770519866 -1.8684289748 0 4.0953748722 0.4023218335 2.2158859142 0 -2.6900870043 0.8822809547 -2.0742260165 0 -4.7398581171 3.0329879035 0.8509977109