Gaussian 16 GINC-CIBELES2-305 PAULAPLA Optimization etaconazole_RS CONF36 gas EM64L-G16RevC.01 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2616246/Gau-17618.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616246/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF36/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization etaconazole_RS CONF36 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7309 1.7239 1.3916 1.4174 1.3997 1.4123 1.3367 1.4351 1.3417 1.3108 1.3079 1.3504 1.54 1.5244 1.5218 1.5139 1.1003 1.0976 1.0905 1.089 1.0891 1.3939 1.3907 1.5228 1.0922 1.0927 1.0913 1.0912 1.0891 1.3865 1.3843 1.0807 1.3837 1.0806 1.3833 1.0807 1.079 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.5082 109.1395 122.2617 109.6462 127.7759 102.6049 102.544 107.3215 107.6607 111.2206 110.9441 109.7412 109.9126 101.7733 109.8386 109.8992 114.9998 110.1337 109.8879 103.4805 111.2099 108.7766 111.4954 113.3111 108.499 111.2914 108.8311 108.4798 109.741 110.3017 108.1209 123.308 119.4307 117.246 111.8472 109.0482 108.7311 109.7025 110.7498 106.6073 111.6542 112.0466 110.8391 107.6199 107.384 107.0524 121.9 116.4214 121.6758 122.1538 118.9756 118.8704 119.2892 120.1142 120.5966 119.0116 120.4259 120.5625 110.2424 122.951 126.8063 119.342 120.0438 120.6133 114.9571 121.7375 123.3034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -14.02 -133.5089 106.0232 26.4927 148.7777 -90.2113 -6.1242 111.2399 -127.105 21.9396 -97.8764 142.6905 174.7195 0.7132 -87.9501 33.1087 150.5251 84.9028 -154.0384 -36.622 -0.7452 179.4238 -174.3312 5.8378 -0.4779 179.0224 0.415 -179.7621 0.0504 -179.4412 68.2653 -52.2592 -171.2776 -48.8913 -169.4158 71.5658 -170.446 69.0295 -49.9889 -167.2559 14.2065 -48.657 132.8054 73.6139 -104.9238 -28.9026 90.7177 -146.5296 -147.5678 -27.9474 94.8052 87.6309 -152.7487 -29.9961 -178.8782 59.6087 -56.2627 -64.8258 173.6611 57.7897 60.1039 -61.4091 -177.2805 -0.3 -179.6659 178.2675 -1.0984 179.6355 -0.5275 1.0101 -179.1529 -57.908 62.9 -177.5834 63.227 -175.9651 -56.4485 -179.3658 -58.5578 60.9588 -178.9898 1.0256 0.4091 -179.5756 -0.2285 179.7382 179.9344 -0.099 -179.9222 0.42 0.0623 -179.5954 179.8357 -0.5089 -0.1309 179.5245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 589 A 568 A 910 589 2019.8433250085 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.32D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.80D-07 NBFU= 565 Berny optimization. local minimum Step number 14 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00324 0.00458 0.00576 0.00636 0.01021 0.01301 0.01579 0.01873 0.02207 0.02253 0.02271 0.02284 0.02303 0.02304 0.02310 0.02599 0.02632 0.03319 0.03712 0.03791 0.04038 0.04466 0.04636 0.04944 0.05239 0.05365 0.05499 0.05593 0.05789 0.06619 0.06823 0.08262 0.08350 0.09114 0.09578 0.10342 0.11072 0.11285 0.12214 0.12803 0.14946 0.15567 0.15811 0.15901 0.16000 0.16001 0.16004 0.16020 0.16057 0.16358 0.17663 0.20568 0.21534 0.22063 0.22434 0.23537 0.24197 0.24753 0.24997 0.25198 0.26961 0.27431 0.28546 0.29733 0.30193 0.30986 0.32726 0.32992 0.33695 0.34081 0.34517 0.34564 0.34665 0.34697 0.34803 0.34902 0.34943 0.35117 0.35430 0.35889 0.35911 0.36123 0.36307 0.36711 0.38308 0.39337 0.39914 0.40540 0.41074 0.43664 0.44632 0.46234 0.48090 0.48413 0.48521 0.52013 0.53496 0.54227 0.58592 0.61889 0.72922 -8.00454191e-09 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 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 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 3.32920 3.31627 2.66765 2.71885 2.69082 2.70746 2.56923 2.73665 2.55656 2.49860 2.49506 2.57731 2.92625 2.89600 2.88282 2.86937 2.07729 2.07129 2.05927 2.05785 2.05674 2.64859 2.64123 2.89515 2.06722 2.06723 2.06839 2.06754 2.06377 2.63195 2.62760 2.04446 2.62588 2.04291 2.62554 2.04460 2.03824 2.03963 1.90416 1.88999 2.13224 1.91084 2.23426 1.78823 1.79207 1.86771 1.86821 1.94474 1.94085 1.91086 1.93049 1.77199 1.90249 1.90295 2.02178 1.91964 1.93574 1.80206 1.92910 1.88304 1.94094 1.98883 1.91598 1.94751 1.89265 1.89302 1.89813 1.92059 1.91155 2.16210 2.07332 2.04763 1.95946 1.89071 1.88275 1.92408 1.93873 1.86477 1.94443 1.94730 1.93290 1.88156 1.87921 1.87540 2.13356 2.02642 2.12320 2.13247 2.05980 2.09091 2.07809 2.09873 2.10637 2.07258 2.10953 2.10107 1.92593 2.14001 2.21716 2.07895 2.09194 2.11229 2.00765 2.12370 2.15180 -0.22849 -2.31064 1.85987 0.49060 2.63268 -1.53509 -0.15874 1.87591 -2.26874 0.45298 -1.62422 2.56394 3.04404 0.00972 -1.57810 0.51214 2.58670 1.43502 -2.75792 -0.68336 -0.00875 3.11951 -3.03505 0.09320 -0.00792 3.12447 0.00360 -3.12392 0.00294 -3.12929 1.20354 -0.88347 -2.97735 -0.83080 -2.91781 1.27150 -2.95797 1.23822 -0.85567 -2.96826 0.19089 -0.90567 2.25348 1.23903 -1.88500 -0.56476 1.50421 -2.60225 -2.62262 -0.55365 1.62308 1.44865 -2.76557 -0.58884 -3.11849 1.03587 -0.97673 -1.13441 3.01995 1.00736 1.06940 -1.05942 -3.07202 -0.00018 -3.13981 3.12409 -0.01554 3.13885 -0.00569 0.01366 -3.13087 -1.01238 1.09149 -3.10349 1.09733 -3.08199 -0.99378 -3.12220 -1.01833 1.06987 -3.13268 0.00946 0.00706 -3.13398 -0.00328 3.13825 3.14131 -0.00035 -3.14078 0.00400 0.00026 -3.13815 3.13894 -0.00586 -0.00259 3.13580 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00003 0.00005 0.00005 0.00005 0.00007 0.00007 0.00005 0.00007 0.00007 -0.00003 -0.00004 0.00001 -0.00000 0.00002 0.00003 -0.00001 -0.00000 -0.00006 -0.00005 -0.00005 -0.00007 -0.00006 -0.00007 -0.00008 -0.00006 -0.00007 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00003 3.32925 3.31631 2.66760 2.71886 2.69083 2.70747 2.56927 2.73665 2.55654 2.49859 2.49508 2.57733 2.92629 2.89600 2.88280 2.86938 2.07730 2.07130 2.05927 2.05786 2.05676 2.64858 2.64126 2.89515 2.06722 2.06723 2.06840 2.06755 2.06378 2.63198 2.62761 2.04447 2.62589 2.04290 2.62556 2.04460 2.03824 2.03963 1.90418 1.88998 2.13222 1.91084 2.23430 1.78823 1.79206 1.86773 1.86824 1.94473 1.94084 1.91084 1.93048 1.77201 1.90248 1.90295 2.02179 1.91966 1.93570 1.80207 1.92909 1.88305 1.94098 1.98885 1.91593 1.94751 1.89268 1.89302 1.89814 1.92063 1.91147 2.16212 2.07331 2.04762 1.95946 1.89071 1.88276 1.92407 1.93875 1.86477 1.94444 1.94733 1.93289 1.88154 1.87920 1.87538 2.13355 2.02642 2.12322 2.13248 2.05981 2.09090 2.07807 2.09873 2.10639 2.07258 2.10952 2.10108 1.92594 2.14003 2.21713 2.07896 2.09193 2.11230 2.00766 2.12370 2.15179 -0.22833 -2.31049 1.86001 0.49046 2.63255 -1.53526 -0.15885 1.87584 -2.26885 0.45300 -1.62423 2.56398 3.04405 0.00968 -1.57797 0.51230 2.58679 1.43522 -2.75769 -0.68321 -0.00871 3.11954 -3.03507 0.09318 -0.00788 3.12449 0.00359 -3.12393 0.00292 -3.12928 1.20348 -0.88356 -2.97738 -0.83089 -2.91793 1.27143 -2.95801 1.23813 -0.85568 -2.96826 0.19085 -0.90566 2.25345 1.23900 -1.88507 -0.56469 1.50429 -2.60220 -2.62255 -0.55357 1.62312 1.44874 -2.76546 -0.58877 -3.11846 1.03592 -0.97668 -1.13435 3.02002 1.00743 1.06945 -1.05935 -3.07195 -0.00021 -3.13985 3.12409 -0.01554 3.13887 -0.00566 0.01365 -3.13087 -1.01244 1.09144 -3.10355 1.09726 -3.08204 -0.99385 -3.12228 -1.01840 1.06980 -3.13268 0.00946 0.00707 -3.13397 -0.00326 3.13823 3.14132 -0.00038 -3.14077 0.00399 0.00027 -3.13815 3.13892 -0.00587 -0.00257 3.13583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.000805 0.000153 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.797101e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7617 1.7549 1.4117 1.4388 1.4239 1.4327 1.3596 1.4482 1.3529 1.3222 1.3203 1.3639 1.5485 1.5325 1.5255 1.5184 1.0993 1.0961 1.0897 1.089 1.0884 1.4016 1.3977 1.532 1.0939 1.0939 1.0945 1.0941 1.0921 1.3928 1.3905 1.0819 1.3896 1.0811 1.3894 1.082 1.0786 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.1004 108.2887 122.1685 109.4832 128.0139 102.4582 102.6778 107.0117 107.0406 111.4252 111.2024 109.4843 110.6088 101.5274 109.0044 109.0309 115.8395 109.9875 110.9095 103.2504 110.5291 107.8904 111.2079 113.9518 109.7776 111.5842 108.441 108.4622 108.7548 110.0418 109.5238 123.8795 118.7925 117.3208 112.2686 108.3297 107.8738 110.2419 111.0813 106.8437 111.4076 111.5721 110.7467 107.8052 107.6707 107.4523 122.2442 116.1055 121.6502 122.1818 118.0178 119.8002 119.0658 120.2481 120.686 118.7499 120.8674 120.3827 110.3478 122.6133 127.0339 119.115 119.8594 121.0254 115.0299 121.6789 123.289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -13.0916 -132.3898 106.5625 28.1092 150.8413 -87.9545 -9.095 107.4817 -129.9893 25.9536 -93.0607 146.9027 174.4108 0.557 -90.4186 29.3433 148.2072 82.2208 -158.0173 -39.1534 -0.5014 178.7345 -173.8958 5.34 -0.4538 179.0189 0.2061 -178.9876 0.1684 -179.2948 68.9576 -50.6189 -170.5896 -47.6014 -167.1779 72.8515 -169.4789 70.9445 -49.0261 -170.069 10.9371 -51.891 129.1152 70.9912 -108.0027 -32.3582 86.1849 -149.0981 -150.2648 -31.7217 92.9954 83.0016 -158.4553 -33.7383 -178.6765 59.3509 -55.9625 -64.9967 173.0307 57.7173 61.2723 -60.7003 -176.0136 -0.0104 -179.8979 178.9971 -0.8904 179.8427 -0.326 0.7829 -179.3858 -58.005 62.5378 -177.817 62.8724 -176.5848 -56.9396 -178.889 -58.3463 61.299 -179.4894 0.5423 0.4046 -179.5637 -0.1876 179.8085 179.9839 -0.0199 -179.9533 0.2289 0.0148 -179.803 179.8479 -0.3356 -0.1483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0442429424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.327212 0.000000 4.513840 6.646521 0.000000 2.936741 6.671561 2.248453 0.000000 4.308052 8.131857 2.898239 2.785511 0.000000 5.587179 8.999320 3.106961 3.681615 1.336667 0.000000 5.663032 10.114334 4.582263 4.008753 2.173739 2.243942 0.000000 3.151771 6.043061 1.391613 1.399677 2.456850 3.248482 4.298561 0.000000 5.042346 7.334706 1.417400 2.304862 3.654250 3.768114 4.800238 2.294122 0.000000 4.308831 7.660492 2.281486 1.412253 3.260421 3.713256 4.008719 2.291234 1.521814 0.000000 3.418935 6.728256 2.368199 2.423124 1.435144 2.427808 3.565093 1.539960 3.475123 3.325997 0.000000 2.736581 4.519313 2.407512 2.392552 3.778895 4.635153 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4.860638 5.770971 5.021530 5.728399 6.379514 6.954909 0.000000 3.953365 1.723866 4.970110 4.991631 6.444072 7.310998 8.421226 4.319221 5.703769 5.999936 5.057245 2.795478 7.054899 8.056982 2.390413 2.384753 1.383687 1.383278 7.223324 0.000000 6.216939 10.106401 4.119761 4.254114 2.066270 1.310765 1.350368 4.200948 4.447362 4.085878 3.450637 5.663785 4.324645 5.245045 6.470487 6.483005 7.813591 7.822968 2.073937 8.401466 0.000000 5.216936 6.843720 2.069109 2.794233 4.621207 4.826575 5.843496 2.809494 1.100262 2.163143 4.211847 3.303793 2.153041 2.763470 4.384033 3.400896 5.285738 4.496153 5.275678 5.321133 5.543702 0.000000 4.875176 8.620365 2.811066 2.078636 2.931322 3.193197 3.139838 2.882933 2.178233 1.097583 3.469660 4.245363 2.650060 3.117967 5.012344 5.134897 6.329992 6.428596 2.892556 6.930977 3.258294 3.047681 0.000000 4.582537 7.868073 3.205573 2.043286 4.267021 4.762111 4.776666 3.150266 2.195104 1.090482 4.296535 4.008632 3.136856 3.202676 4.589440 4.819177 5.726635 5.915312 4.276269 6.295633 5.004087 2.390955 1.775770 0.000000 4.196227 6.682509 2.563975 3.345565 2.062669 2.576632 4.208051 2.165736 3.891994 4.110036 1.089038 2.818454 4.636510 6.069640 3.683138 3.366667 4.746497 4.502272 3.310210 5.080177 3.795418 4.584550 4.266821 5.122951 0.000000 2.739262 6.478434 3.309872 2.784835 2.058339 3.255294 3.917963 2.172921 4.340711 3.956605 1.089141 2.674749 5.389347 6.614384 2.899085 3.783719 4.094130 4.768454 2.684245 4.885954 4.097627 4.974646 4.132373 4.795487 1.763534 0.000000 7.027478 8.581194 2.641896 4.359117 4.780024 4.279788 5.755740 3.990317 2.136354 3.480832 4.793187 4.880716 1.092231 2.152552 6.202443 4.749171 7.174899 5.949115 5.623053 7.055733 4.945814 2.480383 3.680177 4.067274 4.799975 5.831260 0.000000 6.576336 9.204601 2.611266 3.754476 3.621634 2.996101 4.137659 3.655264 2.132671 2.782305 4.112585 4.961192 1.092735 2.166144 6.161345 5.284215 7.356275 6.630358 4.230902 7.546957 3.358209 3.048572 2.468539 3.544395 4.335737 5.134523 1.751935 0.000000 7.474811 9.282447 4.086725 4.729207 6.109659 5.895789 6.616207 5.049172 2.771888 3.469539 6.204041 5.835263 2.176344 1.091319 6.885725 5.908294 7.817155 6.962531 6.526998 7.839974 6.206901 2.568549 3.767764 3.326574 6.575689 7.077109 2.531378 3.081277 0.000000 7.121304 9.927245 4.107243 4.242138 5.282689 5.051915 5.282767 4.842104 2.816299 2.831250 5.736416 5.963014 2.181131 1.091238 6.915995 6.400628 8.052892 7.610195 5.405153 8.349476 5.034717 3.175216 2.641956 2.737182 6.279247 6.562939 3.073829 2.523763 1.761461 0.000000 8.343484 10.537041 4.556828 5.429860 6.032967 5.469299 6.180426 5.646561 3.462209 4.104784 6.457189 6.719186 2.164492 1.089060 7.870974 6.852136 8.937603 8.044704 6.417559 9.003632 5.566921 3.748869 3.946201 4.247285 6.736990 7.428164 2.475466 2.519605 1.757050 1.753241 0.000000 4.868305 4.824720 2.337217 3.814513 4.714222 5.042007 6.705496 2.690605 3.244825 4.239577 3.598195 2.134967 4.198478 5.426602 3.359647 1.080667 3.839980 2.128064 5.829477 3.359937 6.232138 3.060688 5.026564 4.872056 3.336297 4.190150 3.929524 4.680588 5.375770 5.991331 6.190485 0.000000 2.768193 2.836820 5.794831 4.960652 6.490497 7.625708 8.203313 4.711082 6.430207 6.203262 5.229586 3.402608 7.910262 8.815235 2.143257 3.839954 1.080617 3.384794 6.917122 2.145796 8.517979 6.203503 7.037068 6.375548 5.569101 4.670428 8.180952 8.274497 8.688657 8.848682 9.842854 4.920584 0.000000 5.575998 2.851733 4.710112 5.619272 6.807038 7.324617 8.875854 4.662818 5.459950 6.274039 5.483089 3.403997 6.511220 7.564769 3.847182 2.144625 3.384720 1.080714 7.843040 2.145152 8.533500 4.973683 7.195102 6.676088 5.195273 5.696915 6.187663 7.098876 7.280973 8.121856 8.360114 2.453404 4.280498 0.000000 3.733328 8.639029 4.389593 3.014888 2.130571 3.215416 2.136739 3.490266 4.760155 3.688286 2.818960 4.566964 5.531360 6.351009 4.698124 5.845464 6.018726 6.960496 1.078977 7.023467 3.132561 5.594956 3.284522 4.322268 3.773135 2.625226 6.340719 5.043461 7.003477 5.896398 7.096822 6.133810 6.410241 7.928578 0.000000 7.284993 11.042265 4.835063 5.189833 3.105739 2.090399 2.141786 5.125303 5.045375 4.822109 4.438765 6.599963 4.604920 5.395267 7.483649 7.315602 8.817468 8.672453 3.115072 9.337996 1.078854 6.141488 3.922004 5.692172 4.653004 5.137716 5.149792 3.538963 6.432447 5.216597 5.506730 6.949737 9.554187 9.315034 4.144920 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4726483 0.1572975 0.1352207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.382389 0.000000 4.592081 6.696374 0.000000 3.035115 6.727132 2.279583 0.000000 4.329979 8.214590 2.924815 2.811637 0.000000 5.642565 9.107742 3.166458 3.746791 1.359579 0.000000 5.705391 10.205489 4.613389 4.024518 2.194482 2.265886 0.000000 3.203207 6.089625 1.411662 1.423918 2.478907 3.307396 4.329122 0.000000 5.154348 7.398422 1.438754 2.319881 3.670991 3.821109 4.800700 2.322069 0.000000 4.445428 7.756973 2.296617 1.432724 3.229184 3.711755 3.948234 2.315300 1.525522 0.000000 3.432622 6.801914 2.381566 2.453634 1.448175 2.458090 3.599152 1.548507 3.494618 3.322184 0.000000 2.775408 4.558238 2.433484 2.414913 3.812765 4.703134 5.753361 1.532499 3.309672 3.485765 2.533182 0.000000 6.583095 8.696586 2.407981 3.667562 4.251330 3.897805 5.004688 3.594710 1.518407 2.579140 4.421351 4.685159 0.000000 7.489254 9.672968 3.782714 4.491697 5.424787 5.093599 5.730008 4.796480 2.532945 3.144630 5.729581 5.832058 1.532049 0.000000 1.761735 4.011489 3.754875 3.000844 4.506999 5.619135 6.309612 2.589913 4.485615 4.308659 3.244865 1.401571 5.936446 6.968782 0.000000 4.044818 4.013600 2.733516 3.544391 4.785784 5.415018 6.806431 2.522965 3.621261 4.291424 3.502147 1.397680 4.811902 5.989975 2.390840 0.000000 2.683820 2.717260 4.863036 4.321492 5.841867 6.914837 7.690583 3.868032 5.581395 5.556015 4.510615 2.439842 7.022207 8.026471 1.392769 2.774529 0.000000 4.542085 2.727242 4.117157 4.720704 6.061408 6.747065 8.106947 3.824034 4.906397 5.543335 4.701144 2.440713 6.089958 7.183287 2.782426 1.390468 2.418963 0.000000 4.409574 8.973668 3.915680 3.050791 1.352872 2.214874 1.320330 3.304865 4.305880 3.398869 2.518059 4.613243 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4.173947 6.407940 4.939694 2.416738 1.788067 0.000000 4.212530 6.772648 2.542774 3.364610 2.069001 2.579094 4.237794 2.160569 3.883239 4.082852 1.088966 2.845895 4.617643 6.060556 3.703742 3.428688 4.786745 4.574338 3.337705 5.136682 3.813689 4.567868 4.156438 5.108896 0.000000 2.725067 6.551716 3.323117 2.818475 2.068832 3.277763 3.959057 2.176608 4.363738 3.967075 1.088383 2.689932 5.420621 6.658735 2.903501 3.828472 4.118735 4.823242 2.718680 4.926580 4.131840 4.971117 4.075042 4.812372 1.778374 0.000000 7.108587 8.571058 2.630952 4.378998 4.827545 4.369482 5.819727 4.000907 2.132360 3.490168 4.810316 4.879905 1.093923 2.168766 6.224142 4.699912 7.182841 5.895142 5.662333 7.027687 5.041390 2.484549 3.701824 4.078706 4.774633 5.846263 0.000000 6.682085 9.234310 2.596882 3.802029 3.654710 3.047186 4.196993 3.676897 2.126467 2.790662 4.122879 4.980091 1.093931 2.179339 6.209181 5.261646 7.395857 6.610605 4.272215 7.552863 3.428322 3.052555 2.484917 3.542160 4.289152 5.154019 1.756945 0.000000 7.630498 9.353474 4.118683 4.761981 6.139506 5.953328 6.615987 5.095387 2.789329 3.503471 6.239944 5.892104 2.183881 1.094544 6.982955 5.911942 7.908824 6.970814 6.525834 7.889210 6.243165 2.615245 3.846757 3.359904 6.576959 7.119438 2.544469 3.092889 0.000000 7.295959 10.023064 4.130162 4.294675 5.290015 5.066571 5.254713 4.890915 2.826610 2.864032 5.760625 6.027948 2.185591 1.094095 7.028939 6.414793 8.163886 7.635648 5.389554 8.417582 5.027026 3.210500 2.734483 2.753822 6.259461 6.602706 3.085861 2.530949 1.768457 0.000000 8.499273 10.593032 4.576780 5.486611 6.070894 5.520177 6.211820 5.694207 3.479532 4.142589 6.490035 6.769860 2.173764 1.092102 7.960976 6.847488 9.018582 8.040954 6.445392 9.039370 5.614964 3.791736 4.030158 4.275064 6.719151 7.470732 2.496160 2.535901 1.765333 1.762509 0.000000 4.904719 4.871448 2.301794 3.781305 4.755153 5.117624 6.736386 2.672318 3.195993 4.204357 3.636139 2.131808 4.133131 5.373712 3.367420 1.081881 3.856382 2.144549 5.848066 3.375449 6.292543 2.984736 4.955786 4.861234 3.393936 4.226321 3.837429 4.610978 5.323049 5.943043 6.130200 0.000000 2.788939 2.859525 5.839496 5.019445 6.528816 7.690433 8.261044 4.738770 6.505775 6.313160 5.256547 3.415824 7.977725 8.926578 2.150684 3.855581 1.081059 3.399594 6.959181 2.152392 8.586381 6.250522 7.105347 6.540009 5.603750 4.690305 8.199862 8.328112 8.800464 8.984104 9.944438 4.937422 0.000000 5.623740 2.871287 4.717567 5.625532 6.878542 7.425287 8.943807 4.678822 5.460408 6.298067 5.548138 3.419805 6.482088 7.550092 3.864378 2.155861 3.398422 1.081957 7.899078 2.149792 8.625340 4.945497 7.183292 6.735555 5.282417 5.762629 6.116573 7.064677 7.263179 8.123337 8.329595 2.483260 4.292585 0.000000 3.736934 8.699491 4.381444 2.972002 2.136943 3.239991 2.149896 3.474568 4.719330 3.600225 2.837185 4.564042 5.532020 6.338138 4.705331 5.855476 6.042048 6.984992 1.078589 7.048211 3.154748 5.519826 3.163524 4.191478 3.805827 2.668374 6.345961 5.065149 6.969892 5.863922 7.102869 6.122794 6.440948 7.958707 0.000000 7.347255 11.154541 4.897961 5.247455 3.131616 2.100491 2.154285 5.185636 5.094075 4.807266 4.475840 6.669865 4.688634 5.444402 7.549796 7.398622 8.892502 8.761703 3.137219 9.418650 1.079325 6.191631 3.851320 5.634564 4.669942 5.170384 5.274727 3.628864 6.483808 5.213344 5.570397 7.021210 9.626263 9.415403 4.167469 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4648035 0.1552275 0.1321859 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= 581 580 580 581 581 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 1999.7612787552 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439078201 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2002.3106197373 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442142982 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2002.7566114596 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442347406 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2001.9276227495 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441660760 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2002.6023035726 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442076755 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2002.5980644897 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441713714 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2002.6154059629 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441825607 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2002.6135036400 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441889413 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2002.5939011734 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441899680 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2002.6151568649 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441949811 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2002.6541351017 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442017334 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2002.6715586293 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442040854 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2002.6882670714 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442067500 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= 568 RedAO= T EigKep= 2.37D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.19D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.40906629618 -1777.59239632686 -0.183330030678 -1777.87508157951 -0.282685252658 -1777.89510842053 -0.020026841016 -1777.91207069020 -0.016962269669 -1777.91274510179 -0.000674411591 -1777.91283882848 -0.000093726690 -1777.91284786598 -0.000009037498 -1777.91284847951 -0.000000613538 -1777.91284856352 -0.000000084009 -1777.91284856940 -0.000000005878 -1777.91284857108 -0.000000001673 -1777.91284857118 -0.000000000108 -1777.91284857124 -0.000000000056 -1777.91284857129 -0.000000000050 -1777.91284857118 0.000000000111 -1777.91284857 16 1.772925398010e+03 -8.225027509686e+03 2.654390181038e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. -4.61646707e-01 9.54452378e-01 1.22367030e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001167806 0.004228472 0.014206340 0.010701396 -0.009570486 -0.002925181 -0.000247152 0.005954017 -0.013399561 0.000938805 -0.003099662 0.014559033 0.010054686 -0.006694372 0.001776006 -0.002349888 0.002980707 -0.018677904 -0.008946036 0.006306658 0.010915999 0.012318670 0.000846475 -0.003497753 -0.008598455 -0.004827055 -0.000246388 -0.012005439 -0.001283735 0.002581293 0.008329651 0.001259269 -0.001659875 -0.000220250 -0.000073114 -0.000852264 -0.000884719 0.001993634 -0.002563013 -0.003859328 -0.001049668 0.000687524 0.001012786 -0.001663012 -0.004084318 -0.002808599 0.000722569 -0.004836907 0.003344507 -0.001928118 0.003540872 -0.000737412 -0.001067938 -0.005353691 0.008513971 -0.006112584 0.013746397 -0.004474721 0.004195605 0.001489425 -0.013584642 0.010798784 -0.004185530 0.001549507 -0.000139795 0.000169314 0.001622744 0.001193003 -0.000569251 0.000707310 -0.000509227 0.000431926 -0.001371930 -0.000953223 -0.001218203 -0.000750986 -0.001046956 0.000771877 0.001470095 -0.000278486 -0.001126577 0.001311664 0.000735419 0.000702488 0.000336558 -0.002269345 -0.000445522 0.000151659 0.000359231 0.002097944 -0.001634241 0.000926375 -0.001260175 -0.001668556 0.001200890 0.000410907 0.000360410 -0.000161779 0.000360819 0.000572273 -0.000685737 -0.000815189 0.000075575 -0.000606641 -0.000470420 -0.000397720 0.000319823 -0.000260440 0.018677904 0.005227646 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.91698694044 -1777.91698896339 -0.000002022949 -1777.91698896334 0.000000000048 -1777.91698898911 -0.000000025767 -1777.91698899075 -0.000000001641 -1777.91698899125 -0.000000000497 -1777.91698899126 -0.000000000014 -1777.91698899117 0.000000000092 -1777.91698899109 0.000000000081 -1777.91698899 9 1.772271233295e+03 -8.190244796817e+03 2.637412514209e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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) PT100164.300S Tue Aug 31 21:39:24 2021 -4.07070699e-01 1.00294116e+00 1.25807834e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.916989 5.119E-9 7.633E-6 5.7064517,-6.6869206,0.980469,7.2430728,4.6364876,-1.5842922 C01 [X(C14H15Cl2N3O2)] -0.2691352 -0.8588942 -0.6142411 -0.000002575 0.000005678 0.000013333 0.000005876 -0.000007889 -0.000003335 0.000017386 -0.000001845 0.000012449 0.000001660 -0.000003881 0.000011890 0.000012195 -0.000019033 0.000015285 -0.000006716 0.000009516 -0.000016027 -0.000009396 0.000008308 0.000017649 -0.000025520 -0.000000243 -0.000032161 0.000000951 0.000002453 0.000005894 0.000006805 -0.000004366 -0.000011512 -0.000008518 0.000004329 0.000003582 0.000001456 0.000006380 0.000014045 0.000000030 -0.000000640 0.000000030 0.000010482 0.000003243 -0.000001066 -0.000009334 0.000002918 -0.000009965 -0.000003767 -0.000002110 -0.000004597 0.000010586 -0.000009841 0.000005562 -0.000004062 0.000002529 -0.000009646 0.000011051 -0.000006370 -0.000003419 0.000003959 -0.000002930 0.000003167 -0.000000479 -0.000000473 -0.000010216 -0.000002675 -0.000002649 -0.000003299 -0.000003496 0.000002340 0.000005131 -0.000005416 0.000001233 0.000004417 0.000010164 0.000001368 -0.000001149 0.000006956 0.000004492 -0.000001459 0.000000342 -0.000000094 -0.000002078 0.000000019 0.000004265 -0.000001664 -0.000001853 -0.000002878 -0.000001126 -0.000003370 0.000000078 0.000003147 -0.000003513 0.000003525 -0.000002517 -0.000002185 0.000000956 -0.000003997 -0.000002176 0.000000137 0.000000275 -0.000002305 -0.000000437 -0.000001798 -0.000002299 0.000000704 0.000003845 -0.000000261 0.000001226 0.000001329 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-305 PAULAPLA Optimization etaconazole_RS CONF36 gas EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RS CONF36 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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/etaconazole_RS/gas/CONF36/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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7617 1.7549 1.4117 1.4388 1.4239 1.4327 1.3596 1.4482 1.3529 1.3222 1.3203 1.3639 1.5485 1.5325 1.5255 1.5184 1.0993 1.0961 1.0897 1.089 1.0884 1.4016 1.3977 1.532 1.0939 1.0939 1.0945 1.0941 1.0921 1.3928 1.3905 1.0819 1.3896 1.0811 1.3894 1.082 1.0786 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.1004 108.2887 122.1685 109.4832 128.0139 102.4582 102.6778 107.0117 107.0406 111.4252 111.2024 109.4843 110.6088 101.5274 109.0044 109.0309 115.8395 109.9875 110.9095 103.2504 110.5291 107.8904 111.2079 113.9518 109.7776 111.5842 108.441 108.4622 108.7548 110.0418 109.5238 123.8795 118.7925 117.3208 112.2686 108.3297 107.8738 110.2419 111.0813 106.8437 111.4076 111.5721 110.7467 107.8052 107.6707 107.4523 122.2442 116.1055 121.6502 122.1818 118.0178 119.8002 119.0658 120.2481 120.686 118.7499 120.8674 120.3827 110.3478 122.6133 127.0339 119.115 119.8594 121.0254 115.0299 121.6789 123.289 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 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 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-169.4789 70.9445 -49.0261 -170.069 10.9371 -51.891 129.1152 70.9912 -108.0027 -32.3582 86.1849 -149.0981 -150.2648 -31.7217 92.9954 83.0016 -158.4553 -33.7383 -178.6765 59.3509 -55.9625 -64.9967 173.0307 57.7173 61.2723 -60.7003 -176.0136 -0.0104 -179.8979 178.9971 -0.8904 179.8427 -0.326 0.7829 -179.3858 -58.005 62.5378 -177.817 62.8724 -176.5848 -56.9396 -178.889 -58.3463 61.299 -179.4894 0.5423 0.4046 -179.5637 -0.1876 179.8085 179.9839 -0.0199 -179.9533 0.2289 0.0148 -179.803 179.8479 -0.3356 -0.1483 179.6682 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00176 0.00241 0.00347 0.00360 0.00418 0.00765 0.00892 0.00968 0.01339 0.01744 0.01794 0.02127 0.02283 0.02433 0.02529 0.02720 0.03035 0.03545 0.03674 0.03686 0.03836 0.03918 0.04272 0.04355 0.04580 0.04590 0.04783 0.05160 0.05214 0.05796 0.05909 0.06912 0.07188 0.07241 0.08286 0.09101 0.09533 0.09971 0.10438 0.10821 0.11114 0.11319 0.11593 0.11674 0.11813 0.12154 0.12243 0.13317 0.13975 0.15240 0.15839 0.16095 0.16154 0.17356 0.18381 0.19181 0.19674 0.20346 0.21407 0.21571 0.22007 0.23295 0.24189 0.24630 0.24833 0.25581 0.25856 0.26210 0.28636 0.28830 0.30022 0.30342 0.31353 0.31542 0.32771 0.32871 0.33082 0.33245 0.33455 0.33826 0.34247 0.34318 0.34437 0.34906 0.35203 0.36028 0.36264 0.36468 0.36726 0.37010 0.37148 0.37888 0.39321 0.41173 0.42673 0.45180 0.45778 0.46354 0.50313 0.50848 0.52407 0.60018 Angle between quadratic step and forces= 67.83 degrees. 1 2 0.00012298 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.32920 3.31627 2.66765 2.71885 2.69082 2.70746 2.56923 2.73665 2.55656 2.49860 2.49506 2.57731 2.92625 2.89600 2.88282 2.86937 2.07729 2.07129 2.05927 2.05785 2.05674 2.64859 2.64123 2.89515 2.06722 2.06723 2.06839 2.06754 2.06377 2.63195 2.62760 2.04446 2.62588 2.04291 2.62554 2.04460 2.03824 2.03963 1.90416 1.88999 2.13224 1.91084 2.23426 1.78823 1.79207 1.86771 1.86821 1.94474 1.94085 1.91086 1.93049 1.77199 1.90249 1.90295 2.02178 1.91964 1.93574 1.80206 1.92910 1.88304 1.94094 1.98883 1.91598 1.94751 1.89265 1.89302 1.89813 1.92059 1.91155 2.16210 2.07332 2.04763 1.95946 1.89071 1.88275 1.92408 1.93873 1.86477 1.94443 1.94730 1.93290 1.88156 1.87921 1.87540 2.13356 2.02642 2.12320 2.13247 2.05980 2.09091 2.07809 2.09873 2.10637 2.07258 2.10953 2.10107 1.92593 2.14001 2.21716 2.07895 2.09194 2.11229 2.00765 2.12370 2.15180 -0.22849 -2.31064 1.85987 0.49060 2.63268 -1.53509 -0.15874 1.87591 -2.26874 0.45298 -1.62422 2.56394 3.04404 0.00972 -1.57810 0.51214 2.58670 1.43502 -2.75792 -0.68336 -0.00875 3.11951 -3.03505 0.09320 -0.00792 3.12447 0.00360 -3.12392 0.00294 -3.12929 1.20354 -0.88347 -2.97735 -0.83080 -2.91781 1.27150 -2.95797 1.23822 -0.85567 -2.96826 0.19089 -0.90567 2.25348 1.23903 -1.88500 -0.56476 1.50421 -2.60225 -2.62262 -0.55365 1.62308 1.44865 -2.76557 -0.58884 -3.11849 1.03587 -0.97673 -1.13441 3.01995 1.00736 1.06940 -1.05942 -3.07202 -0.00018 -3.13981 3.12409 -0.01554 3.13885 -0.00569 0.01366 -3.13087 -1.01238 1.09149 -3.10349 1.09733 -3.08199 -0.99378 -3.12220 -1.01833 1.06987 -3.13268 0.00946 0.00706 -3.13398 -0.00328 3.13825 3.14131 -0.00035 -3.14078 0.00400 0.00026 -3.13815 3.13894 -0.00586 -0.00259 3.13580 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00004 -0.00011 0.00002 0.00005 -0.00000 0.00006 -0.00001 -0.00001 -0.00000 0.00003 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00004 0.00000 0.00001 0.00001 -0.00000 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00003 -0.00001 0.00005 -0.00001 -0.00002 0.00003 0.00005 0.00000 -0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00007 -0.00002 0.00004 0.00000 0.00003 0.00003 -0.00009 0.00004 -0.00003 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00013 0.00013 0.00010 -0.00010 -0.00008 -0.00013 -0.00009 -0.00004 -0.00009 0.00003 -0.00001 0.00006 0.00004 -0.00002 0.00011 0.00016 0.00007 0.00018 0.00023 0.00015 0.00002 0.00001 -0.00005 -0.00005 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00005 -0.00011 -0.00003 -0.00009 -0.00015 -0.00007 -0.00002 -0.00007 0.00000 0.00003 -0.00003 0.00004 -0.00002 -0.00003 -0.00009 0.00005 0.00007 0.00001 0.00005 0.00007 0.00001 0.00006 0.00008 0.00002 0.00005 0.00008 0.00007 0.00006 0.00009 0.00008 0.00008 0.00010 0.00010 -0.00005 -0.00006 0.00001 -0.00001 0.00004 0.00005 -0.00001 -0.00000 -0.00008 -0.00007 -0.00007 -0.00010 -0.00009 -0.00009 -0.00011 -0.00009 -0.00010 0.00000 -0.00000 0.00002 0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00007 0.00004 -0.00011 0.00002 0.00005 -0.00000 0.00006 -0.00001 -0.00001 -0.00000 0.00003 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00004 0.00000 0.00001 0.00001 -0.00000 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00003 -0.00001 0.00005 -0.00001 -0.00002 0.00003 0.00005 0.00000 -0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00007 -0.00002 0.00004 0.00000 0.00003 0.00003 -0.00009 0.00004 -0.00003 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00013 0.00013 0.00010 -0.00010 -0.00008 -0.00013 -0.00009 -0.00004 -0.00009 0.00003 -0.00001 0.00006 0.00004 -0.00002 0.00011 0.00016 0.00007 0.00018 0.00023 0.00015 0.00002 0.00001 -0.00005 -0.00005 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00005 -0.00011 -0.00003 -0.00009 -0.00015 -0.00007 -0.00002 -0.00007 0.00000 0.00003 -0.00003 0.00004 -0.00002 -0.00003 -0.00009 0.00005 0.00007 0.00001 0.00005 0.00007 0.00001 0.00006 0.00008 0.00002 0.00005 0.00008 0.00007 0.00006 0.00009 0.00008 0.00008 0.00010 0.00010 -0.00005 -0.00006 0.00001 -0.00001 0.00004 0.00005 -0.00001 -0.00000 -0.00008 -0.00007 -0.00007 -0.00010 -0.00009 -0.00009 -0.00011 -0.00009 -0.00010 0.00000 -0.00000 0.00002 0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 3.32927 3.31630 2.66755 2.71887 2.69087 2.70745 2.56929 2.73664 2.55655 2.49860 2.49509 2.57734 2.92629 2.89601 2.88281 2.86938 2.07730 2.07131 2.05928 2.05786 2.05676 2.64857 2.64126 2.89514 2.06722 2.06724 2.06840 2.06755 2.06379 2.63199 2.62760 2.04447 2.62589 2.04290 2.62558 2.04461 2.03824 2.03963 1.90419 1.88996 2.13221 1.91084 2.23431 1.78822 1.79205 1.86773 1.86826 1.94474 1.94081 1.91083 1.93048 1.77199 1.90247 1.90295 2.02180 1.91966 1.93571 1.80207 1.92910 1.88306 1.94097 1.98885 1.91591 1.94750 1.89269 1.89303 1.89816 1.92063 1.91146 2.16214 2.07329 2.04763 1.95945 1.89070 1.88277 1.92407 1.93875 1.86477 1.94445 1.94733 1.93289 1.88154 1.87920 1.87538 2.13355 2.02642 2.12321 2.13248 2.05981 2.09090 2.07808 2.09871 2.10639 2.07258 2.10952 2.10108 1.92595 2.14004 2.21711 2.07896 2.09193 2.11229 2.00767 2.12370 2.15178 -0.22837 -2.31051 1.85997 0.49050 2.63259 -1.53522 -0.15883 1.87587 -2.26883 0.45300 -1.62422 2.56400 3.04409 0.00970 -1.57799 0.51230 2.58678 1.43521 -2.75769 -0.68321 -0.00874 3.11951 -3.03510 0.09315 -0.00790 3.12448 0.00359 -3.12392 0.00293 -3.12929 1.20349 -0.88357 -2.97738 -0.83089 -2.91795 1.27143 -2.95798 1.23814 -0.85567 -2.96824 0.19086 -0.90563 2.25347 1.23899 -1.88509 -0.56471 1.50428 -2.60225 -2.62257 -0.55358 1.62309 1.44871 -2.76549 -0.58883 -3.11844 1.03594 -0.97666 -1.13435 3.02004 1.00744 1.06948 -1.05932 -3.07192 -0.00023 -3.13987 3.12410 -0.01555 3.13888 -0.00564 0.01365 -3.13088 -1.01246 1.09142 -3.10356 1.09723 -3.08207 -0.99388 -3.12231 -1.01843 1.06977 -3.13268 0.00946 0.00708 -3.13397 -0.00325 3.13824 3.14133 -0.00037 -3.14077 0.00399 0.00027 -3.13815 3.13891 -0.00588 -0.00258 3.13582 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.000633 0.000123 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.193437e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7617 1.7549 1.4117 1.4388 1.4239 1.4327 1.3596 1.4482 1.3529 1.3222 1.3203 1.3639 1.5485 1.5325 1.5255 1.5184 1.0993 1.0961 1.0897 1.089 1.0884 1.4016 1.3977 1.532 1.0939 1.0939 1.0945 1.0941 1.0921 1.3928 1.3905 1.0819 1.3896 1.0811 1.3894 1.082 1.0786 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.1004 108.2887 122.1685 109.4832 128.0139 102.4582 102.6778 107.0117 107.0406 111.4252 111.2024 109.4843 110.6088 101.5274 109.0044 109.0309 115.8395 109.9875 110.9095 103.2504 110.5291 107.8904 111.2079 113.9518 109.7776 111.5842 108.441 108.4622 108.7548 110.0418 109.5238 123.8795 118.7925 117.3208 112.2686 108.3297 107.8738 110.2419 111.0813 106.8437 111.4076 111.5721 110.7467 107.8052 107.6707 107.4523 122.2442 116.1055 121.6502 122.1818 118.0178 119.8002 119.0658 120.2481 120.686 118.7499 120.8674 120.3827 110.3478 122.6133 127.0339 119.115 119.8594 121.0254 115.0299 121.6789 123.289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -13.0916 -132.3898 106.5625 28.1092 150.8413 -87.9545 -9.095 107.4817 -129.9893 25.9536 -93.0607 146.9027 174.4108 0.557 -90.4186 29.3433 148.2072 82.2208 -158.0173 -39.1534 -0.5014 178.7345 -173.8958 5.34 -0.4538 179.0189 0.2061 -178.9876 0.1684 -179.2948 68.9576 -50.6189 -170.5896 -47.6014 -167.1779 72.8515 -169.4789 70.9445 -49.0261 -170.069 10.9371 -51.891 129.1152 70.9912 -108.0027 -32.3582 86.1849 -149.0981 -150.2648 -31.7217 92.9954 83.0016 -158.4553 -33.7383 -178.6765 59.3509 -55.9625 -64.9967 173.0307 57.7173 61.2723 -60.7003 -176.0136 -0.0104 -179.8979 178.9971 -0.8904 179.8427 -0.326 0.7829 -179.3858 -58.005 62.5378 -177.817 62.8724 -176.5848 -56.9396 -178.889 -58.3463 61.299 -179.4894 0.5423 0.4046 -179.5637 -0.1876 179.8085 179.9839 -0.0199 -179.9533 0.2289 0.0148 -179.803 179.8479 -0.3356 -0.1483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2002.6882670714 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442067500 0.000000 5.382389 0.000000 4.592081 6.696374 0.000000 3.035115 6.727132 2.279583 0.000000 4.329979 8.214590 2.924815 2.811637 0.000000 5.642565 9.107742 3.166458 3.746791 1.359579 0.000000 5.705391 10.205489 4.613389 4.024518 2.194482 2.265886 0.000000 3.203207 6.089625 1.411662 1.423918 2.478907 3.307396 4.329122 0.000000 5.154348 7.398422 1.438754 2.319881 3.670991 3.821109 4.800700 2.322069 0.000000 4.445428 7.756973 2.296617 1.432724 3.229184 3.711755 3.948234 2.315300 1.525522 0.000000 3.432622 6.801914 2.381566 2.453634 1.448175 2.458090 3.599152 1.548507 3.494618 3.322184 0.000000 2.775408 4.558238 2.433484 2.414913 3.812765 4.703134 5.753361 1.532499 3.309672 3.485765 2.533182 0.000000 6.583095 8.696586 2.407981 3.667562 4.251330 3.897805 5.004688 3.594710 1.518407 2.579140 4.421351 4.685159 0.000000 7.489254 9.672968 3.782714 4.491697 5.424787 5.093599 5.730008 4.796480 2.532945 3.144630 5.729581 5.832058 1.532049 0.000000 1.761735 4.011489 3.754875 3.000844 4.506999 5.619135 6.309612 2.589913 4.485615 4.308659 3.244865 1.401571 5.936446 6.968782 0.000000 4.044818 4.013600 2.733516 3.544391 4.785784 5.415018 6.806431 2.522965 3.621261 4.291424 3.502147 1.397680 4.811902 5.989975 2.390840 0.000000 2.683820 2.717260 4.863036 4.321492 5.841867 6.914837 7.690583 3.868032 5.581395 5.556015 4.510615 2.439842 7.022207 8.026471 1.392769 2.774529 0.000000 4.542085 2.727242 4.117157 4.720704 6.061408 6.747065 8.106947 3.824034 4.906397 5.543335 4.701144 2.440713 6.089958 7.183287 2.782426 1.390468 2.418963 0.000000 4.409574 8.973668 3.915680 3.050791 1.352872 2.214874 1.320330 3.304865 4.305880 3.398869 2.518059 4.613243 4.888637 5.782795 5.048494 5.765482 6.419523 7.003264 0.000000 3.987925 1.754892 4.991984 5.017663 6.494239 7.388660 8.478896 4.334794 5.740417 6.064482 5.098967 2.803378 7.072535 8.105830 2.398144 2.392110 1.389556 1.389377 7.267416 0.000000 6.274436 10.213511 4.172408 4.304041 2.091000 1.322205 1.363855 4.253659 4.482244 4.060266 3.486571 5.726281 4.390179 5.281515 6.531094 6.557847 7.883789 7.905106 2.096135 8.476453 0.000000 5.297969 6.879843 2.076005 2.762667 4.621606 4.876140 5.827156 2.804280 1.099256 2.163790 4.210764 3.311073 2.169175 2.805633 4.421082 3.371064 5.320939 4.477924 5.242323 5.329553 5.573443 0.000000 4.966625 8.678287 2.778835 2.086984 2.820543 3.105945 3.027534 2.855717 2.176783 1.096080 3.391688 4.246942 2.685568 3.200047 5.055471 5.112472 6.378890 6.424888 2.770209 6.953825 3.164654 3.058569 0.000000 4.754386 8.015620 3.236562 2.049246 4.220558 4.741678 4.663438 3.186786 2.205550 1.089716 4.297936 4.089814 3.149123 3.228967 4.722892 4.868488 5.869387 5.989731 4.173947 6.407940 4.939694 2.416738 1.788067 0.000000 4.212530 6.772648 2.542774 3.364610 2.069001 2.579094 4.237794 2.160569 3.883239 4.082852 1.088966 2.845895 4.617643 6.060556 3.703742 3.428688 4.786745 4.574338 3.337705 5.136682 3.813689 4.567868 4.156438 5.108896 0.000000 2.725067 6.551716 3.323117 2.818475 2.068832 3.277763 3.959057 2.176608 4.363738 3.967075 1.088383 2.689932 5.420621 6.658735 2.903501 3.828472 4.118735 4.823242 2.718680 4.926580 4.131840 4.971117 4.075042 4.812372 1.778374 0.000000 7.108587 8.571058 2.630952 4.378998 4.827545 4.369482 5.819727 4.000907 2.132360 3.490168 4.810316 4.879905 1.093923 2.168766 6.224142 4.699912 7.182841 5.895142 5.662333 7.027687 5.041390 2.484549 3.701824 4.078706 4.774633 5.846263 0.000000 6.682085 9.234310 2.596882 3.802029 3.654710 3.047186 4.196993 3.676897 2.126467 2.790662 4.122879 4.980091 1.093931 2.179339 6.209181 5.261646 7.395857 6.610605 4.272215 7.552863 3.428322 3.052555 2.484917 3.542160 4.289152 5.154019 1.756945 0.000000 7.630498 9.353474 4.118683 4.761981 6.139506 5.953328 6.615987 5.095387 2.789329 3.503471 6.239944 5.892104 2.183881 1.094544 6.982955 5.911942 7.908824 6.970814 6.525834 7.889210 6.243165 2.615245 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3.415824 7.977725 8.926578 2.150684 3.855581 1.081059 3.399594 6.959181 2.152392 8.586381 6.250522 7.105347 6.540009 5.603750 4.690305 8.199862 8.328112 8.800464 8.984104 9.944438 4.937422 0.000000 5.623740 2.871287 4.717567 5.625532 6.878542 7.425287 8.943807 4.678822 5.460408 6.298067 5.548138 3.419805 6.482088 7.550092 3.864378 2.155861 3.398422 1.081957 7.899078 2.149792 8.625340 4.945497 7.183292 6.735555 5.282417 5.762629 6.116573 7.064677 7.263179 8.123337 8.329595 2.483260 4.292585 0.000000 3.736934 8.699491 4.381444 2.972002 2.136943 3.239991 2.149896 3.474568 4.719330 3.600225 2.837185 4.564042 5.532020 6.338138 4.705331 5.855476 6.042048 6.984992 1.078589 7.048211 3.154748 5.519826 3.163524 4.191478 3.805827 2.668374 6.345961 5.065149 6.969892 5.863922 7.102869 6.122794 6.440948 7.958707 0.000000 7.347255 11.154541 4.897961 5.247455 3.131616 2.100491 2.154285 5.185636 5.094075 4.807266 4.475840 6.669865 4.688634 5.444402 7.549796 7.398622 8.892502 8.761703 3.137219 9.418650 1.079325 6.191631 3.851320 5.634564 4.669942 5.170384 5.274727 3.628864 6.483808 5.213344 5.570397 7.021210 9.626263 9.415403 4.167469 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4648035 0.1552275 0.1321859 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= 568 RedAO= T EigKep= 2.37D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.19D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91698899108 -1777.91698899 1 1.772271232551e+03 -8.190244796620e+03 2.637412514757e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11128 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= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.10% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.49D+02 5.80D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 5.29D+01 1.10D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 4.63D-01 5.81D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.59D-03 3.55D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 8.09D-06 2.71D-04. 101 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.45D-08 1.19D-05. 46 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.10D-11 3.02D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.99D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 7.70D-15 Solved reduced A of dimension 690 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.116 -4.801 196.324 5.731 -21.887 159.949 374.733 -9.557 302.415 7.997 -58.284 268.111 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT86152S Tue Aug 31 22:39:20 2021 -4.07070020e-01 1.00294109e+00 1.25808308e-01 2.81115768e+02 -4.80081382e+00 1.96324311e+02 5.73068072e+00 -2.18870037e+01 1.59948660e+02 -4.7497 -1.9091 -0.0024 -0.0018 -0.0007 3.3073 22.0879 29.3281 41.6359 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0656 29.3211 41.6337 58.8697 70.6286 95.0558 110.0960 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-0.000002564 0.000005685 0.000013340 0.000005882 -0.000007894 -0.000003340 0.000017381 -0.000001844 0.000012436 0.000001646 -0.000003872 0.000011863 0.000012195 -0.000019031 0.000015289 -0.000006723 0.000009524 -0.000016025 -0.000009396 0.000008308 0.000017646 -0.000025493 -0.000000251 -0.000032074 0.000000941 0.000002439 0.000005880 0.000006821 -0.000004377 -0.000011504 -0.000008493 0.000004304 0.000003577 0.000001462 0.000006361 0.000014050 0.000000028 -0.000000640 0.000000029 0.000010484 0.000003240 -0.000001067 -0.000009390 0.000002938 -0.000010025 -0.000003779 -0.000002083 -0.000004561 0.000010585 -0.000009842 0.000005544 -0.000004094 0.000002571 -0.000009645 0.000011057 -0.000006371 -0.000003418 0.000004004 -0.000002966 0.000003178 -0.000000480 -0.000000470 -0.000010221 -0.000002675 -0.000002641 -0.000003297 -0.000003502 0.000002341 0.000005129 -0.000005417 0.000001239 0.000004412 0.000010162 0.000001368 -0.000001144 0.000006946 0.000004493 -0.000001468 0.000000342 -0.000000093 -0.000002076 0.000000020 0.000004265 -0.000001664 -0.000001853 -0.000002873 -0.000001125 -0.000003370 0.000000078 0.000003146 -0.000003513 0.000003525 -0.000002517 -0.000002176 0.000000950 -0.000003990 -0.000002172 0.000000134 0.000000275 -0.000002301 -0.000000444 -0.000001806 -0.000002302 0.000000707 0.000003841 -0.000000259 0.000001224 0.000001330 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF36/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction etaconazole_RS CONF36 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 589 A 568 A 568 910 589 85 85 2002.6882670714 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442067500 0.000000 5.382389 0.000000 4.592081 6.696374 0.000000 3.035115 6.727132 2.279583 0.000000 4.329979 8.214590 2.924815 2.811637 0.000000 5.642565 9.107742 3.166458 3.746791 1.359579 0.000000 5.705391 10.205489 4.613389 4.024518 2.194482 2.265886 0.000000 3.203207 6.089625 1.411662 1.423918 2.478907 3.307396 4.329122 0.000000 5.154348 7.398422 1.438754 2.319881 3.670991 3.821109 4.800700 2.322069 0.000000 4.445428 7.756973 2.296617 1.432724 3.229184 3.711755 3.948234 2.315300 1.525522 0.000000 3.432622 6.801914 2.381566 2.453634 1.448175 2.458090 3.599152 1.548507 3.494618 3.322184 0.000000 2.775408 4.558238 2.433484 2.414913 3.812765 4.703134 5.753361 1.532499 3.309672 3.485765 2.533182 0.000000 6.583095 8.696586 2.407981 3.667562 4.251330 3.897805 5.004688 3.594710 1.518407 2.579140 4.421351 4.685159 0.000000 7.489254 9.672968 3.782714 4.491697 5.424787 5.093599 5.730008 4.796480 2.532945 3.144630 5.729581 5.832058 1.532049 0.000000 1.761735 4.011489 3.754875 3.000844 4.506999 5.619135 6.309612 2.589913 4.485615 4.308659 3.244865 1.401571 5.936446 6.968782 0.000000 4.044818 4.013600 2.733516 3.544391 4.785784 5.415018 6.806431 2.522965 3.621261 4.291424 3.502147 1.397680 4.811902 5.989975 2.390840 0.000000 2.683820 2.717260 4.863036 4.321492 5.841867 6.914837 7.690583 3.868032 5.581395 5.556015 4.510615 2.439842 7.022207 8.026471 1.392769 2.774529 0.000000 4.542085 2.727242 4.117157 4.720704 6.061408 6.747065 8.106947 3.824034 4.906397 5.543335 4.701144 2.440713 6.089958 7.183287 2.782426 1.390468 2.418963 0.000000 4.409574 8.973668 3.915680 3.050791 1.352872 2.214874 1.320330 3.304865 4.305880 3.398869 2.518059 4.613243 4.888637 5.782795 5.048494 5.765482 6.419523 7.003264 0.000000 3.987925 1.754892 4.991984 5.017663 6.494239 7.388660 8.478896 4.334794 5.740417 6.064482 5.098967 2.803378 7.072535 8.105830 2.398144 2.392110 1.389556 1.389377 7.267416 0.000000 6.274436 10.213511 4.172408 4.304041 2.091000 1.322205 1.363855 4.253659 4.482244 4.060266 3.486571 5.726281 4.390179 5.281515 6.531094 6.557847 7.883789 7.905106 2.096135 8.476453 0.000000 5.297969 6.879843 2.076005 2.762667 4.621606 4.876140 5.827156 2.804280 1.099256 2.163790 4.210764 3.311073 2.169175 2.805633 4.421082 3.371064 5.320939 4.477924 5.242323 5.329553 5.573443 0.000000 4.966625 8.678287 2.778835 2.086984 2.820543 3.105945 3.027534 2.855717 2.176783 1.096080 3.391688 4.246942 2.685568 3.200047 5.055471 5.112472 6.378890 6.424888 2.770209 6.953825 3.164654 3.058569 0.000000 4.754386 8.015620 3.236562 2.049246 4.220558 4.741678 4.663438 3.186786 2.205550 1.089716 4.297936 4.089814 3.149123 3.228967 4.722892 4.868488 5.869387 5.989731 4.173947 6.407940 4.939694 2.416738 1.788067 0.000000 4.212530 6.772648 2.542774 3.364610 2.069001 2.579094 4.237794 2.160569 3.883239 4.082852 1.088966 2.845895 4.617643 6.060556 3.703742 3.428688 4.786745 4.574338 3.337705 5.136682 3.813689 4.567868 4.156438 5.108896 0.000000 2.725067 6.551716 3.323117 2.818475 2.068832 3.277763 3.959057 2.176608 4.363738 3.967075 1.088383 2.689932 5.420621 6.658735 2.903501 3.828472 4.118735 4.823242 2.718680 4.926580 4.131840 4.971117 4.075042 4.812372 1.778374 0.000000 7.108587 8.571058 2.630952 4.378998 4.827545 4.369482 5.819727 4.000907 2.132360 3.490168 4.810316 4.879905 1.093923 2.168766 6.224142 4.699912 7.182841 5.895142 5.662333 7.027687 5.041390 2.484549 3.701824 4.078706 4.774633 5.846263 0.000000 6.682085 9.234310 2.596882 3.802029 3.654710 3.047186 4.196993 3.676897 2.126467 2.790662 4.122879 4.980091 1.093931 2.179339 6.209181 5.261646 7.395857 6.610605 4.272215 7.552863 3.428322 3.052555 2.484917 3.542160 4.289152 5.154019 1.756945 0.000000 7.630498 9.353474 4.118683 4.761981 6.139506 5.953328 6.615987 5.095387 2.789329 3.503471 6.239944 5.892104 2.183881 1.094544 6.982955 5.911942 7.908824 6.970814 6.525834 7.889210 6.243165 2.615245 3.846757 3.359904 6.576959 7.119438 2.544469 3.092889 0.000000 7.295959 10.023064 4.130162 4.294675 5.290015 5.066571 5.254713 4.890915 2.826610 2.864032 5.760625 6.027948 2.185591 1.094095 7.028939 6.414793 8.163886 7.635648 5.389554 8.417582 5.027026 3.210500 2.734483 2.753822 6.259461 6.602706 3.085861 2.530949 1.768457 0.000000 8.499273 10.593032 4.576780 5.486611 6.070894 5.520177 6.211820 5.694207 3.479532 4.142589 6.490035 6.769860 2.173764 1.092102 7.960976 6.847488 9.018582 8.040954 6.445392 9.039370 5.614964 3.791736 4.030158 4.275064 6.719151 7.470732 2.496160 2.535901 1.765333 1.762509 0.000000 4.904719 4.871448 2.301794 3.781305 4.755153 5.117624 6.736386 2.672318 3.195993 4.204357 3.636139 2.131808 4.133131 5.373712 3.367420 1.081881 3.856382 2.144549 5.848066 3.375449 6.292543 2.984736 4.955786 4.861234 3.393936 4.226321 3.837429 4.610978 5.323049 5.943043 6.130200 0.000000 2.788939 2.859525 5.839496 5.019445 6.528816 7.690433 8.261044 4.738770 6.505775 6.313160 5.256547 3.415824 7.977725 8.926578 2.150684 3.855581 1.081059 3.399594 6.959181 2.152392 8.586381 6.250522 7.105347 6.540009 5.603750 4.690305 8.199862 8.328112 8.800464 8.984104 9.944438 4.937422 0.000000 5.623740 2.871287 4.717567 5.625532 6.878542 7.425287 8.943807 4.678822 5.460408 6.298067 5.548138 3.419805 6.482088 7.550092 3.864378 2.155861 3.398422 1.081957 7.899078 2.149792 8.625340 4.945497 7.183292 6.735555 5.282417 5.762629 6.116573 7.064677 7.263179 8.123337 8.329595 2.483260 4.292585 0.000000 3.736934 8.699491 4.381444 2.972002 2.136943 3.239991 2.149896 3.474568 4.719330 3.600225 2.837185 4.564042 5.532020 6.338138 4.705331 5.855476 6.042048 6.984992 1.078589 7.048211 3.154748 5.519826 3.163524 4.191478 3.805827 2.668374 6.345961 5.065149 6.969892 5.863922 7.102869 6.122794 6.440948 7.958707 0.000000 7.347255 11.154541 4.897961 5.247455 3.131616 2.100491 2.154285 5.185636 5.094075 4.807266 4.475840 6.669865 4.688634 5.444402 7.549796 7.398622 8.892502 8.761703 3.137219 9.418650 1.079325 6.191631 3.851320 5.634564 4.669942 5.170384 5.274727 3.628864 6.483808 5.213344 5.570397 7.021210 9.626263 9.415403 4.167469 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4648035 0.1552275 0.1321859 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= 568 RedAO= T EigKep= 2.37D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.19D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91698899128 -1777.91698899136 -0.000000000081 -1777.91698899 2 1.772271233001e+03 -8.190244798884e+03 2.637412516570e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. PT1035.800S Tue Aug 31 22:40:06 2021 GINC-CIBELES2-305 PAULAPLA 31-Aug-2021 0 Wavefunction etaconazole_RS CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.916989 RMSD=4.860e-09 Dipole=-0.2691354,-0.8588942,-0.6142409 Quadrupole=5.7064507,-6.6869207,0.98047,7.2430749,4.6364882,-1.5842931 PG=C01 [X(C14H15Cl2N3O2)] 0 1.7077715186 -0.3639935658 2.2360365727 0 4.1059706128 -3.606389791 -1.3284583959 0 -1.2676615581 0.386544213 -1.1802039529 0 -1.0665965113 -0.0247905985 1.0529277884 0 -0.7959925722 2.721873469 0.5163534179 0 -1.605367633 3.4169599709 -0.3263924582 0 -2.2227091797 3.7513787789 1.8279737111 0 -0.345919002 0.3663285224 -0.1111995169 0 -2.4772710376 -0.276624583 -0.7714694038 0 -2.4634970156 -0.0348244815 0.7347044075 0 0.2135401703 1.8030390188 0.0328261631 0 0.7886817529 -0.6310232146 -0.3691238679 0 -3.6496469229 0.323170724 -1.5273408056 0 -4.985405045 -0.3092343281 -1.1236226388 0 1.7313266846 -1.0089752584 0.5967823343 0 0.916548532 -1.1903491221 -1.6436098509 0 2.7459953245 -1.9191936044 0.3108524395 0 1.9212639283 -2.0993840353 -1.9560248582 0 -1.1878429454 2.9321270105 1.7940498731 0 2.8287390623 -2.4584512142 -0.9671225145 0 -2.4360132333 4.019000664 0.5077536545 0 -2.3846551905 -1.3518875583 -0.980263313 0 -2.9218594617 0.9286236587 0.9858296741 0 -2.9332300603 -0.8289290296 1.3145579161 0 0.5524898267 2.1462894024 -0.9434622816 0 1.0485652971 1.8099213453 0.7308678741 0 -3.4745582266 0.1864556973 -2.5984713562 0 -3.6526396986 1.4012318592 -1.3417046197 0 -4.9813241134 -1.391217559 -1.2889196307 0 -5.2110869297 -0.1329685858 -0.0676667551 0 -5.805557243 0.1123994343 -1.7086537879 0 0.2009530302 -0.8986225267 -2.4007660102 0 3.45695305 -2.2000680165 1.0752722615 0 1.9986066712 -2.5216695185 -2.9491636838 0 -0.7019016255 2.4641661782 2.6356122579 0 -3.2148024732 4.6778687923 0.1551588884 Gaussian 16 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF36/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum etaconazole_RS CONF36 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 589 A 568 A 568 910 589 85 85 2002.6882670714 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442067500 0.000000 5.382389 0.000000 4.592081 6.696374 0.000000 3.035115 6.727132 2.279583 0.000000 4.329979 8.214590 2.924815 2.811637 0.000000 5.642565 9.107742 3.166458 3.746791 1.359579 0.000000 5.705391 10.205489 4.613389 4.024518 2.194482 2.265886 0.000000 3.203207 6.089625 1.411662 1.423918 2.478907 3.307396 4.329122 0.000000 5.154348 7.398422 1.438754 2.319881 3.670991 3.821109 4.800700 2.322069 0.000000 4.445428 7.756973 2.296617 1.432724 3.229184 3.711755 3.948234 2.315300 1.525522 0.000000 3.432622 6.801914 2.381566 2.453634 1.448175 2.458090 3.599152 1.548507 3.494618 3.322184 0.000000 2.775408 4.558238 2.433484 2.414913 3.812765 4.703134 5.753361 1.532499 3.309672 3.485765 2.533182 0.000000 6.583095 8.696586 2.407981 3.667562 4.251330 3.897805 5.004688 3.594710 1.518407 2.579140 4.421351 4.685159 0.000000 7.489254 9.672968 3.782714 4.491697 5.424787 5.093599 5.730008 4.796480 2.532945 3.144630 5.729581 5.832058 1.532049 0.000000 1.761735 4.011489 3.754875 3.000844 4.506999 5.619135 6.309612 2.589913 4.485615 4.308659 3.244865 1.401571 5.936446 6.968782 0.000000 4.044818 4.013600 2.733516 3.544391 4.785784 5.415018 6.806431 2.522965 3.621261 4.291424 3.502147 1.397680 4.811902 5.989975 2.390840 0.000000 2.683820 2.717260 4.863036 4.321492 5.841867 6.914837 7.690583 3.868032 5.581395 5.556015 4.510615 2.439842 7.022207 8.026471 1.392769 2.774529 0.000000 4.542085 2.727242 4.117157 4.720704 6.061408 6.747065 8.106947 3.824034 4.906397 5.543335 4.701144 2.440713 6.089958 7.183287 2.782426 1.390468 2.418963 0.000000 4.409574 8.973668 3.915680 3.050791 1.352872 2.214874 1.320330 3.304865 4.305880 3.398869 2.518059 4.613243 4.888637 5.782795 5.048494 5.765482 6.419523 7.003264 0.000000 3.987925 1.754892 4.991984 5.017663 6.494239 7.388660 8.478896 4.334794 5.740417 6.064482 5.098967 2.803378 7.072535 8.105830 2.398144 2.392110 1.389556 1.389377 7.267416 0.000000 6.274436 10.213511 4.172408 4.304041 2.091000 1.322205 1.363855 4.253659 4.482244 4.060266 3.486571 5.726281 4.390179 5.281515 6.531094 6.557847 7.883789 7.905106 2.096135 8.476453 0.000000 5.297969 6.879843 2.076005 2.762667 4.621606 4.876140 5.827156 2.804280 1.099256 2.163790 4.210764 3.311073 2.169175 2.805633 4.421082 3.371064 5.320939 4.477924 5.242323 5.329553 5.573443 0.000000 4.966625 8.678287 2.778835 2.086984 2.820543 3.105945 3.027534 2.855717 2.176783 1.096080 3.391688 4.246942 2.685568 3.200047 5.055471 5.112472 6.378890 6.424888 2.770209 6.953825 3.164654 3.058569 0.000000 4.754386 8.015620 3.236562 2.049246 4.220558 4.741678 4.663438 3.186786 2.205550 1.089716 4.297936 4.089814 3.149123 3.228967 4.722892 4.868488 5.869387 5.989731 4.173947 6.407940 4.939694 2.416738 1.788067 0.000000 4.212530 6.772648 2.542774 3.364610 2.069001 2.579094 4.237794 2.160569 3.883239 4.082852 1.088966 2.845895 4.617643 6.060556 3.703742 3.428688 4.786745 4.574338 3.337705 5.136682 3.813689 4.567868 4.156438 5.108896 0.000000 2.725067 6.551716 3.323117 2.818475 2.068832 3.277763 3.959057 2.176608 4.363738 3.967075 1.088383 2.689932 5.420621 6.658735 2.903501 3.828472 4.118735 4.823242 2.718680 4.926580 4.131840 4.971117 4.075042 4.812372 1.778374 0.000000 7.108587 8.571058 2.630952 4.378998 4.827545 4.369482 5.819727 4.000907 2.132360 3.490168 4.810316 4.879905 1.093923 2.168766 6.224142 4.699912 7.182841 5.895142 5.662333 7.027687 5.041390 2.484549 3.701824 4.078706 4.774633 5.846263 0.000000 6.682085 9.234310 2.596882 3.802029 3.654710 3.047186 4.196993 3.676897 2.126467 2.790662 4.122879 4.980091 1.093931 2.179339 6.209181 5.261646 7.395857 6.610605 4.272215 7.552863 3.428322 3.052555 2.484917 3.542160 4.289152 5.154019 1.756945 0.000000 7.630498 9.353474 4.118683 4.761981 6.139506 5.953328 6.615987 5.095387 2.789329 3.503471 6.239944 5.892104 2.183881 1.094544 6.982955 5.911942 7.908824 6.970814 6.525834 7.889210 6.243165 2.615245 3.846757 3.359904 6.576959 7.119438 2.544469 3.092889 0.000000 7.295959 10.023064 4.130162 4.294675 5.290015 5.066571 5.254713 4.890915 2.826610 2.864032 5.760625 6.027948 2.185591 1.094095 7.028939 6.414793 8.163886 7.635648 5.389554 8.417582 5.027026 3.210500 2.734483 2.753822 6.259461 6.602706 3.085861 2.530949 1.768457 0.000000 8.499273 10.593032 4.576780 5.486611 6.070894 5.520177 6.211820 5.694207 3.479532 4.142589 6.490035 6.769860 2.173764 1.092102 7.960976 6.847488 9.018582 8.040954 6.445392 9.039370 5.614964 3.791736 4.030158 4.275064 6.719151 7.470732 2.496160 2.535901 1.765333 1.762509 0.000000 4.904719 4.871448 2.301794 3.781305 4.755153 5.117624 6.736386 2.672318 3.195993 4.204357 3.636139 2.131808 4.133131 5.373712 3.367420 1.081881 3.856382 2.144549 5.848066 3.375449 6.292543 2.984736 4.955786 4.861234 3.393936 4.226321 3.837429 4.610978 5.323049 5.943043 6.130200 0.000000 2.788939 2.859525 5.839496 5.019445 6.528816 7.690433 8.261044 4.738770 6.505775 6.313160 5.256547 3.415824 7.977725 8.926578 2.150684 3.855581 1.081059 3.399594 6.959181 2.152392 8.586381 6.250522 7.105347 6.540009 5.603750 4.690305 8.199862 8.328112 8.800464 8.984104 9.944438 4.937422 0.000000 5.623740 2.871287 4.717567 5.625532 6.878542 7.425287 8.943807 4.678822 5.460408 6.298067 5.548138 3.419805 6.482088 7.550092 3.864378 2.155861 3.398422 1.081957 7.899078 2.149792 8.625340 4.945497 7.183292 6.735555 5.282417 5.762629 6.116573 7.064677 7.263179 8.123337 8.329595 2.483260 4.292585 0.000000 3.736934 8.699491 4.381444 2.972002 2.136943 3.239991 2.149896 3.474568 4.719330 3.600225 2.837185 4.564042 5.532020 6.338138 4.705331 5.855476 6.042048 6.984992 1.078589 7.048211 3.154748 5.519826 3.163524 4.191478 3.805827 2.668374 6.345961 5.065149 6.969892 5.863922 7.102869 6.122794 6.440948 7.958707 0.000000 7.347255 11.154541 4.897961 5.247455 3.131616 2.100491 2.154285 5.185636 5.094075 4.807266 4.475840 6.669865 4.688634 5.444402 7.549796 7.398622 8.892502 8.761703 3.137219 9.418650 1.079325 6.191631 3.851320 5.634564 4.669942 5.170384 5.274727 3.628864 6.483808 5.213344 5.570397 7.021210 9.626263 9.415403 4.167469 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4648035 0.1552275 0.1321859 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= 568 RedAO= T EigKep= 2.37D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.19D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91698899128 -1777.91698899131 -0.000000000031 -1777.91698899 2 1.772271233001e+03 -8.190244798884e+03 2.637412516570e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9772 249.11 0.0035 0.000 83 86 -0.40881 84 87 0.16665 85 87 0.53951 -1777.73408080 2 Singlet-A 5.3774 230.57 0.0952 0.000 81 86 -0.11702 82 86 0.11389 83 87 0.13614 84 86 -0.32866 85 86 0.56759 3 Singlet-A 5.5204 224.59 0.0045 0.000 81 87 0.17565 82 87 -0.15175 83 87 0.13906 84 87 0.58686 85 87 -0.23722 4 Singlet-A 5.5398 223.81 0.0491 0.000 81 86 0.20031 82 86 -0.19727 83 86 0.11888 83 87 0.26948 84 86 0.47775 85 86 0.30877 5 Singlet-A 5.7708 214.85 0.0056 0.000 81 86 -0.36531 82 86 0.45187 83 86 -0.10531 83 87 0.14639 84 86 0.32010 6 Singlet-A 5.7937 214.00 0.0024 0.000 84 88 0.19425 85 88 0.60161 85 89 0.26182 7 Singlet-A 5.8386 212.35 0.0099 0.000 79 87 -0.10275 81 87 -0.37935 82 87 0.47959 83 87 -0.15860 84 87 0.19908 85 87 -0.16948 8 Singlet-A 5.9070 209.89 0.0008 0.000 81 86 0.43976 81 87 0.12268 81 88 -0.12249 81 89 0.15853 82 86 0.35193 82 88 -0.16522 82 89 0.20552 82 90 -0.10161 9 Singlet-A 6.0491 204.96 0.0013 0.000 80 86 -0.27870 81 86 -0.16684 81 87 0.42729 82 86 -0.17427 82 87 0.36390 10 Singlet-A 6.0682 204.32 0.0099 0.000 80 86 0.51722 80 87 0.23750 81 87 0.25156 82 87 0.16765 82 88 0.10278 82 89 -0.11060 83 87 -0.12268 PT37599.900S Tue Aug 31 23:06:15 2021 GINC-CIBELES2-305 PAULAPLA 31-Aug-2021 0 Electronic spectrum etaconazole_RS CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.916989 RMSD=4.861e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 1.7077715186 -0.3639935658 2.2360365727 0 4.1059706128 -3.606389791 -1.3284583959 0 -1.2676615581 0.386544213 -1.1802039529 0 -1.0665965113 -0.0247905985 1.0529277884 0 -0.7959925722 2.721873469 0.5163534179 0 -1.605367633 3.4169599709 -0.3263924582 0 -2.2227091797 3.7513787789 1.8279737111 0 -0.345919002 0.3663285224 -0.1111995169 0 -2.4772710376 -0.276624583 -0.7714694038 0 -2.4634970156 -0.0348244815 0.7347044075 0 0.2135401703 1.8030390188 0.0328261631 0 0.7886817529 -0.6310232146 -0.3691238679 0 -3.6496469229 0.323170724 -1.5273408056 0 -4.985405045 -0.3092343281 -1.1236226388 0 1.7313266846 -1.0089752584 0.5967823343 0 0.916548532 -1.1903491221 -1.6436098509 0 2.7459953245 -1.9191936044 0.3108524395 0 1.9212639283 -2.0993840353 -1.9560248582 0 -1.1878429454 2.9321270105 1.7940498731 0 2.8287390623 -2.4584512142 -0.9671225145 0 -2.4360132333 4.019000664 0.5077536545 0 -2.3846551905 -1.3518875583 -0.980263313 0 -2.9218594617 0.9286236587 0.9858296741 0 -2.9332300603 -0.8289290296 1.3145579161 0 0.5524898267 2.1462894024 -0.9434622816 0 1.0485652971 1.8099213453 0.7308678741 0 -3.4745582266 0.1864556973 -2.5984713562 0 -3.6526396986 1.4012318592 -1.3417046197 0 -4.9813241134 -1.391217559 -1.2889196307 0 -5.2110869297 -0.1329685858 -0.0676667551 0 -5.805557243 0.1123994343 -1.7086537879 0 0.2009530302 -0.8986225267 -2.4007660102 0 3.45695305 -2.2000680165 1.0752722615 0 1.9986066712 -2.5216695185 -2.9491636838 0 -0.7019016255 2.4641661782 2.6356122579 0 -3.2148024732 4.6778687923 0.1551588884 Gaussian 16 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF36/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point etaconazole_RS CONF36 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 1096 A 970 A 970 1417 1096 85 85 2002.6882670714 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442067500 0.000000 5.382389 0.000000 4.592081 6.696374 0.000000 3.035115 6.727132 2.279583 0.000000 4.329979 8.214590 2.924815 2.811637 0.000000 5.642565 9.107742 3.166458 3.746791 1.359579 0.000000 5.705391 10.205489 4.613389 4.024518 2.194482 2.265886 0.000000 3.203207 6.089625 1.411662 1.423918 2.478907 3.307396 4.329122 0.000000 5.154348 7.398422 1.438754 2.319881 3.670991 3.821109 4.800700 2.322069 0.000000 4.445428 7.756973 2.296617 1.432724 3.229184 3.711755 3.948234 2.315300 1.525522 0.000000 3.432622 6.801914 2.381566 2.453634 1.448175 2.458090 3.599152 1.548507 3.494618 3.322184 0.000000 2.775408 4.558238 2.433484 2.414913 3.812765 4.703134 5.753361 1.532499 3.309672 3.485765 2.533182 0.000000 6.583095 8.696586 2.407981 3.667562 4.251330 3.897805 5.004688 3.594710 1.518407 2.579140 4.421351 4.685159 0.000000 7.489254 9.672968 3.782714 4.491697 5.424787 5.093599 5.730008 4.796480 2.532945 3.144630 5.729581 5.832058 1.532049 0.000000 1.761735 4.011489 3.754875 3.000844 4.506999 5.619135 6.309612 2.589913 4.485615 4.308659 3.244865 1.401571 5.936446 6.968782 0.000000 4.044818 4.013600 2.733516 3.544391 4.785784 5.415018 6.806431 2.522965 3.621261 4.291424 3.502147 1.397680 4.811902 5.989975 2.390840 0.000000 2.683820 2.717260 4.863036 4.321492 5.841867 6.914837 7.690583 3.868032 5.581395 5.556015 4.510615 2.439842 7.022207 8.026471 1.392769 2.774529 0.000000 4.542085 2.727242 4.117157 4.720704 6.061408 6.747065 8.106947 3.824034 4.906397 5.543335 4.701144 2.440713 6.089958 7.183287 2.782426 1.390468 2.418963 0.000000 4.409574 8.973668 3.915680 3.050791 1.352872 2.214874 1.320330 3.304865 4.305880 3.398869 2.518059 4.613243 4.888637 5.782795 5.048494 5.765482 6.419523 7.003264 0.000000 3.987925 1.754892 4.991984 5.017663 6.494239 7.388660 8.478896 4.334794 5.740417 6.064482 5.098967 2.803378 7.072535 8.105830 2.398144 2.392110 1.389556 1.389377 7.267416 0.000000 6.274436 10.213511 4.172408 4.304041 2.091000 1.322205 1.363855 4.253659 4.482244 4.060266 3.486571 5.726281 4.390179 5.281515 6.531094 6.557847 7.883789 7.905106 2.096135 8.476453 0.000000 5.297969 6.879843 2.076005 2.762667 4.621606 4.876140 5.827156 2.804280 1.099256 2.163790 4.210764 3.311073 2.169175 2.805633 4.421082 3.371064 5.320939 4.477924 5.242323 5.329553 5.573443 0.000000 4.966625 8.678287 2.778835 2.086984 2.820543 3.105945 3.027534 2.855717 2.176783 1.096080 3.391688 4.246942 2.685568 3.200047 5.055471 5.112472 6.378890 6.424888 2.770209 6.953825 3.164654 3.058569 0.000000 4.754386 8.015620 3.236562 2.049246 4.220558 4.741678 4.663438 3.186786 2.205550 1.089716 4.297936 4.089814 3.149123 3.228967 4.722892 4.868488 5.869387 5.989731 4.173947 6.407940 4.939694 2.416738 1.788067 0.000000 4.212530 6.772648 2.542774 3.364610 2.069001 2.579094 4.237794 2.160569 3.883239 4.082852 1.088966 2.845895 4.617643 6.060556 3.703742 3.428688 4.786745 4.574338 3.337705 5.136682 3.813689 4.567868 4.156438 5.108896 0.000000 2.725067 6.551716 3.323117 2.818475 2.068832 3.277763 3.959057 2.176608 4.363738 3.967075 1.088383 2.689932 5.420621 6.658735 2.903501 3.828472 4.118735 4.823242 2.718680 4.926580 4.131840 4.971117 4.075042 4.812372 1.778374 0.000000 7.108587 8.571058 2.630952 4.378998 4.827545 4.369482 5.819727 4.000907 2.132360 3.490168 4.810316 4.879905 1.093923 2.168766 6.224142 4.699912 7.182841 5.895142 5.662333 7.027687 5.041390 2.484549 3.701824 4.078706 4.774633 5.846263 0.000000 6.682085 9.234310 2.596882 3.802029 3.654710 3.047186 4.196993 3.676897 2.126467 2.790662 4.122879 4.980091 1.093931 2.179339 6.209181 5.261646 7.395857 6.610605 4.272215 7.552863 3.428322 3.052555 2.484917 3.542160 4.289152 5.154019 1.756945 0.000000 7.630498 9.353474 4.118683 4.761981 6.139506 5.953328 6.615987 5.095387 2.789329 3.503471 6.239944 5.892104 2.183881 1.094544 6.982955 5.911942 7.908824 6.970814 6.525834 7.889210 6.243165 2.615245 3.846757 3.359904 6.576959 7.119438 2.544469 3.092889 0.000000 7.295959 10.023064 4.130162 4.294675 5.290015 5.066571 5.254713 4.890915 2.826610 2.864032 5.760625 6.027948 2.185591 1.094095 7.028939 6.414793 8.163886 7.635648 5.389554 8.417582 5.027026 3.210500 2.734483 2.753822 6.259461 6.602706 3.085861 2.530949 1.768457 0.000000 8.499273 10.593032 4.576780 5.486611 6.070894 5.520177 6.211820 5.694207 3.479532 4.142589 6.490035 6.769860 2.173764 1.092102 7.960976 6.847488 9.018582 8.040954 6.445392 9.039370 5.614964 3.791736 4.030158 4.275064 6.719151 7.470732 2.496160 2.535901 1.765333 1.762509 0.000000 4.904719 4.871448 2.301794 3.781305 4.755153 5.117624 6.736386 2.672318 3.195993 4.204357 3.636139 2.131808 4.133131 5.373712 3.367420 1.081881 3.856382 2.144549 5.848066 3.375449 6.292543 2.984736 4.955786 4.861234 3.393936 4.226321 3.837429 4.610978 5.323049 5.943043 6.130200 0.000000 2.788939 2.859525 5.839496 5.019445 6.528816 7.690433 8.261044 4.738770 6.505775 6.313160 5.256547 3.415824 7.977725 8.926578 2.150684 3.855581 1.081059 3.399594 6.959181 2.152392 8.586381 6.250522 7.105347 6.540009 5.603750 4.690305 8.199862 8.328112 8.800464 8.984104 9.944438 4.937422 0.000000 5.623740 2.871287 4.717567 5.625532 6.878542 7.425287 8.943807 4.678822 5.460408 6.298067 5.548138 3.419805 6.482088 7.550092 3.864378 2.155861 3.398422 1.081957 7.899078 2.149792 8.625340 4.945497 7.183292 6.735555 5.282417 5.762629 6.116573 7.064677 7.263179 8.123337 8.329595 2.483260 4.292585 0.000000 3.736934 8.699491 4.381444 2.972002 2.136943 3.239991 2.149896 3.474568 4.719330 3.600225 2.837185 4.564042 5.532020 6.338138 4.705331 5.855476 6.042048 6.984992 1.078589 7.048211 3.154748 5.519826 3.163524 4.191478 3.805827 2.668374 6.345961 5.065149 6.969892 5.863922 7.102869 6.122794 6.440948 7.958707 0.000000 7.347255 11.154541 4.897961 5.247455 3.131616 2.100491 2.154285 5.185636 5.094075 4.807266 4.475840 6.669865 4.688634 5.444402 7.549796 7.398622 8.892502 8.761703 3.137219 9.418650 1.079325 6.191631 3.851320 5.634564 4.669942 5.170384 5.274727 3.628864 6.483808 5.213344 5.570397 7.021210 9.626263 9.415403 4.167469 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4648035 0.1552275 0.1321859 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= 970 RedAO= T EigKep= 1.05D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 4.90D-07 NBFU= 967 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= 1073 1073 1073 1073 1073 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.92098968375 -1777.98670485064 -0.065715166883 -1777.98646344767 0.000241402966 -1777.98723391438 -0.000770466708 -1777.98726112102 -0.000027206644 -1777.98726876248 -0.000007641455 -1777.98726981041 -0.000001047930 -1777.98726987552 -0.000000065116 -1777.98726988719 -0.000000011670 -1777.98726988857 -0.000000001376 -1777.98726988867 -0.000000000101 -1777.98726988848 0.000000000188 -1777.98726988827 0.000000000209 -1777.98726989 13 1.771951070209e+03 -8.190389572637e+03 2.637807172218e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244294130 LenY= 4243091818 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. PT37943.400S Tue Aug 31 23:32:38 2021 GINC-CIBELES2-305 PAULAPLA 31-Aug-2021 0 Single Point etaconazole_RS CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9872699 RMSD=3.131e-09 Dipole=-0.2503539,-0.8417648,-0.594705 Quadrupole=5.3862324,-6.5091884,1.122956,7.1695269,4.5105932,-1.6527621 PG=C01 [X(C14H15Cl2N3O2)] 0 1.7077715186 -0.3639935658 2.2360365727 0 4.1059706128 -3.606389791 -1.3284583959 0 -1.2676615581 0.386544213 -1.1802039529 0 -1.0665965113 -0.0247905985 1.0529277884 0 -0.7959925722 2.721873469 0.5163534179 0 -1.605367633 3.4169599709 -0.3263924582 0 -2.2227091797 3.7513787789 1.8279737111 0 -0.345919002 0.3663285224 -0.1111995169 0 -2.4772710376 -0.276624583 -0.7714694038 0 -2.4634970156 -0.0348244815 0.7347044075 0 0.2135401703 1.8030390188 0.0328261631 0 0.7886817529 -0.6310232146 -0.3691238679 0 -3.6496469229 0.323170724 -1.5273408056 0 -4.985405045 -0.3092343281 -1.1236226388 0 1.7313266846 -1.0089752584 0.5967823343 0 0.916548532 -1.1903491221 -1.6436098509 0 2.7459953245 -1.9191936044 0.3108524395 0 1.9212639283 -2.0993840353 -1.9560248582 0 -1.1878429454 2.9321270105 1.7940498731 0 2.8287390623 -2.4584512142 -0.9671225145 0 -2.4360132333 4.019000664 0.5077536545 0 -2.3846551905 -1.3518875583 -0.980263313 0 -2.9218594617 0.9286236587 0.9858296741 0 -2.9332300603 -0.8289290296 1.3145579161 0 0.5524898267 2.1462894024 -0.9434622816 0 1.0485652971 1.8099213453 0.7308678741 0 -3.4745582266 0.1864556973 -2.5984713562 0 -3.6526396986 1.4012318592 -1.3417046197 0 -4.9813241134 -1.391217559 -1.2889196307 0 -5.2110869297 -0.1329685858 -0.0676667551 0 -5.805557243 0.1123994343 -1.7086537879 0 0.2009530302 -0.8986225267 -2.4007660102 0 3.45695305 -2.2000680165 1.0752722615 0 1.9986066712 -2.5216695185 -2.9491636838 0 -0.7019016255 2.4641661782 2.6356122579 0 -3.2148024732 4.6778687923 0.1551588884