Gaussian 16 GINC-DEPAZ01 PAULAPLA Optimization etaconazole_RS CONF49 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-2616252/Gau-4212.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616252/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF49/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 CONF49 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 1.727 1.7239 1.3962 1.4217 1.3956 1.4087 1.3365 1.4357 1.3417 1.3101 1.3076 1.3512 1.5395 1.5252 1.5209 1.513 1.0999 1.0966 1.0909 1.091 1.0874 1.3944 1.391 1.5217 1.0938 1.094 1.0895 1.0912 1.0894 1.3872 1.3841 1.0806 1.3834 1.0806 1.3834 1.0808 1.0787 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 109.1873 109.3692 121.6788 109.5869 128.3826 102.6789 102.5159 107.3196 107.0227 111.0397 111.5883 109.7618 110.0558 101.7011 110.1817 109.4289 114.9933 110.3725 109.8281 103.5436 111.1742 109.0364 111.7096 112.831 108.4843 111.3865 108.9488 108.3832 109.1618 110.7353 108.1512 123.2841 119.4127 117.2951 113.4731 109.2361 107.5498 110.3864 109.5524 106.3615 111.5245 111.4236 110.8422 107.771 107.5423 107.5476 121.9035 116.5845 121.5102 122.2078 119.0429 118.7481 119.4186 120.018 120.5634 118.9595 120.4824 120.558 110.296 123.1733 126.529 119.3875 120.0111 120.601 114.919 121.7849 123.2907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -14.0887 -133.9923 105.8729 26.5803 148.9805 -90.1652 -6.135 110.813 -126.9078 22.11 -97.9786 142.4623 -174.1449 -0.4172 89.0117 -150.5133 -33.0497 -83.443 37.032 154.4956 0.6145 -179.8337 173.8027 -6.6455 0.1008 -179.0797 -0.5082 179.9587 0.2536 179.4203 56.5051 -63.8446 177.1961 -60.6226 179.0277 60.0683 177.2673 56.9176 -62.0418 -167.8563 13.2093 -49.3586 131.7069 73.8273 -105.1071 -29.0781 90.6449 -146.816 -148.1081 -28.3851 94.1539 86.9793 -153.2976 -30.7586 62.8965 -60.7292 -175.7706 177.0852 53.4595 -61.582 -57.7183 178.6559 63.6145 -0.3956 -179.8899 178.5599 -0.9345 179.938 -0.4673 0.9404 -179.465 -62.2623 58.2151 177.9463 60.7328 -178.7898 -59.0586 177.5337 -61.9889 57.7423 -179.2155 0.8201 0.3045 -179.6599 -0.308 179.6179 -179.9038 0.0221 -179.856 0.3666 0.1082 -179.6692 179.858 -0.366 -0.0679 179.7081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2024.9210079246 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= 2.00D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.67D-07 NBFU= 565 Berny optimization. local minimum Step number 11 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00318 0.00373 0.00466 0.00540 0.00824 0.00957 0.01553 0.01611 0.01870 0.02198 0.02252 0.02268 0.02282 0.02302 0.02308 0.02310 0.02587 0.02627 0.02974 0.03415 0.03657 0.04061 0.04448 0.04549 0.04898 0.05144 0.05435 0.05590 0.05622 0.05821 0.06978 0.07087 0.08272 0.08458 0.09032 0.09486 0.09906 0.10873 0.11251 0.12216 0.12727 0.14714 0.15452 0.15716 0.15995 0.16000 0.16001 0.16003 0.16012 0.16038 0.16148 0.19429 0.20760 0.21913 0.22205 0.22437 0.23259 0.23684 0.24730 0.24847 0.25024 0.25612 0.27013 0.28546 0.29179 0.30285 0.30961 0.32039 0.32926 0.33691 0.33960 0.34286 0.34367 0.34662 0.34679 0.34705 0.34866 0.34888 0.34947 0.35136 0.35903 0.35948 0.36048 0.36174 0.36562 0.37951 0.39446 0.40316 0.40982 0.41607 0.43692 0.45693 0.46192 0.47982 0.48337 0.48386 0.50735 0.52701 0.54269 0.56458 0.63636 0.67385 -1.29970191e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 3.32132 3.31676 2.68218 2.72983 2.67999 2.70132 2.56910 2.73741 2.55608 2.49828 2.49455 2.57851 2.92402 2.89617 2.87949 2.86763 2.07661 2.07072 2.06006 2.06213 2.05362 2.64955 2.64142 2.89257 2.06794 2.07140 2.06444 2.06830 2.06449 2.63323 2.62763 2.04433 2.62532 2.04294 2.62563 2.04462 2.03707 2.03942 1.89435 1.89114 2.12191 1.91018 2.24511 1.78906 1.79173 1.86676 1.86025 1.94123 1.95084 1.91212 1.93143 1.76784 1.91329 1.89266 2.02542 1.92208 1.93247 1.79765 1.92938 1.88478 1.94719 1.98400 1.91664 1.94850 1.90233 1.88508 1.89182 1.92401 1.91188 2.16023 2.07369 2.04920 1.97080 1.89337 1.88019 1.92794 1.92171 1.86620 1.93198 1.94011 1.93716 1.88303 1.88674 1.88270 2.13309 2.03008 2.12001 2.13279 2.06142 2.08897 2.08020 2.09679 2.10619 2.07180 2.10993 2.10145 1.92683 2.14064 2.21568 2.07946 2.09142 2.11231 2.00696 2.12381 2.15236 -0.22105 -2.31022 1.86624 0.50143 2.65050 -1.52102 -0.18318 1.84671 -2.28912 0.48606 -1.59609 2.59000 -3.04037 -0.00661 1.62277 -2.57110 -0.49521 -1.38854 0.70078 2.77667 0.00757 -3.12504 3.03152 -0.10110 0.00375 -3.12709 -0.00487 3.12727 0.00059 3.13123 1.01900 -1.07651 3.11424 -1.01483 -3.11034 1.08041 3.13200 1.03649 -1.05595 -2.97690 0.17819 -0.91682 2.23827 1.24199 -1.88611 -0.59163 1.47814 -2.62617 -2.66166 -0.59190 1.58698 1.40900 -2.80442 -0.62554 1.09228 -1.05076 -3.06506 3.08073 0.93768 -1.07662 -0.99514 -3.13818 1.13070 -0.00266 -3.14155 3.12561 -0.01327 3.14094 -0.00649 0.01199 -3.13544 -1.05451 1.03796 3.13348 1.06915 -3.12156 -1.02605 3.12640 -1.06431 1.03121 -3.13325 0.00909 0.00578 -3.13506 -0.00314 3.13708 -3.13881 0.00142 -3.14055 0.00360 0.00029 -3.13874 3.13926 -0.00491 -0.00098 3.13804 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 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 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00005 0.00007 0.00009 0.00000 0.00002 0.00005 0.00007 0.00009 0.00011 -0.00014 -0.00017 -0.00018 -0.00010 -0.00013 -0.00014 -0.00014 -0.00016 -0.00018 0.00007 0.00004 0.00007 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00007 -0.00009 -0.00009 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00004 -0.00004 -0.00004 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00003 0.00001 0.00003 3.32133 3.31678 2.68219 2.72983 2.67998 2.70132 2.56909 2.73742 2.55604 2.49826 2.49453 2.57848 2.92403 2.89611 2.87948 2.86765 2.07660 2.07069 2.06006 2.06212 2.05362 2.64954 2.64142 2.89258 2.06792 2.07139 2.06443 2.06830 2.06448 2.63323 2.62763 2.04433 2.62532 2.04293 2.62561 2.04462 2.03708 2.03943 1.89434 1.89114 2.12193 1.91016 2.24512 1.78907 1.79174 1.86678 1.86035 1.94116 1.95084 1.91210 1.93141 1.76788 1.91332 1.89265 2.02538 1.92210 1.93243 1.79765 1.92939 1.88477 1.94722 1.98394 1.91667 1.94856 1.90234 1.88502 1.89187 1.92393 1.91190 2.16023 2.07369 2.04919 1.97081 1.89340 1.88015 1.92794 1.92170 1.86622 1.93198 1.94010 1.93716 1.88303 1.88676 1.88271 2.13309 2.03006 2.12003 2.13278 2.06141 2.08898 2.08017 2.09682 2.10619 2.07179 2.10995 2.10145 1.92683 2.14061 2.21570 2.07945 2.09140 2.11233 2.00694 2.12382 2.15237 -0.22092 -2.31015 1.86632 0.50132 2.65037 -1.52117 -0.18327 1.84675 -2.28912 0.48608 -1.59611 2.58995 -3.04042 -0.00655 1.62301 -2.57076 -0.49486 -1.38842 0.70100 2.77689 0.00749 -3.12510 3.03155 -0.10104 0.00374 -3.12712 -0.00480 3.12731 0.00055 3.13121 1.01904 -1.07654 3.11419 -1.01488 -3.11045 1.08028 3.13200 1.03642 -1.05603 -2.97684 0.17825 -0.91679 2.23830 1.24198 -1.88611 -0.59158 1.47821 -2.62608 -2.66166 -0.59187 1.58703 1.40907 -2.80434 -0.62544 1.09214 -1.05093 -3.06525 3.08063 0.93755 -1.07676 -0.99528 -3.13835 1.13052 -0.00259 -3.14151 3.12568 -0.01324 3.14091 -0.00651 0.01196 -3.13546 -1.05458 1.03788 3.13339 1.06912 -3.12160 -1.02609 3.12639 -1.06434 1.03117 -3.13329 0.00906 0.00577 -3.13506 -0.00315 3.13708 -3.13882 0.00141 -3.14056 0.00358 0.00028 -3.13877 3.13927 -0.00488 -0.00096 3.13807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.000837 0.000148 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.050928e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.7576 1.7552 1.4193 1.4446 1.4182 1.4295 1.3595 1.4486 1.3526 1.322 1.3201 1.3645 1.5473 1.5326 1.5238 1.5175 1.0989 1.0958 1.0901 1.0912 1.0867 1.4021 1.3978 1.5307 1.0943 1.0961 1.0925 1.0945 1.0925 1.3934 1.3905 1.0818 1.3893 1.0811 1.3894 1.082 1.078 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 36 108.5382 108.3544 121.5765 109.4453 128.6352 102.5055 102.6583 106.9573 106.5843 111.2244 111.7749 109.5566 110.663 101.29 109.6232 108.4412 116.048 110.127 110.7222 102.9975 110.5455 107.9899 111.5655 113.6751 109.8154 111.6409 108.9957 108.0071 108.3933 110.2376 109.5426 123.7719 118.8136 117.4102 112.9188 108.4821 107.7269 110.4628 110.106 106.9256 110.6944 111.1601 110.9912 107.8899 108.1023 107.871 122.2171 116.3152 121.4675 122.1997 118.1105 119.689 119.1867 120.1374 120.6759 118.7051 120.8903 120.4045 110.399 122.6497 126.949 119.1441 119.8295 121.0262 114.9902 121.6855 123.3213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -12.6654 -132.3658 106.9278 28.7298 151.8624 -87.1482 -10.4953 105.8085 -131.1567 27.8494 -91.4494 148.3963 -174.2004 -0.3785 92.9778 -147.3131 -28.3732 -79.5576 40.1515 159.0915 0.434 -179.0518 173.6934 -5.7923 0.2151 -179.1689 -0.279 179.1792 0.0337 179.4063 58.3845 -61.6793 178.4328 -58.1456 -178.2094 61.9028 179.4501 59.3863 -60.5015 -170.5637 10.2094 -52.5297 128.2435 71.1608 -108.066 -33.8978 84.6909 -150.4686 -152.5019 -33.9132 90.9273 80.7297 -160.6816 -35.8411 62.5832 -60.2042 -175.6152 176.5127 53.7252 -61.6858 -57.0172 -179.8047 64.7843 -0.1527 -179.9973 179.0842 -0.7604 179.9628 -0.3717 0.6868 -179.6477 -60.419 59.471 179.535 61.2577 -178.8524 -58.7884 179.1298 -60.9802 59.0838 -179.5219 0.5209 0.3314 -179.6257 -0.18 179.7416 -179.8404 0.0813 -179.9401 0.2065 0.0168 -179.8366 179.8661 -0.2815 -0.0559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0444305602 0 0 0 0 0 0 0 0 0 0 0 0 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 5.327177 0.000000 4.517731 6.644151 0.000000 2.948069 6.668112 2.248794 0.000000 4.490026 8.146031 2.776556 2.899601 0.000000 4.614229 8.961955 3.741059 3.126019 1.336511 0.000000 6.557451 10.160541 4.027467 4.502190 2.174186 2.243621 0.000000 3.149892 6.043884 1.396154 1.395601 2.458307 3.252179 4.295337 0.000000 5.049968 7.325182 1.421715 2.302398 3.587336 4.191661 4.406565 2.296789 0.000000 4.318058 7.650958 2.282880 1.408672 3.313759 3.450464 4.266225 2.288249 1.520923 0.000000 3.422759 6.736148 2.361770 2.428784 1.435652 2.421294 3.568337 1.539547 3.474326 3.326952 0.000000 2.733497 4.519372 2.409235 2.390246 3.788628 4.602403 5.744224 1.525188 3.269200 3.431405 2.511354 0.000000 6.473011 8.647389 2.407241 3.625715 4.093740 4.659431 4.142690 3.568952 1.513037 2.558724 4.400445 4.655432 0.000000 7.395497 8.701522 2.973557 4.767137 4.963947 5.780673 4.949391 4.347299 2.537537 3.913962 5.127630 5.160489 1.521717 0.000000 1.726978 3.977220 3.717511 2.952903 4.562485 5.131995 6.656371 2.569960 4.420916 4.218293 3.233318 1.394376 5.879203 6.502044 0.000000 3.996697 3.976460 2.726454 3.534730 4.673153 5.680226 6.440753 2.518902 3.607168 4.260146 3.458369 1.391006 4.818993 4.913021 2.378669 0.000000 2.655332 2.688169 4.824627 4.275682 5.869861 6.492668 7.971909 3.844483 5.515532 5.460818 4.485757 2.427000 6.968597 7.419795 1.387156 2.757842 0.000000 4.494239 2.696516 4.102899 4.701517 5.957131 6.938167 7.790031 3.811789 4.881250 5.493852 4.653199 2.429577 6.091003 6.060388 2.769035 1.384073 2.403318 0.000000 5.763529 8.962631 3.019196 3.835102 1.341742 2.188346 1.307559 3.290396 3.742167 3.838394 2.500691 4.641208 3.748033 4.399994 5.629193 5.245579 6.886189 6.572617 0.000000 3.952440 1.723913 4.968442 4.988349 6.456882 7.276489 8.461819 4.320004 5.696040 5.991568 5.064108 2.795491 7.048809 7.220501 2.392316 2.384013 1.383403 1.383370 7.284075 0.000000 5.900312 10.094886 4.315311 4.076267 2.066710 1.310112 1.351195 4.199265 4.589636 3.993244 3.447925 5.652106 4.632555 5.717862 6.332162 6.596041 7.696852 7.916758 2.073933 8.390485 0.000000 5.219927 6.820359 2.066721 2.789140 4.561290 5.185161 5.501238 2.805164 1.099889 2.165102 4.204430 3.293019 2.151280 2.772625 4.379187 3.373523 5.274042 4.466472 4.782158 5.300036 5.665765 0.000000 4.881229 8.612544 2.813135 2.074313 2.997039 2.847806 3.497197 2.880088 2.179347 1.096582 3.471323 4.241989 2.653999 4.129252 5.012332 5.125089 6.327705 6.418053 3.377174 6.924183 3.130604 3.051481 0.000000 4.599704 7.854534 3.205607 2.043706 4.351643 4.325262 5.226167 3.148173 2.188761 1.090853 4.300953 4.004460 3.124972 4.467706 4.593170 4.801161 5.725378 5.895619 4.903584 6.284193 4.847247 2.389064 1.775093 0.000000 4.055910 6.522324 2.636424 3.351723 2.066065 3.257414 3.937102 2.159434 3.976140 4.173957 1.091007 2.713411 4.780901 5.202337 3.532559 3.282664 4.578204 4.387553 2.705270 4.927282 4.108827 4.625764 4.368238 5.169935 0.000000 2.751986 6.650947 3.312484 2.710212 2.056258 2.558051 4.201081 2.176711 4.302834 3.861392 1.087398 2.776928 5.343084 6.163310 3.003854 3.920024 4.230897 4.931544 3.309241 5.048437 3.780662 4.957214 3.998029 4.704261 1.764055 0.000000 6.598421 9.242018 2.662264 3.754529 3.516062 3.985053 3.145212 3.693676 2.139217 2.757160 4.158333 5.001382 1.093824 2.161417 6.195165 5.329204 7.390153 6.672699 2.962430 7.585342 3.732894 3.052937 2.432072 3.496699 4.567022 5.098057 0.000000 6.992192 9.263734 3.330126 4.086803 4.910011 5.256806 4.803682 4.337851 2.117630 2.792405 5.269855 5.384608 1.094001 2.150987 6.507324 5.596012 7.581605 6.806819 4.621037 7.701766 5.154215 2.471834 2.831772 2.997883 5.762604 6.130780 1.751419 0.000000 7.211520 8.309807 2.710050 4.813120 4.594328 5.599200 4.709846 4.094421 2.831117 4.236148 4.670381 4.833924 2.172388 1.089521 6.222033 4.477095 7.102787 5.620577 3.964244 6.837964 5.595868 3.164815 4.459891 4.966317 4.538982 5.743371 2.522681 3.067722 0.000000 7.551853 8.310681 3.356063 5.058283 5.726407 6.559233 5.951281 4.667621 2.799673 4.243345 5.671848 5.209074 2.172425 1.091220 6.510557 4.771778 7.278088 5.758178 5.320822 6.943863 6.628285 2.586213 4.679570 4.610110 5.731944 6.664112 3.076017 2.517691 1.761691 0.000000 8.396689 9.763003 3.964078 5.685054 5.620036 6.356592 5.194323 5.328168 3.478050 4.716232 5.978437 6.222913 2.163805 1.089398 7.565157 5.982246 8.504029 7.116765 4.857190 8.298436 6.080456 3.761369 4.748312 5.225404 6.039068 7.027057 2.502017 2.481252 1.757653 1.759083 0.000000 4.866262 4.822874 2.329904 3.802366 4.598099 5.715524 6.092301 2.692150 3.225977 4.221238 3.603044 2.135912 4.185983 4.028064 3.361159 1.080629 3.838423 2.126531 4.895615 3.358540 6.452788 3.023223 5.013556 4.846318 3.314519 4.312646 4.730266 5.030239 3.509977 3.888361 5.067902 0.000000 2.768422 2.837018 5.796688 4.965171 6.593721 7.077586 8.732518 4.711351 6.431126 6.204500 5.235990 3.401538 7.912040 8.443472 2.142845 3.838453 1.080630 3.384349 7.700269 2.145204 8.334119 6.195746 7.037258 6.379495 5.390055 4.794143 8.305478 8.476020 8.154086 8.303295 9.526437 4.919045 0.000000 5.574876 2.851055 4.704067 5.609037 6.731954 7.794340 8.435407 4.663965 5.441982 6.256190 5.490375 3.404972 6.495355 6.217529 3.849792 2.145075 3.384451 1.080770 7.196019 2.145234 8.693469 4.937334 7.181509 6.649773 5.100278 5.866865 7.142404 7.210309 5.736324 5.801511 7.222278 2.452111 4.280020 0.000000 6.219872 8.762248 2.923348 4.318299 2.132504 3.215388 2.133593 3.491961 3.809185 4.297984 2.834527 4.663005 3.688080 3.956853 5.793771 4.983437 6.939496 6.271385 1.078650 7.136006 3.131511 4.750578 4.021050 5.373887 2.655500 3.782525 3.030956 4.681552 3.307871 4.870306 4.394464 4.463782 7.834633 6.757770 0.000000 6.542798 11.008186 5.274302 4.792556 3.106162 2.090205 2.142327 5.123742 5.373153 4.608890 4.434413 6.573119 5.330685 6.497005 7.159373 7.578880 8.535561 8.892901 3.114895 9.307341 1.078755 6.432387 3.629335 5.311707 5.147555 4.635339 4.403444 5.685107 6.482653 7.412813 6.766014 7.464605 9.106760 9.696822 4.143205 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4762832 0.1602988 0.1367495 0 0 0 0 0 0 0 0 0 0 0 0 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 5.382874 0.000000 4.595489 6.695851 0.000000 3.042753 6.723633 2.280346 0.000000 4.490489 8.226318 2.815416 2.911265 0.000000 4.605375 9.043881 3.853382 3.198435 1.359511 0.000000 6.563882 10.266540 4.072041 4.486073 2.194731 2.265782 0.000000 3.198139 6.089506 1.419348 1.418190 2.479070 3.322956 4.323231 0.000000 5.157384 7.400193 1.444563 2.311931 3.602088 4.294670 4.393131 2.324880 0.000000 4.452333 7.766544 2.295751 1.429476 3.245685 3.471015 4.130179 2.308984 1.523759 0.000000 3.429911 6.803914 2.379594 2.456330 1.448573 2.451342 3.602399 1.547325 3.492275 3.306457 0.000000 2.771712 4.558014 2.436875 2.411470 3.821977 4.659839 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4.719090 6.435806 4.736714 2.421803 1.788578 0.000000 4.073264 6.613914 2.619415 3.373179 2.078027 3.278146 3.980208 2.156518 3.970576 4.138331 1.091232 2.744644 4.774003 5.198416 3.557103 3.346186 4.622009 4.460601 2.743694 4.986078 4.142548 4.611190 4.223847 5.154434 0.000000 2.725610 6.703255 3.329318 2.740164 2.062190 2.556403 4.229565 2.176815 4.322651 3.856142 1.086730 2.779855 5.389936 6.201846 2.993714 3.949161 4.237755 4.967093 3.337134 5.069155 3.795796 4.939203 3.909789 4.701871 1.779084 0.000000 6.722805 9.279829 2.654309 3.822641 3.574892 4.185115 3.192170 3.731761 2.133800 2.772843 4.188791 5.032148 1.094305 2.170638 6.257869 5.312087 7.442782 6.658193 2.906818 7.599989 3.928155 3.056790 2.468037 3.489731 4.533160 5.148151 0.000000 7.133276 9.331134 3.351589 4.129129 4.945815 5.408957 4.792826 4.382339 2.125370 2.821443 5.303559 5.434608 1.096136 2.167497 6.592769 5.599338 7.661567 6.816287 4.553850 7.744539 5.277183 2.500010 2.923937 3.005127 5.755243 6.174886 1.759955 0.000000 7.228774 8.215471 2.665210 4.804614 4.698312 5.793055 4.918330 4.073126 2.806451 4.221310 4.689740 4.775539 2.172163 1.092453 6.174984 4.367297 7.032742 5.495582 4.081339 6.731304 5.835861 3.133688 4.449478 4.956410 4.513927 5.754767 2.524810 3.077000 0.000000 7.618980 8.277912 3.369200 5.058778 5.818808 6.738790 6.088310 4.684704 2.807107 4.259421 5.716482 5.205325 2.179545 1.094499 6.520999 4.719346 7.269990 5.691695 5.388893 6.899590 6.825048 2.598548 4.723942 4.632217 5.749436 6.697730 3.084467 2.526629 1.768046 0.000000 8.484940 9.719878 3.956814 5.725149 5.719935 6.575487 5.359689 5.350757 3.487137 4.746106 6.016678 6.218722 2.175909 1.092482 7.582932 5.917794 8.498905 7.036212 4.917009 8.246794 6.329702 3.782798 4.810572 5.251911 6.019363 7.068970 2.513741 2.511119 1.768796 1.767857 0.000000 4.902142 4.870094 2.296781 3.769831 4.653553 5.799235 6.173555 2.674543 3.191769 4.199965 3.639056 2.132851 4.127606 3.931480 3.369363 1.081811 3.855293 2.143323 4.958109 3.374301 6.544604 2.969696 4.941287 4.868013 3.371528 4.335404 4.661776 4.980472 3.371967 3.807675 4.964310 0.000000 2.789906 2.859906 5.842493 5.022063 6.619672 7.099248 8.773719 4.737344 6.510157 6.324814 5.257495 3.414575 7.982404 8.447604 2.150137 3.854571 1.081079 3.399364 7.741363 2.152037 8.365497 6.236955 7.103429 6.571905 5.428366 4.797142 8.373718 8.572943 8.090531 8.302469 9.533258 4.936356 0.000000 5.622371 2.871211 4.713329 5.615938 6.811534 7.889861 8.546124 4.679515 5.457908 6.300132 5.550447 3.420221 6.471932 6.126473 3.867023 2.156122 3.398348 1.081968 7.293435 2.150070 8.802618 4.932230 7.173864 6.754730 5.186323 5.912787 7.109718 7.199917 5.596841 5.715696 7.114421 2.481800 4.292512 0.000000 6.228397 8.864214 2.837301 4.238835 2.136557 3.238939 2.148327 3.452027 3.661390 4.080800 2.849274 4.677154 3.527643 3.904241 5.811557 5.031941 6.982868 6.340904 1.077973 7.196059 3.153991 4.632092 3.684790 5.143203 2.701986 3.814245 2.805261 4.492160 3.330445 4.846642 4.319666 4.505057 7.875751 6.848582 0.000000 6.537188 11.099112 5.394271 4.848932 3.131964 2.100310 2.155090 5.195984 5.477348 4.607354 4.471446 6.637531 5.537545 6.763894 7.194856 7.671179 8.577691 8.984223 3.137234 9.370936 1.079216 6.511913 3.593229 5.223455 5.178839 4.648074 4.655012 5.861864 6.758172 7.646883 7.073432 7.560723 9.133111 9.806355 4.166652 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4651504 0.1592788 0.1335766 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. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2006.5491743593 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 -0.0442967797 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2008.4678265231 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 -0.0446096302 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2009.0903530541 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 -0.0447230398 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2008.2544725292 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 -0.0447600911 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2008.6792404231 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 -0.0446900223 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2008.8662575933 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 -0.0446897937 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2008.7319902009 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 -0.0446947691 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2008.6571864569 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 -0.0446967009 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2008.6598237928 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 -0.0446980897 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2008.6824754304 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 -0.0447029211 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= 2.12D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.03D-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 -1777.41016045275 -1777.59441287509 -0.184252422337 -1777.87484067847 -0.280427803380 -1777.89401112800 -0.019170449536 -1777.91201233352 -0.018001205518 -1777.91283109861 -0.000818765086 -1777.91291020460 -0.000079105997 -1777.91291714677 -0.000006942162 -1777.91291780134 -0.000000654579 -1777.91291787045 -0.000000069101 -1777.91291787513 -0.000000004684 -1777.91291787664 -0.000000001508 -1777.91291787657 0.000000000063 -1777.91291787669 -0.000000000111 -1777.91291787673 -0.000000000041 -1777.91291787659 0.000000000137 -1777.91291788 16 1.772925950983e+03 -8.235262321466e+03 2.659546875242e+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. -3.67249348e-01 1.19282377e+00 5.28153853e-02 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 0.001936392 0.004056346 0.014355285 0.010501318 -0.009523323 -0.003950162 -0.001279787 0.006418446 -0.013771115 0.002123000 -0.003753896 0.014030396 0.008222048 -0.004885823 -0.007943670 0.005154813 -0.004252233 0.018176288 -0.011892958 0.008798909 -0.003576188 0.012176676 0.000921151 -0.003188412 -0.008898442 -0.005083491 0.000895034 -0.012329975 -0.001413302 0.002728886 0.008322255 0.001404724 -0.001092375 -0.000216337 -0.000025553 -0.000917238 -0.003117582 0.001334837 0.000926705 -0.000563450 0.000253041 -0.003422052 0.000631207 -0.001642091 -0.004337226 -0.003288423 0.000966878 -0.004511142 0.003690496 -0.002041633 0.003156498 -0.000891500 -0.000961687 -0.005345710 0.002031893 -0.000492062 -0.017128653 -0.004491488 0.004199468 0.001975038 -0.010300449 0.008444292 0.012230454 0.001617365 -0.000031440 -0.000110919 0.001639192 0.001600197 -0.000505648 0.000855450 -0.000737767 0.000570057 -0.001060846 -0.000802521 -0.001265763 -0.000834482 -0.001350785 0.000893222 0.001531993 0.000666477 0.000323726 -0.001175889 -0.001102688 0.001042008 0.002264918 0.000881124 0.000113760 0.000310024 -0.002308594 -0.000423800 -0.002018591 0.000901515 -0.000749098 -0.001613445 0.001227966 0.000537880 0.000363774 -0.000171244 0.000358226 0.000468036 -0.000618835 -0.000858551 0.000365299 -0.000993719 0.000254718 -0.000232501 0.000117317 0.000529540 0.018176288 0.005272611 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.91720852603 -1777.91720930547 -0.000000779444 -1777.91720929973 0.000000005735 -1777.91720931672 -0.000000016987 -1777.91720931729 -0.000000000568 -1777.91720931743 -0.000000000138 -1777.91720931747 -0.000000000039 -1777.91720931759 -0.000000000121 -1777.91720931739 0.000000000200 -1777.91720932 9 1.772273792709e+03 -8.202295182104e+03 2.643466407568e+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) PT89467.100S Tue Aug 31 23:08:22 2021 -3.03155136e-01 1.26387566e+00 3.57156812e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9172093 2.591E-9 8.61E-6 3.9121967,-6.8680316,2.9558349,8.5918645,0.4015688,-1.710468 C01 [X(C14H15Cl2N3O2)] -0.4204973 -0.7138381 -1.0020866 0.000000115 0.000001074 0.000005357 0.000007298 -0.000004972 -0.000003104 0.000006971 -0.000014534 -0.000003417 0.000008299 0.000000376 -0.000003726 -0.000013003 0.000004350 -0.000015414 -0.000023458 0.000020790 -0.000014896 0.000017759 -0.000020333 0.000012950 0.000002176 -0.000000229 0.000001890 0.000008680 -0.000007251 0.000012722 -0.000010763 0.000013236 -0.000005998 0.000000765 -0.000000748 -0.000007535 -0.000016441 0.000014857 0.000010284 -0.000004129 0.000005372 0.000005724 -0.000001465 0.000000397 -0.000006509 -0.000008401 -0.000000341 -0.000021131 0.000004693 -0.000005066 -0.000000834 0.000016305 -0.000006263 0.000015759 0.000009007 -0.000005205 -0.000000491 0.000006695 0.000002628 0.000031562 -0.000021559 0.000017975 -0.000000335 0.000010110 -0.000003045 -0.000010899 -0.000003322 0.000004002 -0.000001993 0.000003521 -0.000008088 -0.000000677 0.000000208 -0.000003740 -0.000003716 0.000001568 0.000002361 0.000003922 -0.000001813 -0.000001407 0.000002779 -0.000001839 -0.000004939 -0.000001906 0.000003066 -0.000001796 -0.000001719 -0.000002011 -0.000001800 0.000000576 0.000000044 0.000002018 0.000001233 0.000003095 -0.000002408 0.000001865 -0.000000449 0.000001402 -0.000000673 -0.000002063 0.000001186 -0.000004458 0.000000144 -0.000000103 0.000002797 0.000002398 -0.000000426 -0.000002259 -0.000002200 0.000000667 0.000002271 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-DEPAZ01 PAULAPLA Optimization etaconazole_RS CONF49 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 CONF49 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/CONF49/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 1.7576 1.7552 1.4193 1.4446 1.4182 1.4295 1.3595 1.4486 1.3526 1.322 1.3201 1.3645 1.5473 1.5326 1.5238 1.5175 1.0989 1.0958 1.0901 1.0912 1.0867 1.4021 1.3978 1.5307 1.0943 1.0961 1.0925 1.0945 1.0925 1.3934 1.3905 1.0818 1.3893 1.0811 1.3894 1.082 1.078 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 36 108.5382 108.3544 121.5765 109.4453 128.6352 102.5055 102.6583 106.9573 106.5843 111.2244 111.7749 109.5566 110.663 101.29 109.6232 108.4412 116.048 110.127 110.7222 102.9975 110.5455 107.9899 111.5655 113.6751 109.8154 111.6409 108.9957 108.0071 108.3933 110.2376 109.5426 123.7719 118.8136 117.4102 112.9188 108.4821 107.7269 110.4628 110.106 106.9256 110.6944 111.1601 110.9912 107.8899 108.1023 107.871 122.2171 116.3152 121.4675 122.1997 118.1105 119.689 119.1867 120.1374 120.6759 118.7051 120.8903 120.4045 110.399 122.6497 126.949 119.1441 119.8295 121.0262 114.9902 121.6855 123.3213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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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179.4501 59.3863 -60.5015 -170.5637 10.2094 -52.5297 128.2435 71.1608 -108.066 -33.8978 84.6909 -150.4686 -152.5019 -33.9132 90.9273 80.7297 -160.6816 -35.8411 62.5832 -60.2042 -175.6152 176.5127 53.7252 -61.6858 -57.0172 -179.8047 64.7843 -0.1527 -179.9973 179.0842 -0.7604 179.9628 -0.3717 0.6868 -179.6477 -60.419 59.471 179.535 61.2577 -178.8524 -58.7884 179.1298 -60.9802 59.0838 -179.5219 0.5209 0.3314 -179.6257 -0.18 179.7416 -179.8404 0.0813 -179.9401 0.2065 0.0168 -179.8366 179.8661 -0.2815 -0.0559 179.7965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00249 0.00340 0.00386 0.00427 0.00593 0.00746 0.00845 0.00885 0.01315 0.01746 0.01783 0.02115 0.02284 0.02406 0.02508 0.02709 0.03029 0.03420 0.03678 0.03679 0.03766 0.03861 0.04261 0.04391 0.04575 0.04609 0.04738 0.05182 0.05228 0.05768 0.06014 0.07128 0.07234 0.07429 0.08286 0.09086 0.09425 0.10117 0.10503 0.10726 0.10785 0.11294 0.11554 0.11583 0.11750 0.12188 0.12239 0.13392 0.14042 0.15211 0.15916 0.16061 0.16183 0.17394 0.18405 0.19369 0.20197 0.20439 0.21092 0.21503 0.21836 0.23290 0.23892 0.24781 0.24883 0.25649 0.25839 0.26273 0.28835 0.28865 0.30028 0.30286 0.31510 0.32114 0.32651 0.32957 0.33076 0.33234 0.33520 0.33711 0.34020 0.34216 0.34295 0.35127 0.35381 0.36046 0.36271 0.36483 0.36742 0.37119 0.37226 0.37939 0.40074 0.41254 0.42699 0.45135 0.45759 0.46334 0.50257 0.50899 0.52035 0.60074 Angle between quadratic step and forces= 73.36 degrees. 1 2 0.00015906 0.00000001 0.00000001 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 3.32132 3.31676 2.68218 2.72983 2.67999 2.70132 2.56910 2.73741 2.55608 2.49828 2.49455 2.57851 2.92402 2.89617 2.87949 2.86763 2.07661 2.07072 2.06006 2.06213 2.05362 2.64955 2.64142 2.89257 2.06794 2.07140 2.06444 2.06830 2.06449 2.63323 2.62763 2.04433 2.62532 2.04294 2.62563 2.04462 2.03707 2.03942 1.89435 1.89114 2.12191 1.91018 2.24511 1.78906 1.79173 1.86676 1.86025 1.94123 1.95084 1.91212 1.93143 1.76784 1.91329 1.89266 2.02542 1.92208 1.93247 1.79765 1.92938 1.88478 1.94719 1.98400 1.91664 1.94850 1.90233 1.88508 1.89182 1.92401 1.91188 2.16023 2.07369 2.04920 1.97080 1.89337 1.88019 1.92794 1.92171 1.86620 1.93198 1.94011 1.93716 1.88303 1.88674 1.88270 2.13309 2.03008 2.12001 2.13279 2.06142 2.08897 2.08020 2.09679 2.10619 2.07180 2.10993 2.10145 1.92683 2.14064 2.21568 2.07946 2.09142 2.11231 2.00696 2.12381 2.15236 -0.22105 -2.31022 1.86624 0.50143 2.65050 -1.52102 -0.18318 1.84671 -2.28912 0.48606 -1.59609 2.59000 -3.04037 -0.00661 1.62277 -2.57110 -0.49521 -1.38854 0.70078 2.77667 0.00757 -3.12504 3.03152 -0.10110 0.00375 -3.12709 -0.00487 3.12727 0.00059 3.13123 1.01900 -1.07651 3.11424 -1.01483 -3.11034 1.08041 3.13200 1.03649 -1.05595 -2.97690 0.17819 -0.91682 2.23827 1.24199 -1.88611 -0.59163 1.47814 -2.62617 -2.66166 -0.59190 1.58698 1.40900 -2.80442 -0.62554 1.09228 -1.05076 -3.06506 3.08073 0.93768 -1.07662 -0.99514 -3.13818 1.13070 -0.00266 -3.14155 3.12561 -0.01327 3.14094 -0.00649 0.01199 -3.13544 -1.05451 1.03796 3.13348 1.06915 -3.12156 -1.02605 3.12640 -1.06431 1.03121 -3.13325 0.00909 0.00578 -3.13506 -0.00314 3.13708 -3.13881 0.00142 -3.14055 0.00360 0.00029 -3.13874 3.13926 -0.00491 -0.00098 3.13804 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 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 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 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 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 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 0.00001 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 0.00004 0.00006 -0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00006 -0.00004 -0.00003 -0.00005 0.00000 -0.00005 -0.00003 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00009 -0.00005 -0.00003 -0.00000 -0.00002 0.00004 0.00004 -0.00000 -0.00005 0.00003 -0.00005 0.00001 -0.00001 -0.00000 0.00004 -0.00006 0.00002 0.00003 0.00002 -0.00005 0.00007 -0.00008 -0.00000 0.00001 0.00002 -0.00003 0.00001 0.00004 -0.00004 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00005 0.00001 -0.00001 0.00000 -0.00006 0.00005 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00005 -0.00002 0.00000 0.00001 0.00013 0.00012 0.00011 -0.00013 -0.00015 -0.00019 -0.00006 0.00003 -0.00002 -0.00002 -0.00007 -0.00009 -0.00012 0.00003 0.00031 0.00044 0.00042 0.00013 0.00026 0.00024 -0.00006 -0.00006 0.00011 0.00011 0.00000 -0.00003 0.00005 0.00005 -0.00003 -0.00000 -0.00005 -0.00015 -0.00014 -0.00010 -0.00020 -0.00019 -0.00006 -0.00016 -0.00015 0.00004 0.00006 0.00003 0.00005 -0.00003 -0.00001 0.00009 0.00011 0.00012 0.00004 0.00005 0.00007 0.00012 0.00013 0.00015 -0.00011 -0.00014 -0.00015 -0.00006 -0.00009 -0.00010 -0.00010 -0.00013 -0.00014 0.00006 0.00005 0.00004 0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00004 0.00004 0.00004 0.00006 -0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00006 -0.00004 -0.00003 -0.00005 0.00000 -0.00005 -0.00003 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00009 -0.00005 -0.00003 -0.00000 -0.00002 0.00004 0.00004 -0.00000 -0.00005 0.00003 -0.00005 0.00001 -0.00001 -0.00000 0.00004 -0.00006 0.00002 0.00003 0.00002 -0.00005 0.00007 -0.00008 -0.00000 0.00001 0.00002 -0.00003 0.00001 0.00004 -0.00004 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00005 0.00001 -0.00001 0.00000 -0.00006 0.00005 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00005 -0.00002 0.00000 0.00001 0.00013 0.00012 0.00011 -0.00013 -0.00015 -0.00019 -0.00006 0.00003 -0.00002 -0.00002 -0.00007 -0.00009 -0.00012 0.00003 0.00031 0.00044 0.00042 0.00013 0.00026 0.00024 -0.00006 -0.00006 0.00011 0.00011 0.00000 -0.00003 0.00005 0.00005 -0.00003 -0.00000 -0.00005 -0.00015 -0.00014 -0.00010 -0.00020 -0.00019 -0.00006 -0.00016 -0.00015 0.00004 0.00006 0.00003 0.00005 -0.00003 -0.00001 0.00009 0.00011 0.00012 0.00004 0.00005 0.00007 0.00012 0.00013 0.00015 -0.00011 -0.00014 -0.00015 -0.00006 -0.00009 -0.00010 -0.00010 -0.00013 -0.00014 0.00006 0.00005 0.00004 0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00004 0.00004 3.32136 3.31682 2.68217 2.72983 2.67997 2.70133 2.56911 2.73741 2.55602 2.49824 2.49453 2.57847 2.92402 2.89612 2.87945 2.86765 2.07660 2.07069 2.06007 2.06212 2.05363 2.64954 2.64144 2.89258 2.06792 2.07139 2.06443 2.06830 2.06448 2.63324 2.62763 2.04433 2.62532 2.04293 2.62560 2.04462 2.03708 2.03943 1.89436 1.89114 2.12192 1.91016 2.24513 1.78908 1.79174 1.86677 1.86034 1.94119 1.95081 1.91212 1.93141 1.76788 1.91333 1.89265 2.02537 1.92211 1.93241 1.79765 1.92937 1.88478 1.94723 1.98394 1.91666 1.94853 1.90236 1.88503 1.89189 1.92393 1.91187 2.16024 2.07371 2.04916 1.97082 1.89341 1.88015 1.92794 1.92169 1.86621 1.93199 1.94010 1.93715 1.88304 1.88675 1.88271 2.13309 2.03004 2.12006 2.13279 2.06141 2.08897 2.08014 2.09684 2.10621 2.07178 2.10994 2.10146 1.92684 2.14062 2.21569 2.07944 2.09139 2.11235 2.00694 2.12382 2.15238 -0.22092 -2.31010 1.86635 0.50129 2.65035 -1.52121 -0.18324 1.84674 -2.28913 0.48604 -1.59616 2.58992 -3.04049 -0.00657 1.62308 -2.57066 -0.49479 -1.38841 0.70103 2.77691 0.00752 -3.12510 3.03163 -0.10099 0.00375 -3.12712 -0.00481 3.12732 0.00055 3.13123 1.01895 -1.07665 3.11410 -1.01493 -3.11054 1.08022 3.13194 1.03633 -1.05610 -2.97686 0.17825 -0.91679 2.23832 1.24196 -1.88612 -0.59153 1.47824 -2.62605 -2.66162 -0.59184 1.58705 1.40912 -2.80429 -0.62539 1.09218 -1.05091 -3.06522 3.08067 0.93759 -1.07672 -0.99523 -3.13832 1.13056 -0.00260 -3.14150 3.12565 -0.01324 3.14091 -0.00650 0.01197 -3.13544 -1.05453 1.03795 3.13345 1.06919 -3.12152 -1.02602 3.12644 -1.06427 1.03124 -3.13328 0.00906 0.00577 -3.13508 -0.00316 3.13706 -3.13883 0.00138 -3.14056 0.00359 0.00028 -3.13875 3.13928 -0.00488 -0.00094 3.13808 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.000867 0.000159 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.148758e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.7576 1.7552 1.4193 1.4446 1.4182 1.4295 1.3595 1.4486 1.3526 1.322 1.3201 1.3645 1.5473 1.5326 1.5238 1.5175 1.0989 1.0958 1.0901 1.0912 1.0867 1.4021 1.3978 1.5307 1.0943 1.0961 1.0925 1.0945 1.0925 1.3934 1.3905 1.0818 1.3893 1.0811 1.3894 1.082 1.078 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 36 108.5382 108.3544 121.5765 109.4453 128.6352 102.5055 102.6583 106.9573 106.5843 111.2244 111.7749 109.5566 110.663 101.29 109.6232 108.4412 116.048 110.127 110.7222 102.9975 110.5455 107.9899 111.5655 113.6751 109.8154 111.6409 108.9957 108.0071 108.3933 110.2376 109.5426 123.7719 118.8136 117.4102 112.9188 108.4821 107.7269 110.4628 110.106 106.9256 110.6944 111.1601 110.9912 107.8899 108.1023 107.871 122.2171 116.3152 121.4675 122.1997 118.1105 119.689 119.1867 120.1374 120.6759 118.7051 120.8903 120.4045 110.399 122.6497 126.949 119.1441 119.8295 121.0262 114.9902 121.6855 123.3213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -12.6654 -132.3658 106.9278 28.7298 151.8624 -87.1482 -10.4953 105.8085 -131.1567 27.8494 -91.4494 148.3963 -174.2004 -0.3785 92.9778 -147.3131 -28.3732 -79.5576 40.1515 159.0915 0.434 -179.0518 173.6934 -5.7923 0.2151 -179.1689 -0.279 179.1792 0.0337 179.4063 58.3845 -61.6793 178.4328 -58.1456 -178.2094 61.9028 179.4501 59.3863 -60.5015 -170.5637 10.2094 -52.5297 128.2435 71.1608 -108.066 -33.8978 84.6909 -150.4686 -152.5019 -33.9132 90.9273 80.7297 -160.6816 -35.8411 62.5832 -60.2042 -175.6152 176.5127 53.7252 -61.6858 -57.0172 -179.8047 64.7843 -0.1527 -179.9973 179.0842 -0.7604 179.9628 -0.3717 0.6868 -179.6477 -60.419 59.471 179.535 61.2577 -178.8524 -58.7884 179.1298 -60.9802 59.0838 -179.5219 0.5209 0.3314 -179.6257 -0.18 179.7416 -179.8404 0.0813 -179.9401 0.2065 0.0168 -179.8366 179.8661 -0.2815 -0.0559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2008.6824754304 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 -0.0447029211 0.000000 5.382874 0.000000 4.595489 6.695851 0.000000 3.042753 6.723633 2.280346 0.000000 4.490489 8.226318 2.815416 2.911265 0.000000 4.605375 9.043881 3.853382 3.198435 1.359511 0.000000 6.563882 10.266540 4.072041 4.486073 2.194731 2.265782 0.000000 3.198139 6.089506 1.419348 1.418190 2.479070 3.322956 4.323231 0.000000 5.157384 7.400193 1.444563 2.311931 3.602088 4.294670 4.393131 2.324880 0.000000 4.452333 7.766544 2.295751 1.429476 3.245685 3.471015 4.130179 2.308984 1.523759 0.000000 3.429911 6.803914 2.379594 2.456330 1.448573 2.451342 3.602399 1.547325 3.492275 3.306457 0.000000 2.771712 4.558014 2.436875 2.411470 3.821977 4.659839 5.793166 1.532586 3.313298 3.489443 2.533108 0.000000 6.594330 8.692029 2.421133 3.670945 4.153768 4.834045 4.188631 3.610048 1.517484 2.579798 4.439557 4.692794 0.000000 7.472128 8.669295 2.970810 4.790190 5.062145 5.981560 5.102472 4.366175 2.540640 3.931683 5.168830 5.155406 1.530682 0.000000 1.757564 4.013324 3.759851 3.002493 4.581615 5.160652 6.690227 2.589141 4.490707 4.316784 3.245432 1.402081 5.945201 6.515781 0.000000 4.041808 4.013287 2.731283 3.535501 4.733045 5.762894 6.522083 2.523398 3.620661 4.292114 3.502965 1.397779 4.810283 4.854259 2.392496 0.000000 2.683674 2.717648 4.865204 4.321717 5.903007 6.528337 8.022519 3.866881 5.584906 5.565718 4.511608 2.438700 7.025608 7.414184 1.393444 2.773499 0.000000 4.540677 2.727107 4.114885 4.713232 6.022326 7.018770 7.880293 3.824522 4.906060 5.547361 4.702937 2.441023 6.084829 5.990002 2.785057 1.390483 2.418755 0.000000 5.773469 9.063507 3.016005 3.800056 1.352617 2.214092 1.320059 3.291660 3.684051 3.680831 2.524804 4.676139 3.721081 4.465976 5.656647 5.312198 6.933176 6.651371 0.000000 3.987152 1.755152 4.991864 5.013761 6.504899 7.331496 8.532410 4.334415 5.742228 6.072397 5.100409 2.802893 7.070656 7.175164 2.399958 2.391607 1.389261 1.389421 7.347975 0.000000 5.898303 10.190489 4.417139 4.114719 2.091506 1.322032 1.364490 4.260591 4.664370 3.955348 3.484078 5.712528 4.794090 5.941332 6.367128 6.685614 7.741854 8.007780 2.096141 8.456342 0.000000 5.282422 6.867297 2.073316 2.735887 4.558211 5.253623 5.489884 2.791251 1.098896 2.163742 4.196363 3.297564 2.165738 2.779996 4.408006 3.356604 5.306853 4.464270 4.733484 5.315953 5.719161 0.000000 4.960474 8.674911 2.767545 2.084125 2.819101 2.797161 3.250400 2.836358 2.179453 1.095776 3.355069 4.236532 2.704500 4.169923 5.049107 5.100738 6.374724 6.416388 3.093257 6.948372 3.018162 3.065791 0.000000 4.775011 8.046817 3.240630 2.048019 4.262531 4.291322 5.029413 3.187541 2.200973 1.090139 4.287247 4.107459 3.131333 4.484709 4.747415 4.883964 5.898620 6.011455 4.719090 6.435806 4.736714 2.421803 1.788578 0.000000 4.073264 6.613914 2.619415 3.373179 2.078027 3.278146 3.980208 2.156518 3.970576 4.138331 1.091232 2.744644 4.774003 5.198416 3.557103 3.346186 4.622009 4.460601 2.743694 4.986078 4.142548 4.611190 4.223847 5.154434 0.000000 2.725610 6.703255 3.329318 2.740164 2.062190 2.556403 4.229565 2.176815 4.322651 3.856142 1.086730 2.779855 5.389936 6.201846 2.993714 3.949161 4.237755 4.967093 3.337134 5.069155 3.795796 4.939203 3.909789 4.701871 1.779084 0.000000 6.722805 9.279829 2.654309 3.822641 3.574892 4.185115 3.192170 3.731761 2.133800 2.772843 4.188791 5.032148 1.094305 2.170638 6.257869 5.312087 7.442782 6.658193 2.906818 7.599989 3.928155 3.056790 2.468037 3.489731 4.533160 5.148151 0.000000 7.133276 9.331134 3.351589 4.129129 4.945815 5.408957 4.792826 4.382339 2.125370 2.821443 5.303559 5.434608 1.096136 2.167497 6.592769 5.599338 7.661567 6.816287 4.553850 7.744539 5.277183 2.500010 2.923937 3.005127 5.755243 6.174886 1.759955 0.000000 7.228774 8.215471 2.665210 4.804614 4.698312 5.793055 4.918330 4.073126 2.806451 4.221310 4.689740 4.775539 2.172163 1.092453 6.174984 4.367297 7.032742 5.495582 4.081339 6.731304 5.835861 3.133688 4.449478 4.956410 4.513927 5.754767 2.524810 3.077000 0.000000 7.618980 8.277912 3.369200 5.058778 5.818808 6.738790 6.088310 4.684704 2.807107 4.259421 5.716482 5.205325 2.179545 1.094499 6.520999 4.719346 7.269990 5.691695 5.388893 6.899590 6.825048 2.598548 4.723942 4.632217 5.749436 6.697730 3.084467 2.526629 1.768046 0.000000 8.484940 9.719878 3.956814 5.725149 5.719935 6.575487 5.359689 5.350757 3.487137 4.746106 6.016678 6.218722 2.175909 1.092482 7.582932 5.917794 8.498905 7.036212 4.917009 8.246794 6.329702 3.782798 4.810572 5.251911 6.019363 7.068970 2.513741 2.511119 1.768796 1.767857 0.000000 4.902142 4.870094 2.296781 3.769831 4.653553 5.799235 6.173555 2.674543 3.191769 4.199965 3.639056 2.132851 4.127606 3.931480 3.369363 1.081811 3.855293 2.143323 4.958109 3.374301 6.544604 2.969696 4.941287 4.868013 3.371528 4.335404 4.661776 4.980472 3.371967 3.807675 4.964310 0.000000 2.789906 2.859906 5.842493 5.022063 6.619672 7.099248 8.773719 4.737344 6.510157 6.324814 5.257495 3.414575 7.982404 8.447604 2.150137 3.854571 1.081079 3.399364 7.741363 2.152037 8.365497 6.236955 7.103429 6.571905 5.428366 4.797142 8.373718 8.572943 8.090531 8.302469 9.533258 4.936356 0.000000 5.622371 2.871211 4.713329 5.615938 6.811534 7.889861 8.546124 4.679515 5.457908 6.300132 5.550447 3.420221 6.471932 6.126473 3.867023 2.156122 3.398348 1.081968 7.293435 2.150070 8.802618 4.932230 7.173864 6.754730 5.186323 5.912787 7.109718 7.199917 5.596841 5.715696 7.114421 2.481800 4.292512 0.000000 6.228397 8.864214 2.837301 4.238835 2.136557 3.238939 2.148327 3.452027 3.661390 4.080800 2.849274 4.677154 3.527643 3.904241 5.811557 5.031941 6.982868 6.340904 1.077973 7.196059 3.153991 4.632092 3.684790 5.143203 2.701986 3.814245 2.805261 4.492160 3.330445 4.846642 4.319666 4.505057 7.875751 6.848582 0.000000 6.537188 11.099112 5.394271 4.848932 3.131964 2.100310 2.155090 5.195984 5.477348 4.607354 4.471446 6.637531 5.537545 6.763894 7.194856 7.671179 8.577691 8.984223 3.137234 9.370936 1.079216 6.511913 3.593229 5.223455 5.178839 4.648074 4.655012 5.861864 6.758172 7.646883 7.073432 7.560723 9.133111 9.806355 4.166652 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4651504 0.1592788 0.1335766 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= 2.12D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.03D-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 -1777.91720931742 -1777.91720932 1 1.772273793127e+03 -8.202295181760e+03 2.643466406806e+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 79.56% of shell-pairs survive, threshold= 0.20 IRatSp=80. 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 6.97D+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= 5.74D+01 1.35D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 5.17D-01 5.85D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.93D-03 3.68D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 8.76D-06 2.56D-04. 101 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.61D-08 1.21D-05. 45 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.28D-11 3.47D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.01D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 689 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.990 -6.896 208.015 8.782 -18.941 151.543 373.249 -7.694 327.306 13.193 -47.449 245.046 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT71357.700S Wed Sep 1 00:31:52 2021 -3.03154458e-01 1.26387559e+00 3.57159242e-02 2.76989855e+02 -6.89550848e+00 2.08015003e+02 8.78209981e+00 -1.89410938e+01 1.51543454e+02 -4.6088 -1.3060 0.0005 0.0013 0.0016 1.8232 28.3980 37.9526 45.1733 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 28.3957 37.9476 45.1725 64.9606 74.0673 86.0303 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0.000000122 0.000001074 0.000005361 0.000007300 -0.000004973 -0.000003103 0.000006968 -0.000014531 -0.000003426 0.000008296 0.000000381 -0.000003738 -0.000012996 0.000004349 -0.000015410 -0.000023463 0.000020793 -0.000014900 0.000017758 -0.000020332 0.000012962 0.000002188 -0.000000245 0.000001927 0.000008674 -0.000007251 0.000012716 -0.000010753 0.000013237 -0.000005990 0.000000773 -0.000000757 -0.000007542 -0.000016442 0.000014853 0.000010276 -0.000004131 0.000005376 0.000005720 -0.000001463 0.000000400 -0.000006511 -0.000008436 -0.000000321 -0.000021144 0.000004685 -0.000005048 -0.000000807 0.000016299 -0.000006255 0.000015760 0.000008994 -0.000005193 -0.000000492 0.000006692 0.000002628 0.000031566 -0.000021530 0.000017945 -0.000000353 0.000010105 -0.000003041 -0.000010902 -0.000003321 0.000004002 -0.000001994 0.000003519 -0.000008088 -0.000000678 0.000000206 -0.000003739 -0.000003717 0.000001568 0.000002361 0.000003922 -0.000001815 -0.000001406 0.000002777 -0.000001839 -0.000004940 -0.000001906 0.000003065 -0.000001797 -0.000001718 -0.000002012 -0.000001801 0.000000577 0.000000044 0.000002017 0.000001233 0.000003095 -0.000002408 0.000001866 -0.000000444 0.000001399 -0.000000671 -0.000002056 0.000001183 -0.000004453 0.000000146 -0.000000106 0.000002794 0.000002398 -0.000000427 -0.000002266 -0.000002196 0.000000663 0.000002264 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 1-Sep-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=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 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/CONF49/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 CONF49 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 2008.6824754304 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 -0.0447029211 0.000000 5.382874 0.000000 4.595489 6.695851 0.000000 3.042753 6.723633 2.280346 0.000000 4.490489 8.226318 2.815416 2.911265 0.000000 4.605375 9.043881 3.853382 3.198435 1.359511 0.000000 6.563882 10.266540 4.072041 4.486073 2.194731 2.265782 0.000000 3.198139 6.089506 1.419348 1.418190 2.479070 3.322956 4.323231 0.000000 5.157384 7.400193 1.444563 2.311931 3.602088 4.294670 4.393131 2.324880 0.000000 4.452333 7.766544 2.295751 1.429476 3.245685 3.471015 4.130179 2.308984 1.523759 0.000000 3.429911 6.803914 2.379594 2.456330 1.448573 2.451342 3.602399 1.547325 3.492275 3.306457 0.000000 2.771712 4.558014 2.436875 2.411470 3.821977 4.659839 5.793166 1.532586 3.313298 3.489443 2.533108 0.000000 6.594330 8.692029 2.421133 3.670945 4.153768 4.834045 4.188631 3.610048 1.517484 2.579798 4.439557 4.692794 0.000000 7.472128 8.669295 2.970810 4.790190 5.062145 5.981560 5.102472 4.366175 2.540640 3.931683 5.168830 5.155406 1.530682 0.000000 1.757564 4.013324 3.759851 3.002493 4.581615 5.160652 6.690227 2.589141 4.490707 4.316784 3.245432 1.402081 5.945201 6.515781 0.000000 4.041808 4.013287 2.731283 3.535501 4.733045 5.762894 6.522083 2.523398 3.620661 4.292114 3.502965 1.397779 4.810283 4.854259 2.392496 0.000000 2.683674 2.717648 4.865204 4.321717 5.903007 6.528337 8.022519 3.866881 5.584906 5.565718 4.511608 2.438700 7.025608 7.414184 1.393444 2.773499 0.000000 4.540677 2.727107 4.114885 4.713232 6.022326 7.018770 7.880293 3.824522 4.906060 5.547361 4.702937 2.441023 6.084829 5.990002 2.785057 1.390483 2.418755 0.000000 5.773469 9.063507 3.016005 3.800056 1.352617 2.214092 1.320059 3.291660 3.684051 3.680831 2.524804 4.676139 3.721081 4.465976 5.656647 5.312198 6.933176 6.651371 0.000000 3.987152 1.755152 4.991864 5.013761 6.504899 7.331496 8.532410 4.334415 5.742228 6.072397 5.100409 2.802893 7.070656 7.175164 2.399958 2.391607 1.389261 1.389421 7.347975 0.000000 5.898303 10.190489 4.417139 4.114719 2.091506 1.322032 1.364490 4.260591 4.664370 3.955348 3.484078 5.712528 4.794090 5.941332 6.367128 6.685614 7.741854 8.007780 2.096141 8.456342 0.000000 5.282422 6.867297 2.073316 2.735887 4.558211 5.253623 5.489884 2.791251 1.098896 2.163742 4.196363 3.297564 2.165738 2.779996 4.408006 3.356604 5.306853 4.464270 4.733484 5.315953 5.719161 0.000000 4.960474 8.674911 2.767545 2.084125 2.819101 2.797161 3.250400 2.836358 2.179453 1.095776 3.355069 4.236532 2.704500 4.169923 5.049107 5.100738 6.374724 6.416388 3.093257 6.948372 3.018162 3.065791 0.000000 4.775011 8.046817 3.240630 2.048019 4.262531 4.291322 5.029413 3.187541 2.200973 1.090139 4.287247 4.107459 3.131333 4.484709 4.747415 4.883964 5.898620 6.011455 4.719090 6.435806 4.736714 2.421803 1.788578 0.000000 4.073264 6.613914 2.619415 3.373179 2.078027 3.278146 3.980208 2.156518 3.970576 4.138331 1.091232 2.744644 4.774003 5.198416 3.557103 3.346186 4.622009 4.460601 2.743694 4.986078 4.142548 4.611190 4.223847 5.154434 0.000000 2.725610 6.703255 3.329318 2.740164 2.062190 2.556403 4.229565 2.176815 4.322651 3.856142 1.086730 2.779855 5.389936 6.201846 2.993714 3.949161 4.237755 4.967093 3.337134 5.069155 3.795796 4.939203 3.909789 4.701871 1.779084 0.000000 6.722805 9.279829 2.654309 3.822641 3.574892 4.185115 3.192170 3.731761 2.133800 2.772843 4.188791 5.032148 1.094305 2.170638 6.257869 5.312087 7.442782 6.658193 2.906818 7.599989 3.928155 3.056790 2.468037 3.489731 4.533160 5.148151 0.000000 7.133276 9.331134 3.351589 4.129129 4.945815 5.408957 4.792826 4.382339 2.125370 2.821443 5.303559 5.434608 1.096136 2.167497 6.592769 5.599338 7.661567 6.816287 4.553850 7.744539 5.277183 2.500010 2.923937 3.005127 5.755243 6.174886 1.759955 0.000000 7.228774 8.215471 2.665210 4.804614 4.698312 5.793055 4.918330 4.073126 2.806451 4.221310 4.689740 4.775539 2.172163 1.092453 6.174984 4.367297 7.032742 5.495582 4.081339 6.731304 5.835861 3.133688 4.449478 4.956410 4.513927 5.754767 2.524810 3.077000 0.000000 7.618980 8.277912 3.369200 5.058778 5.818808 6.738790 6.088310 4.684704 2.807107 4.259421 5.716482 5.205325 2.179545 1.094499 6.520999 4.719346 7.269990 5.691695 5.388893 6.899590 6.825048 2.598548 4.723942 4.632217 5.749436 6.697730 3.084467 2.526629 1.768046 0.000000 8.484940 9.719878 3.956814 5.725149 5.719935 6.575487 5.359689 5.350757 3.487137 4.746106 6.016678 6.218722 2.175909 1.092482 7.582932 5.917794 8.498905 7.036212 4.917009 8.246794 6.329702 3.782798 4.810572 5.251911 6.019363 7.068970 2.513741 2.511119 1.768796 1.767857 0.000000 4.902142 4.870094 2.296781 3.769831 4.653553 5.799235 6.173555 2.674543 3.191769 4.199965 3.639056 2.132851 4.127606 3.931480 3.369363 1.081811 3.855293 2.143323 4.958109 3.374301 6.544604 2.969696 4.941287 4.868013 3.371528 4.335404 4.661776 4.980472 3.371967 3.807675 4.964310 0.000000 2.789906 2.859906 5.842493 5.022063 6.619672 7.099248 8.773719 4.737344 6.510157 6.324814 5.257495 3.414575 7.982404 8.447604 2.150137 3.854571 1.081079 3.399364 7.741363 2.152037 8.365497 6.236955 7.103429 6.571905 5.428366 4.797142 8.373718 8.572943 8.090531 8.302469 9.533258 4.936356 0.000000 5.622371 2.871211 4.713329 5.615938 6.811534 7.889861 8.546124 4.679515 5.457908 6.300132 5.550447 3.420221 6.471932 6.126473 3.867023 2.156122 3.398348 1.081968 7.293435 2.150070 8.802618 4.932230 7.173864 6.754730 5.186323 5.912787 7.109718 7.199917 5.596841 5.715696 7.114421 2.481800 4.292512 0.000000 6.228397 8.864214 2.837301 4.238835 2.136557 3.238939 2.148327 3.452027 3.661390 4.080800 2.849274 4.677154 3.527643 3.904241 5.811557 5.031941 6.982868 6.340904 1.077973 7.196059 3.153991 4.632092 3.684790 5.143203 2.701986 3.814245 2.805261 4.492160 3.330445 4.846642 4.319666 4.505057 7.875751 6.848582 0.000000 6.537188 11.099112 5.394271 4.848932 3.131964 2.100310 2.155090 5.195984 5.477348 4.607354 4.471446 6.637531 5.537545 6.763894 7.194856 7.671179 8.577691 8.984223 3.137234 9.370936 1.079216 6.511913 3.593229 5.223455 5.178839 4.648074 4.655012 5.861864 6.758172 7.646883 7.073432 7.560723 9.133111 9.806355 4.166652 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4651504 0.1592788 0.1335766 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= 2.12D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.03D-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 -1777.91720931736 -1777.91720932 1 1.772273792755e+03 -8.202295181666e+03 2.643466407084e+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. PT1003.200S Wed Sep 1 00:33:18 2021 GINC-DEPAZ01 PAULAPLA 01-Sep-2021 0 Wavefunction etaconazole_RS CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9172093 RMSD=4.560e-09 Dipole=-0.4204968,-0.7138384,-1.0020869 Quadrupole=3.9121982,-6.868032,2.9558338,8.5918623,0.401569,-1.7104684 PG=C01 [X(C14H15Cl2N3O2)] 0 1.8006465158 -0.4821158532 2.3176407378 0 3.9629438116 -3.6033115968 -1.4978457711 0 -1.359789051 0.4142230406 -0.8958845049 0 -1.0421010543 -0.0952584325 1.3039971984 0 -0.8423695816 2.7280325966 0.6223806108 0 -1.1345277765 3.0434735936 1.9121131784 0 -2.60289883 4.0326223589 0.4981692742 0 -0.3802260785 0.3429609781 0.1287744531 0 -2.5529898105 -0.2592625652 -0.4382258408 0 -2.4514574571 -0.0551997295 1.0683903035 0 0.1933166557 1.7708163843 0.2915423199 0 0.7310654312 -0.6481250777 -0.2339914185 0 -3.7702866459 0.346341889 -1.1121626129 0 -3.7577315264 0.1728545212 -2.6329293827 0 1.7255303376 -1.0661141087 0.6616407896 0 0.7780764299 -1.161622411 -1.5331821248 0 2.7145055952 -1.970584275 0.2801352434 0 1.7554099702 -2.0638840253 -1.9383792776 0 -1.7347576316 3.3248921684 -0.2004043117 0 2.7176755659 -2.4628996019 -1.0189650943 0 -2.191909599 3.8264192451 1.7828484072 0 -2.4645853026 -1.3271297623 -0.6819812851 0 -2.8648250531 0.9129899665 1.3724636174 0 -2.9129155421 -0.8532219776 1.6503016044 0 0.6600650492 2.0638327362 -0.6503042784 0 0.9345780994 1.7898700993 1.0859923488 0 -3.8209045469 1.4072116081 -0.8485412776 0 -4.6600102747 -0.1312439695 -0.685762645 0 -2.8822637825 0.6588848165 -3.0697184441 0 -3.7276519538 -0.8856744123 -2.909587564 0 -4.6503811721 0.6121110518 -3.0843136489 0 0.0195899903 -0.8421620105 -2.2352925012 0 3.4675346978 -2.2829079036 0.9901585311 0 1.7693269784 -2.4512038187 -2.948550018 0 -1.7091646568 3.2047848285 -1.2713593112 0 -2.6765549801 4.2703921023 2.6388353438 Gaussian 16 1-Sep-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=checkguess=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/CONF49/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 CONF49 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 2008.6824754304 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 -0.0447029211 0.000000 5.382874 0.000000 4.595489 6.695851 0.000000 3.042753 6.723633 2.280346 0.000000 4.490489 8.226318 2.815416 2.911265 0.000000 4.605375 9.043881 3.853382 3.198435 1.359511 0.000000 6.563882 10.266540 4.072041 4.486073 2.194731 2.265782 0.000000 3.198139 6.089506 1.419348 1.418190 2.479070 3.322956 4.323231 0.000000 5.157384 7.400193 1.444563 2.311931 3.602088 4.294670 4.393131 2.324880 0.000000 4.452333 7.766544 2.295751 1.429476 3.245685 3.471015 4.130179 2.308984 1.523759 0.000000 3.429911 6.803914 2.379594 2.456330 1.448573 2.451342 3.602399 1.547325 3.492275 3.306457 0.000000 2.771712 4.558014 2.436875 2.411470 3.821977 4.659839 5.793166 1.532586 3.313298 3.489443 2.533108 0.000000 6.594330 8.692029 2.421133 3.670945 4.153768 4.834045 4.188631 3.610048 1.517484 2.579798 4.439557 4.692794 0.000000 7.472128 8.669295 2.970810 4.790190 5.062145 5.981560 5.102472 4.366175 2.540640 3.931683 5.168830 5.155406 1.530682 0.000000 1.757564 4.013324 3.759851 3.002493 4.581615 5.160652 6.690227 2.589141 4.490707 4.316784 3.245432 1.402081 5.945201 6.515781 0.000000 4.041808 4.013287 2.731283 3.535501 4.733045 5.762894 6.522083 2.523398 3.620661 4.292114 3.502965 1.397779 4.810283 4.854259 2.392496 0.000000 2.683674 2.717648 4.865204 4.321717 5.903007 6.528337 8.022519 3.866881 5.584906 5.565718 4.511608 2.438700 7.025608 7.414184 1.393444 2.773499 0.000000 4.540677 2.727107 4.114885 4.713232 6.022326 7.018770 7.880293 3.824522 4.906060 5.547361 4.702937 2.441023 6.084829 5.990002 2.785057 1.390483 2.418755 0.000000 5.773469 9.063507 3.016005 3.800056 1.352617 2.214092 1.320059 3.291660 3.684051 3.680831 2.524804 4.676139 3.721081 4.465976 5.656647 5.312198 6.933176 6.651371 0.000000 3.987152 1.755152 4.991864 5.013761 6.504899 7.331496 8.532410 4.334415 5.742228 6.072397 5.100409 2.802893 7.070656 7.175164 2.399958 2.391607 1.389261 1.389421 7.347975 0.000000 5.898303 10.190489 4.417139 4.114719 2.091506 1.322032 1.364490 4.260591 4.664370 3.955348 3.484078 5.712528 4.794090 5.941332 6.367128 6.685614 7.741854 8.007780 2.096141 8.456342 0.000000 5.282422 6.867297 2.073316 2.735887 4.558211 5.253623 5.489884 2.791251 1.098896 2.163742 4.196363 3.297564 2.165738 2.779996 4.408006 3.356604 5.306853 4.464270 4.733484 5.315953 5.719161 0.000000 4.960474 8.674911 2.767545 2.084125 2.819101 2.797161 3.250400 2.836358 2.179453 1.095776 3.355069 4.236532 2.704500 4.169923 5.049107 5.100738 6.374724 6.416388 3.093257 6.948372 3.018162 3.065791 0.000000 4.775011 8.046817 3.240630 2.048019 4.262531 4.291322 5.029413 3.187541 2.200973 1.090139 4.287247 4.107459 3.131333 4.484709 4.747415 4.883964 5.898620 6.011455 4.719090 6.435806 4.736714 2.421803 1.788578 0.000000 4.073264 6.613914 2.619415 3.373179 2.078027 3.278146 3.980208 2.156518 3.970576 4.138331 1.091232 2.744644 4.774003 5.198416 3.557103 3.346186 4.622009 4.460601 2.743694 4.986078 4.142548 4.611190 4.223847 5.154434 0.000000 2.725610 6.703255 3.329318 2.740164 2.062190 2.556403 4.229565 2.176815 4.322651 3.856142 1.086730 2.779855 5.389936 6.201846 2.993714 3.949161 4.237755 4.967093 3.337134 5.069155 3.795796 4.939203 3.909789 4.701871 1.779084 0.000000 6.722805 9.279829 2.654309 3.822641 3.574892 4.185115 3.192170 3.731761 2.133800 2.772843 4.188791 5.032148 1.094305 2.170638 6.257869 5.312087 7.442782 6.658193 2.906818 7.599989 3.928155 3.056790 2.468037 3.489731 4.533160 5.148151 0.000000 7.133276 9.331134 3.351589 4.129129 4.945815 5.408957 4.792826 4.382339 2.125370 2.821443 5.303559 5.434608 1.096136 2.167497 6.592769 5.599338 7.661567 6.816287 4.553850 7.744539 5.277183 2.500010 2.923937 3.005127 5.755243 6.174886 1.759955 0.000000 7.228774 8.215471 2.665210 4.804614 4.698312 5.793055 4.918330 4.073126 2.806451 4.221310 4.689740 4.775539 2.172163 1.092453 6.174984 4.367297 7.032742 5.495582 4.081339 6.731304 5.835861 3.133688 4.449478 4.956410 4.513927 5.754767 2.524810 3.077000 0.000000 7.618980 8.277912 3.369200 5.058778 5.818808 6.738790 6.088310 4.684704 2.807107 4.259421 5.716482 5.205325 2.179545 1.094499 6.520999 4.719346 7.269990 5.691695 5.388893 6.899590 6.825048 2.598548 4.723942 4.632217 5.749436 6.697730 3.084467 2.526629 1.768046 0.000000 8.484940 9.719878 3.956814 5.725149 5.719935 6.575487 5.359689 5.350757 3.487137 4.746106 6.016678 6.218722 2.175909 1.092482 7.582932 5.917794 8.498905 7.036212 4.917009 8.246794 6.329702 3.782798 4.810572 5.251911 6.019363 7.068970 2.513741 2.511119 1.768796 1.767857 0.000000 4.902142 4.870094 2.296781 3.769831 4.653553 5.799235 6.173555 2.674543 3.191769 4.199965 3.639056 2.132851 4.127606 3.931480 3.369363 1.081811 3.855293 2.143323 4.958109 3.374301 6.544604 2.969696 4.941287 4.868013 3.371528 4.335404 4.661776 4.980472 3.371967 3.807675 4.964310 0.000000 2.789906 2.859906 5.842493 5.022063 6.619672 7.099248 8.773719 4.737344 6.510157 6.324814 5.257495 3.414575 7.982404 8.447604 2.150137 3.854571 1.081079 3.399364 7.741363 2.152037 8.365497 6.236955 7.103429 6.571905 5.428366 4.797142 8.373718 8.572943 8.090531 8.302469 9.533258 4.936356 0.000000 5.622371 2.871211 4.713329 5.615938 6.811534 7.889861 8.546124 4.679515 5.457908 6.300132 5.550447 3.420221 6.471932 6.126473 3.867023 2.156122 3.398348 1.081968 7.293435 2.150070 8.802618 4.932230 7.173864 6.754730 5.186323 5.912787 7.109718 7.199917 5.596841 5.715696 7.114421 2.481800 4.292512 0.000000 6.228397 8.864214 2.837301 4.238835 2.136557 3.238939 2.148327 3.452027 3.661390 4.080800 2.849274 4.677154 3.527643 3.904241 5.811557 5.031941 6.982868 6.340904 1.077973 7.196059 3.153991 4.632092 3.684790 5.143203 2.701986 3.814245 2.805261 4.492160 3.330445 4.846642 4.319666 4.505057 7.875751 6.848582 0.000000 6.537188 11.099112 5.394271 4.848932 3.131964 2.100310 2.155090 5.195984 5.477348 4.607354 4.471446 6.637531 5.537545 6.763894 7.194856 7.671179 8.577691 8.984223 3.137234 9.370936 1.079216 6.511913 3.593229 5.223455 5.178839 4.648074 4.655012 5.861864 6.758172 7.646883 7.073432 7.560723 9.133111 9.806355 4.166652 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4651504 0.1592788 0.1335766 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= 2.12D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.03D-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 -1777.91720931736 -1777.91720932 1 1.772273792755e+03 -8.202295181666e+03 2.643466407084e+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 4.9633 249.80 0.0052 0.000 83 86 -0.37770 83 87 0.16866 85 86 0.23842 85 87 0.50872 -1777.73481188 2 Singlet-A 5.4268 228.47 0.0556 0.000 81 86 0.12730 82 86 0.21235 83 87 -0.10471 84 86 0.54350 85 86 -0.33439 85 87 0.11597 3 Singlet-A 5.4891 225.87 0.0800 0.000 82 86 0.10082 83 86 0.18017 83 87 0.26578 84 86 0.32696 85 86 0.46791 85 87 -0.21521 4 Singlet-A 5.5244 224.43 0.0020 0.000 81 87 0.14335 82 87 0.21734 84 87 0.64187 5 Singlet-A 5.7822 214.42 0.0007 0.000 79 86 0.11524 81 86 0.23839 82 86 0.57523 84 86 -0.28077 6 Singlet-A 5.8427 212.20 0.0002 0.000 82 87 -0.21207 85 88 0.40908 85 89 0.46034 85 90 -0.17158 7 Singlet-A 5.8509 211.91 0.0048 0.000 79 87 0.10030 81 87 0.23436 82 87 0.52657 83 87 0.12936 84 87 -0.24884 85 88 0.16461 85 89 0.18111 8 Singlet-A 5.9244 209.28 0.0017 0.000 81 86 0.50146 81 88 -0.28643 81 89 0.13725 81 90 -0.10867 82 86 -0.20295 82 88 0.22200 82 89 -0.10328 9 Singlet-A 6.0557 204.74 0.3926 0.000 80 86 0.30906 82 87 -0.12355 83 87 0.48940 85 86 -0.23989 85 87 -0.11877 85 88 0.12141 85 89 -0.13388 10 Singlet-A 6.0845 203.77 0.2723 0.000 80 87 -0.23418 83 86 0.48038 83 87 0.17584 85 87 0.34053 PT37408.300S Wed Sep 1 01:18:58 2021 GINC-DEPAZ01 PAULAPLA 01-Sep-2021 0 Electronic spectrum etaconazole_RS CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9172093 RMSD=5.377e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 1.8006465158 -0.4821158532 2.3176407378 0 3.9629438116 -3.6033115968 -1.4978457711 0 -1.359789051 0.4142230406 -0.8958845049 0 -1.0421010543 -0.0952584325 1.3039971984 0 -0.8423695816 2.7280325966 0.6223806108 0 -1.1345277765 3.0434735936 1.9121131784 0 -2.60289883 4.0326223589 0.4981692742 0 -0.3802260785 0.3429609781 0.1287744531 0 -2.5529898105 -0.2592625652 -0.4382258408 0 -2.4514574571 -0.0551997295 1.0683903035 0 0.1933166557 1.7708163843 0.2915423199 0 0.7310654312 -0.6481250777 -0.2339914185 0 -3.7702866459 0.346341889 -1.1121626129 0 -3.7577315264 0.1728545212 -2.6329293827 0 1.7255303376 -1.0661141087 0.6616407896 0 0.7780764299 -1.161622411 -1.5331821248 0 2.7145055952 -1.970584275 0.2801352434 0 1.7554099702 -2.0638840253 -1.9383792776 0 -1.7347576316 3.3248921684 -0.2004043117 0 2.7176755659 -2.4628996019 -1.0189650943 0 -2.191909599 3.8264192451 1.7828484072 0 -2.4645853026 -1.3271297623 -0.6819812851 0 -2.8648250531 0.9129899665 1.3724636174 0 -2.9129155421 -0.8532219776 1.6503016044 0 0.6600650492 2.0638327362 -0.6503042784 0 0.9345780994 1.7898700993 1.0859923488 0 -3.8209045469 1.4072116081 -0.8485412776 0 -4.6600102747 -0.1312439695 -0.685762645 0 -2.8822637825 0.6588848165 -3.0697184441 0 -3.7276519538 -0.8856744123 -2.909587564 0 -4.6503811721 0.6121110518 -3.0843136489 0 0.0195899903 -0.8421620105 -2.2352925012 0 3.4675346978 -2.2829079036 0.9901585311 0 1.7693269784 -2.4512038187 -2.948550018 0 -1.7091646568 3.2047848285 -1.2713593112 0 -2.6765549801 4.2703921023 2.6388353438 Gaussian 16 1-Sep-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=checkguess=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/CONF49/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 CONF49 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 2008.6824754304 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 -0.0447029211 0.000000 5.382874 0.000000 4.595489 6.695851 0.000000 3.042753 6.723633 2.280346 0.000000 4.490489 8.226318 2.815416 2.911265 0.000000 4.605375 9.043881 3.853382 3.198435 1.359511 0.000000 6.563882 10.266540 4.072041 4.486073 2.194731 2.265782 0.000000 3.198139 6.089506 1.419348 1.418190 2.479070 3.322956 4.323231 0.000000 5.157384 7.400193 1.444563 2.311931 3.602088 4.294670 4.393131 2.324880 0.000000 4.452333 7.766544 2.295751 1.429476 3.245685 3.471015 4.130179 2.308984 1.523759 0.000000 3.429911 6.803914 2.379594 2.456330 1.448573 2.451342 3.602399 1.547325 3.492275 3.306457 0.000000 2.771712 4.558014 2.436875 2.411470 3.821977 4.659839 5.793166 1.532586 3.313298 3.489443 2.533108 0.000000 6.594330 8.692029 2.421133 3.670945 4.153768 4.834045 4.188631 3.610048 1.517484 2.579798 4.439557 4.692794 0.000000 7.472128 8.669295 2.970810 4.790190 5.062145 5.981560 5.102472 4.366175 2.540640 3.931683 5.168830 5.155406 1.530682 0.000000 1.757564 4.013324 3.759851 3.002493 4.581615 5.160652 6.690227 2.589141 4.490707 4.316784 3.245432 1.402081 5.945201 6.515781 0.000000 4.041808 4.013287 2.731283 3.535501 4.733045 5.762894 6.522083 2.523398 3.620661 4.292114 3.502965 1.397779 4.810283 4.854259 2.392496 0.000000 2.683674 2.717648 4.865204 4.321717 5.903007 6.528337 8.022519 3.866881 5.584906 5.565718 4.511608 2.438700 7.025608 7.414184 1.393444 2.773499 0.000000 4.540677 2.727107 4.114885 4.713232 6.022326 7.018770 7.880293 3.824522 4.906060 5.547361 4.702937 2.441023 6.084829 5.990002 2.785057 1.390483 2.418755 0.000000 5.773469 9.063507 3.016005 3.800056 1.352617 2.214092 1.320059 3.291660 3.684051 3.680831 2.524804 4.676139 3.721081 4.465976 5.656647 5.312198 6.933176 6.651371 0.000000 3.987152 1.755152 4.991864 5.013761 6.504899 7.331496 8.532410 4.334415 5.742228 6.072397 5.100409 2.802893 7.070656 7.175164 2.399958 2.391607 1.389261 1.389421 7.347975 0.000000 5.898303 10.190489 4.417139 4.114719 2.091506 1.322032 1.364490 4.260591 4.664370 3.955348 3.484078 5.712528 4.794090 5.941332 6.367128 6.685614 7.741854 8.007780 2.096141 8.456342 0.000000 5.282422 6.867297 2.073316 2.735887 4.558211 5.253623 5.489884 2.791251 1.098896 2.163742 4.196363 3.297564 2.165738 2.779996 4.408006 3.356604 5.306853 4.464270 4.733484 5.315953 5.719161 0.000000 4.960474 8.674911 2.767545 2.084125 2.819101 2.797161 3.250400 2.836358 2.179453 1.095776 3.355069 4.236532 2.704500 4.169923 5.049107 5.100738 6.374724 6.416388 3.093257 6.948372 3.018162 3.065791 0.000000 4.775011 8.046817 3.240630 2.048019 4.262531 4.291322 5.029413 3.187541 2.200973 1.090139 4.287247 4.107459 3.131333 4.484709 4.747415 4.883964 5.898620 6.011455 4.719090 6.435806 4.736714 2.421803 1.788578 0.000000 4.073264 6.613914 2.619415 3.373179 2.078027 3.278146 3.980208 2.156518 3.970576 4.138331 1.091232 2.744644 4.774003 5.198416 3.557103 3.346186 4.622009 4.460601 2.743694 4.986078 4.142548 4.611190 4.223847 5.154434 0.000000 2.725610 6.703255 3.329318 2.740164 2.062190 2.556403 4.229565 2.176815 4.322651 3.856142 1.086730 2.779855 5.389936 6.201846 2.993714 3.949161 4.237755 4.967093 3.337134 5.069155 3.795796 4.939203 3.909789 4.701871 1.779084 0.000000 6.722805 9.279829 2.654309 3.822641 3.574892 4.185115 3.192170 3.731761 2.133800 2.772843 4.188791 5.032148 1.094305 2.170638 6.257869 5.312087 7.442782 6.658193 2.906818 7.599989 3.928155 3.056790 2.468037 3.489731 4.533160 5.148151 0.000000 7.133276 9.331134 3.351589 4.129129 4.945815 5.408957 4.792826 4.382339 2.125370 2.821443 5.303559 5.434608 1.096136 2.167497 6.592769 5.599338 7.661567 6.816287 4.553850 7.744539 5.277183 2.500010 2.923937 3.005127 5.755243 6.174886 1.759955 0.000000 7.228774 8.215471 2.665210 4.804614 4.698312 5.793055 4.918330 4.073126 2.806451 4.221310 4.689740 4.775539 2.172163 1.092453 6.174984 4.367297 7.032742 5.495582 4.081339 6.731304 5.835861 3.133688 4.449478 4.956410 4.513927 5.754767 2.524810 3.077000 0.000000 7.618980 8.277912 3.369200 5.058778 5.818808 6.738790 6.088310 4.684704 2.807107 4.259421 5.716482 5.205325 2.179545 1.094499 6.520999 4.719346 7.269990 5.691695 5.388893 6.899590 6.825048 2.598548 4.723942 4.632217 5.749436 6.697730 3.084467 2.526629 1.768046 0.000000 8.484940 9.719878 3.956814 5.725149 5.719935 6.575487 5.359689 5.350757 3.487137 4.746106 6.016678 6.218722 2.175909 1.092482 7.582932 5.917794 8.498905 7.036212 4.917009 8.246794 6.329702 3.782798 4.810572 5.251911 6.019363 7.068970 2.513741 2.511119 1.768796 1.767857 0.000000 4.902142 4.870094 2.296781 3.769831 4.653553 5.799235 6.173555 2.674543 3.191769 4.199965 3.639056 2.132851 4.127606 3.931480 3.369363 1.081811 3.855293 2.143323 4.958109 3.374301 6.544604 2.969696 4.941287 4.868013 3.371528 4.335404 4.661776 4.980472 3.371967 3.807675 4.964310 0.000000 2.789906 2.859906 5.842493 5.022063 6.619672 7.099248 8.773719 4.737344 6.510157 6.324814 5.257495 3.414575 7.982404 8.447604 2.150137 3.854571 1.081079 3.399364 7.741363 2.152037 8.365497 6.236955 7.103429 6.571905 5.428366 4.797142 8.373718 8.572943 8.090531 8.302469 9.533258 4.936356 0.000000 5.622371 2.871211 4.713329 5.615938 6.811534 7.889861 8.546124 4.679515 5.457908 6.300132 5.550447 3.420221 6.471932 6.126473 3.867023 2.156122 3.398348 1.081968 7.293435 2.150070 8.802618 4.932230 7.173864 6.754730 5.186323 5.912787 7.109718 7.199917 5.596841 5.715696 7.114421 2.481800 4.292512 0.000000 6.228397 8.864214 2.837301 4.238835 2.136557 3.238939 2.148327 3.452027 3.661390 4.080800 2.849274 4.677154 3.527643 3.904241 5.811557 5.031941 6.982868 6.340904 1.077973 7.196059 3.153991 4.632092 3.684790 5.143203 2.701986 3.814245 2.805261 4.492160 3.330445 4.846642 4.319666 4.505057 7.875751 6.848582 0.000000 6.537188 11.099112 5.394271 4.848932 3.131964 2.100310 2.155090 5.195984 5.477348 4.607354 4.471446 6.637531 5.537545 6.763894 7.194856 7.671179 8.577691 8.984223 3.137234 9.370936 1.079216 6.511913 3.593229 5.223455 5.178839 4.648074 4.655012 5.861864 6.758172 7.646883 7.073432 7.560723 9.133111 9.806355 4.166652 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4651504 0.1592788 0.1335766 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= 4.67D-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 -1777.92121518727 -1777.98687108889 -0.065655901612 -1777.98662511915 0.000245969737 -1777.98740537484 -0.000780255693 -1777.98743159209 -0.000026217251 -1777.98743861933 -0.000007027239 -1777.98743973943 -0.000001120097 -1777.98743981487 -0.000000075436 -1777.98743982595 -0.000000011084 -1777.98743982737 -0.000000001415 -1777.98743982753 -0.000000000163 -1777.98743982735 0.000000000178 -1777.98743982739 -0.000000000041 -1777.98743983 13 1.771955002773e+03 -8.202435775750e+03 2.643855560641e+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. PT37796.500S Wed Sep 1 02:34:15 2021 GINC-DEPAZ01 PAULAPLA 01-Sep-2021 0 Single Point etaconazole_RS CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9874398 RMSD=2.592e-09 Dipole=-0.4040698,-0.6979338,-0.9759599 Quadrupole=3.6797998,-6.6802477,3.0004479,8.4775651,0.4284291,-1.8093609 PG=C01 [X(C14H15Cl2N3O2)] 0 1.8006465158 -0.4821158532 2.3176407378 0 3.9629438116 -3.6033115968 -1.4978457711 0 -1.359789051 0.4142230406 -0.8958845049 0 -1.0421010543 -0.0952584325 1.3039971984 0 -0.8423695816 2.7280325966 0.6223806108 0 -1.1345277765 3.0434735936 1.9121131784 0 -2.60289883 4.0326223589 0.4981692742 0 -0.3802260785 0.3429609781 0.1287744531 0 -2.5529898105 -0.2592625652 -0.4382258408 0 -2.4514574571 -0.0551997295 1.0683903035 0 0.1933166557 1.7708163843 0.2915423199 0 0.7310654312 -0.6481250777 -0.2339914185 0 -3.7702866459 0.346341889 -1.1121626129 0 -3.7577315264 0.1728545212 -2.6329293827 0 1.7255303376 -1.0661141087 0.6616407896 0 0.7780764299 -1.161622411 -1.5331821248 0 2.7145055952 -1.970584275 0.2801352434 0 1.7554099702 -2.0638840253 -1.9383792776 0 -1.7347576316 3.3248921684 -0.2004043117 0 2.7176755659 -2.4628996019 -1.0189650943 0 -2.191909599 3.8264192451 1.7828484072 0 -2.4645853026 -1.3271297623 -0.6819812851 0 -2.8648250531 0.9129899665 1.3724636174 0 -2.9129155421 -0.8532219776 1.6503016044 0 0.6600650492 2.0638327362 -0.6503042784 0 0.9345780994 1.7898700993 1.0859923488 0 -3.8209045469 1.4072116081 -0.8485412776 0 -4.6600102747 -0.1312439695 -0.685762645 0 -2.8822637825 0.6588848165 -3.0697184441 0 -3.7276519538 -0.8856744123 -2.909587564 0 -4.6503811721 0.6121110518 -3.0843136489 0 0.0195899903 -0.8421620105 -2.2352925012 0 3.4675346978 -2.2829079036 0.9901585311 0 1.7693269784 -2.4512038187 -2.948550018 0 -1.7091646568 3.2047848285 -1.2713593112 0 -2.6765549801 4.2703921023 2.6388353438