Gaussian 16 GINC-DEPAZ15 PAULAPLA Optimization propiconazole_RS CONF240 water EM64L-G16RevC.01 17-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2651701/Gau-9708.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2651701/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF240/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propiconazole_RS CONF240 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7307 1.7271 1.395 1.4285 1.4011 1.4169 1.3361 1.4372 1.3346 1.3074 1.3104 1.3471 1.5378 1.5245 1.5196 1.5161 1.0978 1.0968 1.0893 1.526 1.0927 1.0949 1.0896 1.0872 1.3943 1.3913 1.5227 1.0936 1.0921 1.3868 1.3847 1.0804 1.0905 1.0902 1.0917 1.3836 1.0811 1.3831 1.0808 1.0781 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.633 109.2544 122.1572 109.713 127.6681 102.3048 101.9767 106.9335 107.2674 111.4235 112.0515 110.0974 109.0435 101.2129 108.4876 109.5731 116.8286 110.3088 109.9496 103.6115 110.9655 108.4111 112.0104 113.2133 108.5256 114.909 107.6994 109.2853 108.0952 109.8873 106.6157 111.5327 108.5991 108.5247 109.2181 111.2844 107.565 123.2334 119.4647 117.248 115.5068 109.5565 107.2853 109.6713 108.5221 105.8307 121.8767 116.312 121.8054 122.1595 119.4515 118.3889 110.6085 112.6864 111.4909 106.6605 107.3166 107.805 118.9894 120.2401 120.7702 118.8248 120.2063 120.9684 110.5165 123.0033 126.4554 119.1442 119.8843 120.9703 115.4781 121.5211 122.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -14.695 -135.0673 105.6571 27.4566 150.9214 -89.0319 -6.0151 111.2497 -127.2113 22.5794 -97.8 143.1117 -173.5233 -0.7663 86.1434 -153.4494 -36.797 -85.2329 35.1742 151.8266 1.1288 179.419 173.3792 -8.3306 0.1859 -179.1998 -0.9284 -179.1456 0.4591 179.8347 59.1954 -60.8478 -179.4545 -57.8691 -177.9123 63.481 179.9885 59.9453 -58.6614 -168.0791 14.6673 -49.6069 133.1396 73.7072 -103.5464 -29.6938 89.9738 -146.9153 -147.244 -27.5764 95.5345 86.2527 -154.0797 -30.9688 173.1362 52.6279 -62.8187 -73.3561 166.1356 50.689 53.3245 -67.1838 177.3696 68.1213 -56.3017 -170.7411 -171.5883 63.9888 -50.4506 -55.6049 179.9722 65.5328 1.1948 -177.8875 178.5052 -0.5772 177.991 -1.8969 0.5749 -179.3131 171.3877 -69.3253 52.0589 -64.249 55.038 176.4221 50.9203 170.2073 -68.4085 -178.8431 0.9552 0.2875 -179.9142 -0.2805 179.962 179.6086 -0.1489 179.6353 0.0301 -0.1619 -179.7671 -179.6367 -0.0344 0.1189 179.7212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 624 A 602 A 962 624 2162.6585248754 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.23D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.89D-07 NBFU= 599 Berny optimization. local minimum Step number 10 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00466 0.00498 0.00582 0.00693 0.00863 0.01199 0.01545 0.01735 0.01863 0.02190 0.02242 0.02261 0.02282 0.02300 0.02303 0.02311 0.02529 0.02655 0.02688 0.02889 0.03026 0.03402 0.03724 0.04254 0.04435 0.04851 0.04979 0.05119 0.05253 0.05547 0.05604 0.05628 0.05800 0.06938 0.08590 0.08726 0.08755 0.09196 0.09450 0.10509 0.11051 0.11487 0.12419 0.12494 0.12900 0.15204 0.15823 0.15891 0.15956 0.16000 0.16002 0.16004 0.16014 0.16042 0.16319 0.19900 0.20706 0.21894 0.22409 0.22601 0.23116 0.23894 0.24290 0.24830 0.25013 0.25675 0.27138 0.27948 0.28228 0.29265 0.29553 0.30168 0.30555 0.32242 0.32637 0.33821 0.33929 0.34046 0.34349 0.34455 0.34505 0.34581 0.34649 0.34726 0.34833 0.34877 0.34889 0.35867 0.35906 0.36030 0.36175 0.36287 0.36755 0.37607 0.38609 0.39433 0.40129 0.41482 0.43739 0.44752 0.45749 0.47942 0.48412 0.49109 0.49712 0.52265 0.53491 0.55427 0.60802 0.63544 -8.83194575e-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 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33776 3.32908 2.67052 2.74358 2.69750 2.72571 2.57705 2.74390 2.54125 2.49558 2.50672 2.57626 2.91874 2.89936 2.87556 2.87218 2.07172 2.06853 2.05640 2.90168 2.06826 2.07040 2.05927 2.05224 2.64794 2.64155 2.89499 2.07167 2.06859 2.63156 2.62787 2.04328 2.06736 2.06482 2.06874 2.62419 2.04339 2.62328 2.04466 2.03582 2.03871 1.90206 1.89154 2.12675 1.91019 2.23641 1.79093 1.79145 1.85898 1.85845 1.94588 1.95469 1.91029 1.93413 1.75856 1.88256 1.89497 2.05670 1.92303 1.93429 1.79961 1.92363 1.87695 1.94826 1.98694 1.92305 2.00429 1.86333 1.89609 1.89991 1.92494 1.86985 1.94243 1.89796 1.88730 1.88942 1.94303 1.90297 2.16508 2.07353 2.04453 2.00642 1.90704 1.87713 1.91655 1.89607 1.85418 2.13281 2.02142 2.12896 2.13400 2.06933 2.07985 1.93065 1.96015 1.93504 1.87171 1.88122 1.88191 2.07036 2.10267 2.11016 2.06864 2.10433 2.11021 1.92714 2.14244 2.21344 2.07479 2.08855 2.11985 2.00487 2.12504 2.15322 -0.27638 -2.36511 1.80650 0.54121 2.70721 -1.47885 -0.13136 1.89379 -2.23726 0.45954 -1.62222 2.56426 -3.01593 -0.01321 1.57628 -2.62711 -0.56304 -1.39859 0.68121 2.74528 0.01956 -3.14035 3.01110 -0.14881 0.00297 -3.12700 -0.01641 -3.13877 0.00825 3.13801 1.09617 -0.98872 -3.08013 -0.92929 -3.01418 1.17759 -3.06793 1.13036 -0.96105 -2.99431 0.15710 -0.94215 2.20926 1.22210 -1.90968 -0.59434 1.47029 -2.62214 -2.63575 -0.57112 1.61963 1.40470 -2.81386 -0.62311 3.01288 0.90534 -1.10585 -1.29672 2.87892 0.86774 0.94070 -1.16685 3.10515 1.26961 -0.89396 -2.89953 -2.92624 1.19338 -0.81219 -0.87948 -3.04305 1.23456 0.00388 -3.14048 3.13581 -0.00855 3.14158 -0.00450 0.00913 -3.13695 3.03163 -1.16100 0.94562 -1.09302 0.99754 3.10415 0.92796 3.01852 -1.15805 -3.14130 0.00130 0.00289 -3.13769 -0.00399 3.13708 -3.14107 0.00001 -3.14009 0.00265 0.00049 -3.13996 3.14062 -0.00212 -0.00046 3.13999 -0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00003 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 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0.00004 -0.00007 0.00003 0.00006 -0.00023 0.00015 -0.00010 0.00006 -0.00007 -0.00001 0.00007 0.00006 -0.00005 -0.00006 -0.00002 -0.00001 -0.00004 0.00019 -0.00000 -0.00002 0.00002 0.00006 -0.00004 0.00002 -0.00003 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00004 -0.00002 -0.00003 -0.00000 0.00005 0.00002 -0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00004 -0.00003 -0.00003 -0.00003 0.00006 -0.00003 -0.00002 0.00005 -0.00000 -0.00001 0.00001 -0.00013 -0.00012 -0.00002 -0.00004 -0.00008 -0.00006 0.00024 0.00026 0.00024 -0.00027 -0.00032 -0.00049 0.00018 0.00012 -0.00023 -0.00031 -0.00013 -0.00019 -0.00027 -0.00009 -0.00018 -0.00005 -0.00020 -0.00007 -0.00004 -0.00005 0.00014 0.00001 -0.00006 -0.00005 0.00019 0.00030 0.00009 0.00011 0.00022 0.00002 0.00007 0.00018 -0.00003 -0.00005 -0.00001 0.00007 0.00011 0.00005 0.00009 0.00014 0.00011 0.00019 0.00006 0.00003 0.00010 0.00014 0.00011 0.00018 0.00018 0.00021 0.00015 0.00026 0.00029 0.00023 0.00018 0.00021 0.00015 0.00035 0.00038 0.00040 0.00035 0.00039 0.00040 0.00046 0.00049 0.00051 0.00015 0.00012 0.00011 0.00008 -0.00013 -0.00016 -0.00010 -0.00013 -0.00011 -0.00009 -0.00012 -0.00015 -0.00013 -0.00016 -0.00018 -0.00015 -0.00019 -0.00003 0.00004 0.00000 0.00007 0.00003 0.00011 0.00006 0.00015 -0.00007 -0.00008 -0.00013 -0.00014 0.00005 0.00006 -0.00003 -0.00002 3.33773 3.32909 2.67052 2.74350 2.69743 2.72562 2.57707 2.74391 2.54127 2.49563 2.50672 2.57630 2.91880 2.89928 2.87558 2.87221 2.07170 2.06849 2.05640 2.90169 2.06826 2.07037 2.05926 2.05220 2.64791 2.64153 2.89500 2.07166 2.06857 2.63152 2.62784 2.04327 2.06734 2.06480 2.06872 2.62414 2.04339 2.62325 2.04465 2.03581 2.03869 1.90197 1.89153 2.12690 1.91024 2.23620 1.79090 1.79148 1.85907 1.85843 1.94581 1.95464 1.91037 1.93409 1.75862 1.88263 1.89494 2.05661 1.92304 1.93428 1.79965 1.92356 1.87699 1.94831 1.98671 1.92321 2.00419 1.86340 1.89602 1.89989 1.92502 1.86991 1.94238 1.89790 1.88727 1.88941 1.94298 1.90317 2.16508 2.07351 2.04455 2.00648 1.90699 1.87715 1.91651 1.89607 1.85418 2.13281 2.02141 2.12896 2.13397 2.06932 2.07989 1.93063 1.96012 1.93504 1.87176 1.88124 1.88190 2.07032 2.10269 2.11017 2.06863 2.10438 2.11018 1.92711 2.14241 2.21350 2.07476 2.08853 2.11990 2.00486 2.12503 2.15323 -0.27651 -2.36523 1.80649 0.54118 2.70713 -1.47891 -0.13111 1.89405 -2.23702 0.45928 -1.62255 2.56377 -3.01575 -0.01309 1.57605 -2.62742 -0.56317 -1.39878 0.68094 2.74519 0.01938 -3.14040 3.01090 -0.14888 0.00294 -3.12705 -0.01627 -3.13875 0.00819 3.13796 1.09637 -0.98841 -3.08004 -0.92918 -3.01396 1.17761 -3.06787 1.13054 -0.96108 -2.99435 0.15709 -0.94207 2.20937 1.22215 -1.90959 -0.59420 1.47041 -2.62196 -2.63570 -0.57110 1.61972 1.40483 -2.81375 -0.62293 3.01306 0.90555 -1.10570 -1.29646 2.87921 0.86796 0.94088 -1.16664 3.10530 1.26996 -0.89358 -2.89913 -2.92588 1.19376 -0.81179 -0.87902 -3.04256 1.23508 0.00403 -3.14036 3.13592 -0.00847 3.14145 -0.00466 0.00903 -3.13708 3.03152 -1.16108 0.94550 -1.09317 0.99741 3.10399 0.92778 3.01836 -1.15824 -3.14133 0.00134 0.00290 -3.13762 -0.00397 3.13720 -3.14101 0.00015 -3.14015 0.00257 0.00035 -3.14011 3.14067 -0.00206 -0.00049 3.13996 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.001070 0.000265 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.396125e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7663 1.7617 1.4132 1.4518 1.4275 1.4424 1.3637 1.452 1.3448 1.3206 1.3265 1.3633 1.5445 1.5343 1.5217 1.5199 1.0963 1.0946 1.0882 1.5355 1.0945 1.0956 1.0897 1.086 1.4012 1.3978 1.532 1.0963 1.0947 1.3926 1.3906 1.0813 1.094 1.0927 1.0947 1.3887 1.0813 1.3882 1.082 1.0773 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.9799 108.3772 121.8535 109.446 128.1366 102.613 102.6428 106.5119 106.4812 111.4909 111.9955 109.4516 110.8175 100.7578 107.8627 108.5739 117.8404 110.1816 110.8264 103.1099 110.2158 107.5416 111.6268 113.8432 110.1829 114.8372 106.7612 108.6381 108.8565 110.291 107.1343 111.2929 108.7452 108.1343 108.2559 111.3272 109.0322 124.05 118.8048 117.1429 114.9594 109.2651 107.5515 109.81 108.637 106.2369 122.2008 115.8189 121.9802 122.2692 118.5638 119.1665 110.6182 112.3083 110.8697 107.2414 107.7859 107.8254 118.6228 120.4742 120.903 118.5245 120.5693 120.9061 110.417 122.7527 126.8208 118.8765 119.6652 121.4583 114.8703 121.7558 123.3703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 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-179.7762 -0.2289 179.7417 -179.9702 0.0004 -179.9138 0.1517 0.0279 -179.9066 179.9443 -0.1217 -0.0261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0480355432 PCM SMD-Coulomb. 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6.980661 4.448776 2.430107 8.007585 1.386795 2.762822 8.454450 0.000000 4.496375 2.697438 4.117609 4.725210 5.940099 6.901219 7.799836 3.811794 4.918574 5.533529 6.093217 4.609967 2.429791 7.158028 2.767539 1.384680 8.005079 2.407639 0.000000 5.723565 8.940935 3.061356 3.819512 1.334563 2.183814 1.310372 3.293534 3.795512 3.840429 3.819050 2.488137 4.644817 5.155615 5.608936 5.264877 5.512986 6.862628 6.580002 0.000000 3.950113 1.727066 4.977853 5.009015 6.418718 7.214030 8.444469 4.315662 5.729766 6.030491 7.055739 5.013240 2.792295 8.082487 2.386882 2.382670 8.748379 1.383552 1.383123 7.267492 0.000000 5.818268 10.038356 4.332406 4.032563 2.058871 1.307413 1.347103 4.182021 4.620559 3.976543 4.721425 3.444337 5.624727 5.699452 6.276491 6.585473 5.487221 7.635369 7.893364 2.065035 8.339637 0.000000 5.208303 6.882211 2.072785 2.786131 4.594198 5.194249 5.553568 2.807219 1.097831 2.161616 2.153971 4.210677 3.299357 2.773505 4.386144 3.406321 3.523087 5.304127 4.517058 4.834841 5.344511 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6.575438 2.524818 3.568270 4.259715 4.730099 3.515648 1.397849 5.862132 2.388429 0.000000 7.770211 10.344630 4.578906 4.740486 5.763285 5.927760 5.327926 5.364039 3.263347 3.300277 2.586494 6.262008 6.454153 1.531964 7.464745 6.770467 0.000000 2.683542 2.719317 4.871379 4.337197 5.884713 6.449451 8.001034 3.873165 5.562924 5.565807 6.989423 4.512333 2.443272 8.005088 1.392560 2.777206 8.565758 0.000000 4.544623 2.729703 4.118738 4.711656 6.053513 7.001545 7.934649 3.826681 4.848759 5.511217 5.993616 4.715194 2.442010 7.014126 2.780479 1.390608 7.957886 2.422288 0.000000 5.708638 9.112647 3.047901 3.726197 1.344770 2.211152 1.326501 3.279115 3.735325 3.655701 3.823110 2.515624 4.690636 5.140079 5.642778 5.377964 5.390947 6.938463 6.720869 0.000000 3.985238 1.761675 4.991923 5.015391 6.507048 7.276811 8.546322 4.333257 5.694665 6.046474 6.997235 5.102018 2.800079 7.990208 2.391721 2.388414 8.765341 1.388659 1.388181 7.383714 0.000000 5.763520 10.157059 4.450241 4.015912 2.095287 1.320602 1.363301 4.235752 4.736825 3.953340 4.975053 3.490609 5.680490 5.948994 6.292365 6.698025 5.641311 7.672325 8.011959 2.099956 8.418076 0.000000 5.276675 6.775715 2.079351 2.741183 4.600192 5.292130 5.547599 2.778731 1.096305 2.160661 2.167209 4.194309 3.241059 2.799159 4.361538 3.259180 3.613213 5.246364 4.358743 4.778948 5.224194 5.767391 0.000000 5.022119 8.670134 2.757081 2.090414 2.877656 2.896398 3.204129 2.861683 2.177497 1.094619 2.735583 3.423115 4.246574 3.446040 5.076976 5.085452 3.169250 6.392952 6.398647 3.054532 6.941280 3.047508 3.063051 0.000000 4.806288 7.985765 3.236390 2.052022 4.282036 4.310649 4.986743 3.193342 2.199642 1.088198 3.172341 4.318702 4.080504 3.414781 4.735460 4.824014 3.109575 5.869984 5.941661 4.688786 6.376554 4.716587 2.420888 1.790059 0.000000 7.047942 8.417258 2.534134 4.335293 4.688807 5.625389 4.868030 3.917785 2.113622 3.480687 1.094478 4.724280 4.761228 2.154525 6.119804 4.537812 3.498870 7.063636 5.725873 4.162411 6.875179 5.654195 2.501205 3.699433 4.102728 0.000000 6.774128 9.258099 2.657400 3.841534 3.722989 4.385282 3.382996 3.759143 2.138879 2.782415 1.095610 4.258258 5.037751 2.173695 6.275074 5.288597 2.780011 7.450007 6.627092 3.037909 7.579728 4.150359 3.059511 2.480811 3.503811 1.762043 0.000000 4.126095 6.693407 2.568048 3.376227 2.076721 3.293589 3.974214 2.151174 3.943252 4.138798 4.716588 1.089716 2.787962 6.209084 3.614991 3.397236 6.814455 4.694057 4.525993 2.723730 5.055001 4.151267 4.567729 4.235032 5.150257 4.727086 4.518556 0.000000 2.723373 6.656666 3.327742 2.805438 2.066233 2.585290 4.235021 2.187478 4.376277 3.962024 5.452046 1.086001 2.755456 6.783695 2.963778 3.920778 7.062710 4.197063 4.929072 3.326377 5.020831 3.817756 4.953494 4.055994 4.798272 5.762423 5.256126 1.771641 0.000000 7.656845 9.053642 4.054785 4.812625 6.205599 6.753226 6.310667 5.067837 2.759497 3.608986 2.161113 6.257689 5.758969 1.096282 6.884455 5.647197 2.164970 7.747273 6.654469 5.918363 7.626528 6.768279 2.533887 4.024383 3.511298 2.533868 3.070680 6.593371 7.130808 0.000000 8.616029 10.299584 4.518937 5.617426 6.225965 6.798399 5.777874 5.720281 3.472342 4.321863 2.137709 6.585700 6.676835 1.094652 7.918963 6.592043 2.148719 8.901099 7.725504 5.575407 8.795346 6.506230 3.718453 4.324528 4.490781 2.366495 2.545605 6.810051 7.565040 1.752479 0.000000 4.913170 4.866860 2.308878 3.768173 4.721727 5.835547 6.272600 2.683298 3.134852 4.164187 4.031427 3.664799 2.137393 5.194671 3.368721 1.081258 6.270281 3.858462 2.137399 5.062885 3.367637 6.604150 2.867776 4.920827 4.807206 3.655946 4.630403 3.411503 4.322743 5.012530 5.806575 0.000000 8.723721 11.133539 5.609709 5.741107 6.849521 6.966785 6.310246 6.408332 4.255209 4.312888 3.521359 7.349692 7.426888 2.173500 8.411501 7.676899 1.094001 9.458467 8.800726 6.446107 9.614881 6.622661 4.445941 4.216575 3.963250 4.302076 3.767005 7.896502 8.139583 2.525739 2.447521 7.158736 0.000000 7.021891 9.828824 4.429184 4.099409 5.539540 5.568818 5.393722 4.955675 3.065634 2.709805 2.927588 5.942459 5.982275 2.193537 6.846048 6.442625 1.092654 7.944242 7.593073 5.421473 8.257855 5.452918 3.329527 2.721869 2.236685 3.937474 3.196477 6.625840 6.623486 2.515752 3.074584 6.106847 1.760494 0.000000 7.941313 10.903499 4.733394 4.901709 5.403666 5.468654 4.598476 5.492531 3.617672 3.491996 2.814589 6.139176 6.757641 2.177212 7.775701 7.184866 1.094731 8.972600 8.456915 4.882846 9.255714 4.967803 4.230092 3.009638 3.507015 3.750472 2.562315 6.694013 6.942960 3.078768 2.536138 6.676562 1.768315 1.767671 0.000000 2.788942 2.861589 5.849206 5.042236 6.587570 7.000790 8.730973 4.744702 6.495431 6.333947 7.956879 5.255592 3.419855 8.933201 2.153087 3.858514 9.393225 1.081313 3.403097 7.730337 2.154063 8.272520 6.185931 7.130867 6.554107 8.090802 8.388419 5.501701 4.757263 8.667772 9.864532 4.939771 10.270788 8.698430 9.792190 0.000000 5.626430 2.879554 4.712578 5.607307 6.853978 7.886419 8.623061 4.677702 5.384972 6.248986 6.353785 5.563056 3.418786 7.306936 3.862458 2.152887 8.391107 3.403821 1.081986 7.381575 2.154226 8.825733 4.810225 7.140235 6.668060 5.924502 7.057647 5.246201 5.872987 6.870385 7.913470 2.467868 9.174893 8.123016 8.940893 4.299062 0.000000 6.204558 8.973296 2.881249 4.192833 2.129924 3.236783 2.152466 3.460415 3.710330 4.055016 3.585766 2.838159 4.731231 4.996158 5.841150 5.145568 5.528865 7.039711 6.465005 1.077311 7.287292 3.156427 4.692429 3.624603 5.118630 3.644935 2.866725 2.665960 3.791824 5.746121 5.291914 4.656184 6.559938 5.708153 5.096223 7.917230 6.993745 0.000000 6.375575 11.036076 5.424322 4.740031 3.135803 2.099412 2.154177 5.164987 5.548808 4.601535 5.736532 4.478748 6.589693 6.527372 7.098112 7.666883 5.987344 8.480545 8.967470 3.141431 9.306861 1.078837 6.557571 3.626152 5.196223 6.501907 4.890659 5.191020 4.675937 7.374088 7.071436 7.607453 6.879437 5.763452 5.226748 9.008093 9.809643 4.169327 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3859320 0.1429207 0.1196321 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= 614 613 614 614 614 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2139.4563906485 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475066306 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2144.1844717347 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0482144683 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2143.7332123330 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0480666203 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2143.7437018346 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481721454 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2144.0623616420 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481171650 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2144.1826501926 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481077571 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2144.2291140393 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481245595 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2144.1814294241 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481209423 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2144.1916507792 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481231306 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.25D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.19D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.72981807218 -1816.94675326005 -0.216935187864 -1817.23375199339 -0.286998733347 -1817.24827171035 -0.014519716955 -1817.25874304972 -0.010471339367 -1817.25909807602 -0.000355026305 -1817.25913956808 -0.000041492061 -1817.25914221453 -0.000002646450 -1817.25914250114 -0.000000286608 -1817.25914252654 -0.000000025404 -1817.25914252968 -0.000000003140 -1817.25914253010 -0.000000000414 -1817.25914253014 -0.000000000038 -1817.25914253008 0.000000000052 -1817.25914253 14 1.812059666800e+03 -8.601790448721e+03 2.809855551950e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -3.67103430e-01 1.75274287e+00 -8.73035984e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002225959 0.014166100 0.008146244 0.015361064 -0.002743505 -0.000479210 -0.002600191 -0.006130880 -0.013336599 0.001996396 0.009455045 0.012128714 0.009472301 -0.005439036 -0.006781362 0.003508689 0.012750948 0.013615030 -0.014466707 -0.002045491 -0.004075990 0.010389948 0.003912647 -0.009092306 -0.004438985 -0.006997988 0.006634628 -0.011684375 -0.004859575 0.007736989 -0.001767016 -0.000652070 -0.003085614 0.006896071 0.003771860 -0.004466532 0.000369905 -0.000703154 0.000005505 -0.000963706 -0.003311715 0.000108994 0.002502630 -0.005375596 -0.003798216 -0.002403472 -0.003816816 -0.002460556 -0.001826118 0.001324736 0.003594947 0.003804914 0.002864646 0.002441115 0.000486101 -0.004342376 -0.002692785 0.004892422 -0.010367706 -0.011288656 -0.007942483 0.001612214 0.000488604 -0.014396656 0.007955250 0.007532277 0.001110296 0.000991018 -0.000593776 0.001217176 0.000456767 -0.002211435 0.001230907 0.000201033 -0.000061121 0.001793989 -0.000035364 -0.001296831 0.000636219 0.001593706 0.000324757 -0.000421916 -0.002125309 0.000286792 -0.000107539 -0.000429899 0.001582758 0.001703065 -0.000890312 0.000736649 -0.001361657 -0.001023921 -0.001023557 -0.001801470 0.000285515 0.000207782 -0.001354728 -0.001854807 0.001164025 0.001365299 0.000771393 0.000443978 -0.000871388 0.001527549 -0.001290804 0.000368809 0.000192850 0.000139321 0.000829886 -0.000752030 -0.000351539 0.000937196 -0.000298316 0.000682223 -0.000238918 0.000362588 0.000385555 0.015361064 0.005259226 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26448103097 -1817.26448843028 -0.000007399308 -1817.26448845114 -0.000000020866 -1817.26448850541 -0.000000054267 -1817.26448850757 -0.000000002159 -1817.26448850820 -0.000000000632 -1817.26448850833 -0.000000000131 -1817.26448850849 -0.000000000163 -1817.26448851 8 1.811339702303e+03 -8.564329250013e+03 2.791575504480e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT88476.300S Fri Sep 17 20:33:20 2021 -2.77248618e-01 1.98700114e+00 -8.95662823e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2644885 5.933E-9 1.311E-5 -10.3066795,4.0899467,6.2167328,7.7086753,-6.904097,-1.0503419 C01 [X(C15H17Cl2N3O2)] 0.248718 -2.1288223 -0.4832257 0.000006095 -0.000008322 -0.000003430 0.000006663 -0.000009498 -0.000006201 0.000000914 -0.000017594 -0.000004508 -0.000014018 0.000001615 -0.000026658 0.000000188 0.000024064 0.000022875 0.000012700 0.000015134 0.000006085 0.000011675 -0.000009659 -0.000002298 0.000007578 -0.000014602 0.000062832 0.000028013 0.000011130 0.000000336 -0.000013216 0.000030021 -0.000000864 -0.000022852 0.000000599 -0.000018669 0.000024059 0.000009734 -0.000038398 -0.000012427 -0.000000743 -0.000004465 -0.000000725 0.000001416 0.000003015 0.000006098 -0.000022478 -0.000012945 0.000005406 -0.000003372 -0.000001748 -0.000013236 0.000004826 0.000019020 0.000008125 -0.000004397 -0.000008655 0.000001597 -0.000002572 0.000006387 -0.000002475 -0.000011675 -0.000015973 -0.000048655 0.000002436 -0.000004782 -0.000013524 0.000008846 0.000005196 -0.000003624 0.000004385 -0.000002910 0.000018619 0.000004382 -0.000002685 0.000015453 -0.000016865 -0.000005755 -0.000008005 -0.000001345 0.000006005 0.000010730 0.000003641 0.000010057 -0.000012775 -0.000013521 0.000000182 -0.000012356 -0.000013054 0.000006707 -0.000004316 0.000009121 0.000003221 0.000002437 0.000006891 0.000010467 -0.000005236 -0.000001794 0.000004415 0.000002309 0.000009799 -0.000003747 0.000000296 0.000001899 -0.000004798 0.000005879 0.000003670 0.000006407 0.000001462 -0.000009168 -0.000002601 -0.000000109 -0.000000491 -0.000002647 0.000002645 0.000005140 0.000002051 0.000008607 0.000002402 -0.000000521 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ15 PAULAPLA Optimization propiconazole_RS CONF240 water EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RS CONF240 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF240/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7663 1.7617 1.4132 1.4518 1.4275 1.4424 1.3637 1.452 1.3448 1.3206 1.3265 1.3633 1.5445 1.5343 1.5217 1.5199 1.0963 1.0946 1.0882 1.5355 1.0945 1.0956 1.0897 1.086 1.4012 1.3978 1.532 1.0963 1.0947 1.3926 1.3906 1.0813 1.094 1.0927 1.0947 1.3887 1.0813 1.3882 1.082 1.0773 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.9799 108.3772 121.8535 109.446 128.1366 102.613 102.6428 106.5119 106.4812 111.4909 111.9955 109.4516 110.8175 100.7578 107.8627 108.5739 117.8404 110.1816 110.8264 103.1099 110.2158 107.5416 111.6268 113.8432 110.1829 114.8372 106.7612 108.6381 108.8565 110.291 107.1343 111.2929 108.7452 108.1343 108.2559 111.3272 109.0322 124.05 118.8048 117.1429 114.9594 109.2651 107.5515 109.81 108.637 106.2369 122.2008 115.8189 121.9802 122.2692 118.5638 119.1665 110.6182 112.3083 110.8697 107.2414 107.7859 107.8254 118.6228 120.4742 120.903 118.5245 120.5693 120.9061 110.417 122.7527 126.8208 118.8765 119.6652 121.4583 114.8703 121.7558 123.3703 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -15.8356 -135.5109 103.5051 31.0093 155.1115 -84.732 -7.5261 108.5059 -128.1855 26.3299 -92.9465 146.9212 -172.8 -0.7571 90.314 -150.5223 -32.2599 -80.1331 39.0307 157.293 1.1206 -179.9287 172.5231 -8.5262 0.1703 -179.1638 -0.9404 -179.838 0.4727 179.7947 62.8062 -56.6493 -176.4785 -53.2444 -172.6999 67.4709 -175.7795 64.765 -55.0642 -171.5612 9.001 -53.9809 126.5813 70.0213 -109.4165 -34.053 84.2416 -150.2377 -151.0176 -32.723 92.7977 80.4833 -161.2221 -35.7014 172.6254 51.872 -63.3606 -74.2964 164.9502 49.7176 53.8979 -66.8555 177.9119 72.7434 -51.2203 -166.1309 -167.6609 68.3754 -46.5352 -50.3904 -174.3541 70.7353 0.2223 -179.9363 179.6687 -0.4899 179.9995 -0.2577 0.523 -179.7343 173.6996 -66.5203 54.1798 -62.6253 57.1547 177.8548 53.1682 172.9483 -66.3516 -179.9834 0.0747 0.1657 -179.7762 -0.2289 179.7417 -179.9702 0.0004 -179.9138 0.1517 0.0279 -179.9066 179.9443 -0.1217 -0.0261 179.9079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00167 0.00249 0.00342 0.00430 0.00536 0.00608 0.00709 0.00858 0.01054 0.01240 0.01689 0.01760 0.02040 0.02322 0.02420 0.02495 0.02716 0.02975 0.03375 0.03442 0.03466 0.03678 0.03769 0.03820 0.04114 0.04226 0.04420 0.04524 0.04607 0.05050 0.05153 0.05371 0.05914 0.06149 0.07104 0.07260 0.07305 0.07504 0.08330 0.09134 0.09424 0.10074 0.10472 0.10685 0.11085 0.11201 0.11651 0.11689 0.11804 0.11950 0.11971 0.12208 0.13484 0.14810 0.15069 0.15375 0.15832 0.16005 0.18122 0.18284 0.19342 0.19919 0.20223 0.21321 0.21420 0.22178 0.22598 0.23257 0.24359 0.24417 0.25174 0.25304 0.25408 0.26081 0.27887 0.28434 0.29072 0.30133 0.30758 0.31680 0.32320 0.32643 0.32922 0.32964 0.33147 0.33219 0.33381 0.33543 0.34141 0.34526 0.34796 0.35172 0.35600 0.36098 0.36307 0.36455 0.36746 0.37162 0.37661 0.37810 0.39535 0.39870 0.42010 0.42577 0.42951 0.44916 0.46400 0.48907 0.49930 0.50860 0.55058 Angle between quadratic step and forces= 71.39 degrees. 1 2 0.00040404 0.00000013 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33776 3.32908 2.67052 2.74358 2.69750 2.72571 2.57705 2.74390 2.54125 2.49558 2.50672 2.57626 2.91874 2.89936 2.87556 2.87218 2.07172 2.06853 2.05640 2.90168 2.06826 2.07040 2.05927 2.05224 2.64794 2.64155 2.89499 2.07167 2.06859 2.63156 2.62787 2.04328 2.06736 2.06482 2.06874 2.62419 2.04339 2.62328 2.04466 2.03582 2.03871 1.90206 1.89154 2.12675 1.91019 2.23641 1.79093 1.79145 1.85898 1.85845 1.94588 1.95469 1.91029 1.93413 1.75856 1.88256 1.89497 2.05670 1.92303 1.93429 1.79961 1.92363 1.87695 1.94826 1.98694 1.92305 2.00429 1.86333 1.89609 1.89991 1.92494 1.86985 1.94243 1.89796 1.88730 1.88942 1.94303 1.90297 2.16508 2.07353 2.04453 2.00642 1.90704 1.87713 1.91655 1.89607 1.85418 2.13281 2.02142 2.12896 2.13400 2.06933 2.07985 1.93065 1.96015 1.93504 1.87171 1.88122 1.88191 2.07036 2.10267 2.11016 2.06864 2.10433 2.11021 1.92714 2.14244 2.21344 2.07479 2.08855 2.11985 2.00487 2.12504 2.15322 -0.27638 -2.36511 1.80650 0.54121 2.70721 -1.47885 -0.13136 1.89379 -2.23726 0.45954 -1.62222 2.56426 -3.01593 -0.01321 1.57628 -2.62711 -0.56304 -1.39859 0.68121 2.74528 0.01956 -3.14035 3.01110 -0.14881 0.00297 -3.12700 -0.01641 -3.13877 0.00825 3.13801 1.09617 -0.98872 -3.08013 -0.92929 -3.01418 1.17759 -3.06793 1.13036 -0.96105 -2.99431 0.15710 -0.94215 2.20926 1.22210 -1.90968 -0.59434 1.47029 -2.62214 -2.63575 -0.57112 1.61963 1.40470 -2.81386 -0.62311 3.01288 0.90534 -1.10585 -1.29672 2.87892 0.86774 0.94070 -1.16685 3.10515 1.26961 -0.89396 -2.89953 -2.92624 1.19338 -0.81219 -0.87948 -3.04305 1.23456 0.00388 -3.14048 3.13581 -0.00855 3.14158 -0.00450 0.00913 -3.13695 3.03163 -1.16100 0.94562 -1.09302 0.99754 3.10415 0.92796 3.01852 -1.15805 -3.14130 0.00130 0.00289 -3.13769 -0.00399 3.13708 -3.14107 0.00001 -3.14009 0.00265 0.00049 -3.13996 3.14062 -0.00212 -0.00046 3.13999 -0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00003 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00002 -0.00012 -0.00015 -0.00007 -0.00000 0.00002 0.00002 0.00003 -0.00002 0.00002 0.00011 -0.00009 0.00003 0.00004 -0.00001 -0.00005 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00004 -0.00000 0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00005 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00013 0.00005 0.00019 0.00003 -0.00024 -0.00003 0.00001 0.00008 -0.00005 -0.00007 -0.00009 0.00014 -0.00002 0.00006 0.00010 -0.00000 -0.00012 -0.00001 -0.00000 0.00004 -0.00011 0.00006 0.00006 -0.00026 0.00019 -0.00014 0.00008 -0.00007 -0.00000 0.00008 0.00006 -0.00010 -0.00007 0.00001 -0.00001 -0.00005 0.00022 -0.00003 0.00002 0.00001 0.00005 -0.00005 0.00005 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00005 -0.00003 -0.00003 -0.00000 0.00005 0.00002 -0.00001 -0.00008 0.00004 0.00003 -0.00003 0.00006 -0.00003 -0.00001 -0.00003 0.00004 -0.00004 -0.00004 0.00009 0.00000 -0.00002 0.00001 -0.00053 -0.00045 -0.00035 0.00018 0.00011 0.00017 0.00067 0.00061 0.00063 -0.00056 -0.00060 -0.00081 0.00025 0.00002 -0.00028 -0.00040 -0.00016 -0.00003 -0.00015 0.00008 -0.00003 -0.00005 -0.00023 -0.00025 -0.00000 0.00000 0.00003 0.00005 -0.00001 -0.00002 0.00014 0.00030 0.00005 0.00012 0.00027 0.00003 0.00002 0.00017 -0.00007 0.00006 0.00014 0.00021 0.00028 0.00018 0.00026 0.00019 0.00012 0.00022 0.00009 0.00002 0.00012 0.00022 0.00014 0.00024 0.00025 0.00028 0.00020 0.00032 0.00035 0.00027 0.00019 0.00022 0.00014 0.00055 0.00060 0.00062 0.00056 0.00061 0.00062 0.00068 0.00073 0.00075 0.00020 0.00018 0.00013 0.00011 -0.00017 -0.00019 -0.00010 -0.00012 -0.00016 -0.00014 -0.00017 -0.00022 -0.00019 -0.00023 -0.00026 -0.00023 -0.00026 -0.00004 0.00003 -0.00002 0.00005 0.00000 0.00010 0.00003 0.00012 -0.00008 -0.00008 -0.00015 -0.00015 0.00009 0.00009 -0.00001 -0.00001 -0.00001 0.00007 0.00002 -0.00012 -0.00015 -0.00007 -0.00000 0.00002 0.00002 0.00003 -0.00002 0.00002 0.00011 -0.00009 0.00003 0.00004 -0.00001 -0.00005 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00004 -0.00000 0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00005 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00013 0.00005 0.00019 0.00003 -0.00024 -0.00003 0.00001 0.00008 -0.00005 -0.00007 -0.00009 0.00014 -0.00002 0.00006 0.00010 -0.00000 -0.00012 -0.00001 -0.00000 0.00004 -0.00011 0.00006 0.00006 -0.00026 0.00019 -0.00014 0.00008 -0.00007 -0.00000 0.00008 0.00006 -0.00010 -0.00007 0.00001 -0.00001 -0.00005 0.00022 -0.00003 0.00002 0.00001 0.00005 -0.00005 0.00005 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00005 -0.00003 -0.00003 -0.00000 0.00005 0.00002 -0.00001 -0.00008 0.00004 0.00003 -0.00003 0.00006 -0.00003 -0.00001 -0.00003 0.00004 -0.00004 -0.00004 0.00009 0.00000 -0.00002 0.00001 -0.00053 -0.00045 -0.00035 0.00018 0.00011 0.00017 0.00067 0.00061 0.00063 -0.00056 -0.00060 -0.00081 0.00025 0.00002 -0.00028 -0.00040 -0.00016 -0.00003 -0.00015 0.00008 -0.00003 -0.00005 -0.00023 -0.00025 -0.00000 0.00000 0.00003 0.00005 -0.00001 -0.00002 0.00014 0.00030 0.00005 0.00012 0.00027 0.00003 0.00002 0.00017 -0.00007 0.00006 0.00014 0.00021 0.00028 0.00018 0.00026 0.00019 0.00012 0.00022 0.00009 0.00002 0.00012 0.00022 0.00014 0.00024 0.00025 0.00028 0.00020 0.00032 0.00035 0.00027 0.00019 0.00022 0.00014 0.00055 0.00060 0.00062 0.00056 0.00061 0.00062 0.00068 0.00073 0.00075 0.00020 0.00018 0.00013 0.00011 -0.00017 -0.00019 -0.00010 -0.00012 -0.00016 -0.00014 -0.00017 -0.00022 -0.00019 -0.00023 -0.00026 -0.00023 -0.00026 -0.00004 0.00003 -0.00002 0.00005 0.00000 0.00010 0.00003 0.00012 -0.00008 -0.00008 -0.00015 -0.00015 0.00009 0.00009 -0.00001 -0.00001 3.33775 3.32916 2.67054 2.74346 2.69735 2.72564 2.57705 2.74392 2.54126 2.49561 2.50670 2.57629 2.91884 2.89927 2.87559 2.87222 2.07170 2.06848 2.05640 2.90170 2.06825 2.07037 2.05925 2.05221 2.64790 2.64155 2.89501 2.07166 2.06856 2.63153 2.62784 2.04328 2.06733 2.06479 2.06872 2.62413 2.04338 2.62324 2.04465 2.03581 2.03869 1.90193 1.89159 2.12693 1.91022 2.23616 1.79091 1.79146 1.85906 1.85840 1.94582 1.95460 1.91043 1.93411 1.75861 1.88266 1.89497 2.05658 1.92302 1.93428 1.79965 1.92352 1.87702 1.94832 1.98668 1.92324 2.00415 1.86341 1.89602 1.89990 1.92502 1.86991 1.94233 1.89789 1.88731 1.88941 1.94298 1.90319 2.16506 2.07355 2.04454 2.00647 1.90699 1.87718 1.91651 1.89607 1.85417 2.13279 2.02141 2.12899 2.13397 2.06931 2.07990 1.93062 1.96012 1.93504 1.87177 1.88124 1.88190 2.07028 2.10271 2.11019 2.06862 2.10439 2.11018 1.92713 2.14241 2.21349 2.07474 2.08851 2.11993 2.00487 2.12502 2.15323 -0.27692 -2.36556 1.80615 0.54140 2.70732 -1.47868 -0.13068 1.89440 -2.23663 0.45899 -1.62283 2.56345 -3.01568 -0.01320 1.57600 -2.62750 -0.56320 -1.39862 0.68106 2.74536 0.01953 -3.14040 3.01086 -0.14906 0.00297 -3.12700 -0.01639 -3.13872 0.00823 3.13799 1.09631 -0.98842 -3.08008 -0.92917 -3.01391 1.17762 -3.06792 1.13053 -0.96112 -2.99425 0.15723 -0.94194 2.20954 1.22228 -1.90942 -0.59414 1.47041 -2.62192 -2.63566 -0.57110 1.61975 1.40491 -2.81371 -0.62286 3.01313 0.90562 -1.10565 -1.29639 2.87928 0.86801 0.94089 -1.16662 3.10529 1.27016 -0.89336 -2.89892 -2.92567 1.19399 -0.81157 -0.87879 -3.04232 1.23531 0.00408 -3.14030 3.13594 -0.00844 3.14141 -0.00469 0.00903 -3.13707 3.03147 -1.16114 0.94545 -1.09324 0.99735 3.10393 0.92770 3.01828 -1.15832 -3.14135 0.00133 0.00287 -3.13764 -0.00399 3.13718 -3.14105 0.00013 -3.14017 0.00257 0.00033 -3.14011 3.14071 -0.00204 -0.00046 3.13998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.001531 0.000404 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.798756e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7663 1.7617 1.4132 1.4518 1.4275 1.4424 1.3637 1.452 1.3448 1.3206 1.3265 1.3633 1.5445 1.5343 1.5217 1.5199 1.0963 1.0946 1.0882 1.5355 1.0945 1.0956 1.0897 1.086 1.4012 1.3978 1.532 1.0963 1.0947 1.3926 1.3906 1.0813 1.094 1.0927 1.0947 1.3887 1.0813 1.3882 1.082 1.0773 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.9799 108.3772 121.8535 109.446 128.1366 102.613 102.6428 106.5119 106.4812 111.4909 111.9955 109.4516 110.8175 100.7578 107.8627 108.5739 117.8404 110.1816 110.8264 103.1099 110.2158 107.5416 111.6268 113.8432 110.1829 114.8372 106.7612 108.6381 108.8565 110.291 107.1343 111.2929 108.7452 108.1343 108.2559 111.3272 109.0322 124.05 118.8048 117.1429 114.9594 109.2651 107.5515 109.81 108.637 106.2369 122.2008 115.8189 121.9802 122.2692 118.5638 119.1665 110.6182 112.3083 110.8697 107.2414 107.7859 107.8254 118.6228 120.4742 120.903 118.5245 120.5693 120.9061 110.417 122.7527 126.8208 118.8765 119.6652 121.4583 114.8703 121.7558 123.3703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 -15.8356 -135.5109 103.5051 31.0093 155.1115 -84.732 -7.5261 108.5059 -128.1855 26.3299 -92.9465 146.9212 -172.8 -0.7571 90.314 -150.5223 -32.2599 -80.1331 39.0307 157.293 1.1206 -179.9287 172.5231 -8.5262 0.1703 -179.1638 -0.9404 -179.838 0.4727 179.7947 62.8062 -56.6493 -176.4785 -53.2444 -172.6999 67.4709 -175.7795 64.765 -55.0642 -171.5612 9.001 -53.9809 126.5813 70.0213 -109.4165 -34.053 84.2416 -150.2377 -151.0176 -32.723 92.7977 80.4833 -161.2221 -35.7014 172.6254 51.872 -63.3606 -74.2964 164.9502 49.7176 53.8979 -66.8555 177.9119 72.7434 -51.2203 -166.1309 -167.6609 68.3754 -46.5352 -50.3904 -174.3541 70.7353 0.2223 -179.9363 179.6687 -0.4899 179.9995 -0.2577 0.523 -179.7343 173.6996 -66.5203 54.1798 -62.6253 57.1547 177.8548 53.1682 172.9483 -66.3516 -179.9834 0.0747 0.1657 -179.7762 -0.2289 179.7417 -179.9702 0.0004 -179.9138 0.1517 0.0279 -179.9066 179.9443 -0.1217 -0.0261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 624 A 602 A 602 962 624 89 89 2144.1916507792 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481231306 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.384236 0.000000 4.602692 6.702694 0.000000 3.075031 6.731239 2.276262 0.000000 4.424273 8.235898 2.846989 2.869249 0.000000 4.475165 8.991695 3.880671 3.127059 1.363716 0.000000 6.465485 10.292444 4.111232 4.391104 2.193762 2.262064 0.000000 3.209305 6.094864 1.413178 1.427458 2.474406 3.301215 4.306661 0.000000 5.177570 7.353640 1.451841 2.321993 3.669145 4.368269 4.457807 2.332273 0.000000 4.498026 7.742383 2.290873 1.442383 3.279187 3.511007 4.097463 2.327307 1.521680 0.000000 6.622252 8.613886 2.402422 3.691811 4.263517 4.990330 4.347126 3.610976 1.519892 2.604952 0.000000 3.424241 6.812155 2.370887 2.464692 1.452008 2.461315 3.602475 1.544529 3.518308 3.350218 4.468162 0.000000 2.778648 4.561728 2.437155 2.418737 3.821770 4.619497 5.792494 1.534274 3.290654 3.484558 4.657590 2.534548 0.000000 7.636496 9.525314 3.805754 4.635647 5.586938 6.096559 5.403474 4.878939 2.574575 3.317507 1.535504 5.864317 5.826359 0.000000 1.766268 4.011616 3.760746 3.021466 4.553889 5.080425 6.652973 2.593247 4.478384 4.327900 5.925311 3.242041 1.401229 7.001711 0.000000 4.047308 4.015890 2.734268 3.532199 4.768010 5.757199 6.575438 2.524818 3.568270 4.259715 4.730099 3.515648 1.397849 5.862132 2.388429 0.000000 7.770211 10.344630 4.578906 4.740486 5.763285 5.927760 5.327926 5.364039 3.263347 3.300277 2.586494 6.262008 6.454153 1.531964 7.464745 6.770467 0.000000 2.683542 2.719317 4.871379 4.337197 5.884713 6.449451 8.001034 3.873165 5.562924 5.565807 6.989423 4.512333 2.443272 8.005088 1.392560 2.777206 8.565758 0.000000 4.544623 2.729703 4.118738 4.711656 6.053513 7.001545 7.934649 3.826681 4.848759 5.511217 5.993616 4.715194 2.442010 7.014126 2.780479 1.390608 7.957886 2.422288 0.000000 5.708638 9.112647 3.047901 3.726197 1.344770 2.211152 1.326501 3.279115 3.735325 3.655701 3.823110 2.515624 4.690636 5.140079 5.642778 5.377964 5.390947 6.938463 6.720869 0.000000 3.985238 1.761675 4.991923 5.015391 6.507048 7.276811 8.546322 4.333257 5.694665 6.046474 6.997235 5.102018 2.800079 7.990208 2.391721 2.388414 8.765341 1.388659 1.388181 7.383714 0.000000 5.763520 10.157059 4.450241 4.015912 2.095287 1.320602 1.363301 4.235752 4.736825 3.953340 4.975053 3.490609 5.680490 5.948994 6.292365 6.698025 5.641311 7.672325 8.011959 2.099956 8.418076 0.000000 5.276675 6.775715 2.079351 2.741183 4.600192 5.292130 5.547599 2.778731 1.096305 2.160661 2.167209 4.194309 3.241059 2.799159 4.361538 3.259180 3.613213 5.246364 4.358743 4.778948 5.224194 5.767391 0.000000 5.022119 8.670134 2.757081 2.090414 2.877656 2.896398 3.204129 2.861683 2.177497 1.094619 2.735583 3.423115 4.246574 3.446040 5.076976 5.085452 3.169250 6.392952 6.398647 3.054532 6.941280 3.047508 3.063051 0.000000 4.806288 7.985765 3.236390 2.052022 4.282036 4.310649 4.986743 3.193342 2.199642 1.088198 3.172341 4.318702 4.080504 3.414781 4.735460 4.824014 3.109575 5.869984 5.941661 4.688786 6.376554 4.716587 2.420888 1.790059 0.000000 7.047942 8.417258 2.534134 4.335293 4.688807 5.625389 4.868030 3.917785 2.113622 3.480687 1.094478 4.724280 4.761228 2.154525 6.119804 4.537812 3.498870 7.063636 5.725873 4.162411 6.875179 5.654195 2.501205 3.699433 4.102728 0.000000 6.774128 9.258099 2.657400 3.841534 3.722989 4.385282 3.382996 3.759143 2.138879 2.782415 1.095610 4.258258 5.037751 2.173695 6.275074 5.288597 2.780011 7.450007 6.627092 3.037909 7.579728 4.150359 3.059511 2.480811 3.503811 1.762043 0.000000 4.126095 6.693407 2.568048 3.376227 2.076721 3.293589 3.974214 2.151174 3.943252 4.138798 4.716588 1.089716 2.787962 6.209084 3.614991 3.397236 6.814455 4.694057 4.525993 2.723730 5.055001 4.151267 4.567729 4.235032 5.150257 4.727086 4.518556 0.000000 2.723373 6.656666 3.327742 2.805438 2.066233 2.585290 4.235021 2.187478 4.376277 3.962024 5.452046 1.086001 2.755456 6.783695 2.963778 3.920778 7.062710 4.197063 4.929072 3.326377 5.020831 3.817756 4.953494 4.055994 4.798272 5.762423 5.256126 1.771641 0.000000 7.656845 9.053642 4.054785 4.812625 6.205599 6.753226 6.310667 5.067837 2.759497 3.608986 2.161113 6.257689 5.758969 1.096282 6.884455 5.647197 2.164970 7.747273 6.654469 5.918363 7.626528 6.768279 2.533887 4.024383 3.511298 2.533868 3.070680 6.593371 7.130808 0.000000 8.616029 10.299584 4.518937 5.617426 6.225965 6.798399 5.777874 5.720281 3.472342 4.321863 2.137709 6.585700 6.676835 1.094652 7.918963 6.592043 2.148719 8.901099 7.725504 5.575407 8.795346 6.506230 3.718453 4.324528 4.490781 2.366495 2.545605 6.810051 7.565040 1.752479 0.000000 4.913170 4.866860 2.308878 3.768173 4.721727 5.835547 6.272600 2.683298 3.134852 4.164187 4.031427 3.664799 2.137393 5.194671 3.368721 1.081258 6.270281 3.858462 2.137399 5.062885 3.367637 6.604150 2.867776 4.920827 4.807206 3.655946 4.630403 3.411503 4.322743 5.012530 5.806575 0.000000 8.723721 11.133539 5.609709 5.741107 6.849521 6.966785 6.310246 6.408332 4.255209 4.312888 3.521359 7.349692 7.426888 2.173500 8.411501 7.676899 1.094001 9.458467 8.800726 6.446107 9.614881 6.622661 4.445941 4.216575 3.963250 4.302076 3.767005 7.896502 8.139583 2.525739 2.447521 7.158736 0.000000 7.021891 9.828824 4.429184 4.099409 5.539540 5.568818 5.393722 4.955675 3.065634 2.709805 2.927588 5.942459 5.982275 2.193537 6.846048 6.442625 1.092654 7.944242 7.593073 5.421473 8.257855 5.452918 3.329527 2.721869 2.236685 3.937474 3.196477 6.625840 6.623486 2.515752 3.074584 6.106847 1.760494 0.000000 7.941313 10.903499 4.733394 4.901709 5.403666 5.468654 4.598476 5.492531 3.617672 3.491996 2.814589 6.139176 6.757641 2.177212 7.775701 7.184866 1.094731 8.972600 8.456915 4.882846 9.255714 4.967803 4.230092 3.009638 3.507015 3.750472 2.562315 6.694013 6.942960 3.078768 2.536138 6.676562 1.768315 1.767671 0.000000 2.788942 2.861589 5.849206 5.042236 6.587570 7.000790 8.730973 4.744702 6.495431 6.333947 7.956879 5.255592 3.419855 8.933201 2.153087 3.858514 9.393225 1.081313 3.403097 7.730337 2.154063 8.272520 6.185931 7.130867 6.554107 8.090802 8.388419 5.501701 4.757263 8.667772 9.864532 4.939771 10.270788 8.698430 9.792190 0.000000 5.626430 2.879554 4.712578 5.607307 6.853978 7.886419 8.623061 4.677702 5.384972 6.248986 6.353785 5.563056 3.418786 7.306936 3.862458 2.152887 8.391107 3.403821 1.081986 7.381575 2.154226 8.825733 4.810225 7.140235 6.668060 5.924502 7.057647 5.246201 5.872987 6.870385 7.913470 2.467868 9.174893 8.123016 8.940893 4.299062 0.000000 6.204558 8.973296 2.881249 4.192833 2.129924 3.236783 2.152466 3.460415 3.710330 4.055016 3.585766 2.838159 4.731231 4.996158 5.841150 5.145568 5.528865 7.039711 6.465005 1.077311 7.287292 3.156427 4.692429 3.624603 5.118630 3.644935 2.866725 2.665960 3.791824 5.746121 5.291914 4.656184 6.559938 5.708153 5.096223 7.917230 6.993745 0.000000 6.375575 11.036076 5.424322 4.740031 3.135803 2.099412 2.154177 5.164987 5.548808 4.601535 5.736532 4.478748 6.589693 6.527372 7.098112 7.666883 5.987344 8.480545 8.967470 3.141431 9.306861 1.078837 6.557571 3.626152 5.196223 6.501907 4.890659 5.191020 4.675937 7.374088 7.071436 7.607453 6.879437 5.763452 5.226748 9.008093 9.809643 4.169327 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3859320 0.1429207 0.1196321 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.25D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.19D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26448850851 -1817.26448851 1 1.811339700569e+03 -8.564329253798e+03 2.791575509999e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12064 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= 790000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.53D+02 6.57D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 4.59D+01 8.72D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.32D-01 4.96D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.87D-03 3.27D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 6.05D-06 2.67D-04. 105 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.46D-08 1.18D-05. 48 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.26D-11 3.78D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.67D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 741 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.911 -16.920 292.675 3.238 -49.113 273.022 386.695 -15.611 308.602 -0.293 -60.684 294.390 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT97151.600S Fri Sep 17 21:41:14 2021 -2.77248200e-01 1.98700002e+00 -8.95661632e-01 3.78910590e+02 -1.69197565e+01 2.92674695e+02 3.23773853e+00 -4.91132404e+01 2.73021838e+02 -14.7752 -9.7059 -3.4725 0.0014 0.0020 0.0025 25.8958 31.9466 45.0775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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-0.000012357 -0.000013052 0.000006706 -0.000004312 0.000009118 0.000003221 0.000002439 0.000006891 0.000010465 -0.000005241 -0.000001802 0.000004410 0.000002313 0.000009802 -0.000003751 0.000000289 0.000001892 -0.000004806 0.000005879 0.000003669 0.000006407 0.000001455 -0.000009179 -0.000002607 -0.000000106 -0.000000495 -0.000002651 0.000002653 0.000005123 0.000002033 0.000008610 0.000002402 -0.000000520 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 17-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF24 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RS CONF240 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2144.1916507792 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481231306 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.384236 0.000000 4.602692 6.702694 0.000000 3.075031 6.731239 2.276262 0.000000 4.424273 8.235898 2.846989 2.869249 0.000000 4.475165 8.991695 3.880671 3.127059 1.363716 0.000000 6.465485 10.292444 4.111232 4.391104 2.193762 2.262064 0.000000 3.209305 6.094864 1.413178 1.427458 2.474406 3.301215 4.306661 0.000000 5.177570 7.353640 1.451841 2.321993 3.669145 4.368269 4.457807 2.332273 0.000000 4.498026 7.742383 2.290873 1.442383 3.279187 3.511007 4.097463 2.327307 1.521680 0.000000 6.622252 8.613886 2.402422 3.691811 4.263517 4.990330 4.347126 3.610976 1.519892 2.604952 0.000000 3.424241 6.812155 2.370887 2.464692 1.452008 2.461315 3.602475 1.544529 3.518308 3.350218 4.468162 0.000000 2.778648 4.561728 2.437155 2.418737 3.821770 4.619497 5.792494 1.534274 3.290654 3.484558 4.657590 2.534548 0.000000 7.636496 9.525314 3.805754 4.635647 5.586938 6.096559 5.403474 4.878939 2.574575 3.317507 1.535504 5.864317 5.826359 0.000000 1.766268 4.011616 3.760746 3.021466 4.553889 5.080425 6.652973 2.593247 4.478384 4.327900 5.925311 3.242041 1.401229 7.001711 0.000000 4.047308 4.015890 2.734268 3.532199 4.768010 5.757199 6.575438 2.524818 3.568270 4.259715 4.730099 3.515648 1.397849 5.862132 2.388429 0.000000 7.770211 10.344630 4.578906 4.740486 5.763285 5.927760 5.327926 5.364039 3.263347 3.300277 2.586494 6.262008 6.454153 1.531964 7.464745 6.770467 0.000000 2.683542 2.719317 4.871379 4.337197 5.884713 6.449451 8.001034 3.873165 5.562924 5.565807 6.989423 4.512333 2.443272 8.005088 1.392560 2.777206 8.565758 0.000000 4.544623 2.729703 4.118738 4.711656 6.053513 7.001545 7.934649 3.826681 4.848759 5.511217 5.993616 4.715194 2.442010 7.014126 2.780479 1.390608 7.957886 2.422288 0.000000 5.708638 9.112647 3.047901 3.726197 1.344770 2.211152 1.326501 3.279115 3.735325 3.655701 3.823110 2.515624 4.690636 5.140079 5.642778 5.377964 5.390947 6.938463 6.720869 0.000000 3.985238 1.761675 4.991923 5.015391 6.507048 7.276811 8.546322 4.333257 5.694665 6.046474 6.997235 5.102018 2.800079 7.990208 2.391721 2.388414 8.765341 1.388659 1.388181 7.383714 0.000000 5.763520 10.157059 4.450241 4.015912 2.095287 1.320602 1.363301 4.235752 4.736825 3.953340 4.975053 3.490609 5.680490 5.948994 6.292365 6.698025 5.641311 7.672325 8.011959 2.099956 8.418076 0.000000 5.276675 6.775715 2.079351 2.741183 4.600192 5.292130 5.547599 2.778731 1.096305 2.160661 2.167209 4.194309 3.241059 2.799159 4.361538 3.259180 3.613213 5.246364 4.358743 4.778948 5.224194 5.767391 0.000000 5.022119 8.670134 2.757081 2.090414 2.877656 2.896398 3.204129 2.861683 2.177497 1.094619 2.735583 3.423115 4.246574 3.446040 5.076976 5.085452 3.169250 6.392952 6.398647 3.054532 6.941280 3.047508 3.063051 0.000000 4.806288 7.985765 3.236390 2.052022 4.282036 4.310649 4.986743 3.193342 2.199642 1.088198 3.172341 4.318702 4.080504 3.414781 4.735460 4.824014 3.109575 5.869984 5.941661 4.688786 6.376554 4.716587 2.420888 1.790059 0.000000 7.047942 8.417258 2.534134 4.335293 4.688807 5.625389 4.868030 3.917785 2.113622 3.480687 1.094478 4.724280 4.761228 2.154525 6.119804 4.537812 3.498870 7.063636 5.725873 4.162411 6.875179 5.654195 2.501205 3.699433 4.102728 0.000000 6.774128 9.258099 2.657400 3.841534 3.722989 4.385282 3.382996 3.759143 2.138879 2.782415 1.095610 4.258258 5.037751 2.173695 6.275074 5.288597 2.780011 7.450007 6.627092 3.037909 7.579728 4.150359 3.059511 2.480811 3.503811 1.762043 0.000000 4.126095 6.693407 2.568048 3.376227 2.076721 3.293589 3.974214 2.151174 3.943252 4.138798 4.716588 1.089716 2.787962 6.209084 3.614991 3.397236 6.814455 4.694057 4.525993 2.723730 5.055001 4.151267 4.567729 4.235032 5.150257 4.727086 4.518556 0.000000 2.723373 6.656666 3.327742 2.805438 2.066233 2.585290 4.235021 2.187478 4.376277 3.962024 5.452046 1.086001 2.755456 6.783695 2.963778 3.920778 7.062710 4.197063 4.929072 3.326377 5.020831 3.817756 4.953494 4.055994 4.798272 5.762423 5.256126 1.771641 0.000000 7.656845 9.053642 4.054785 4.812625 6.205599 6.753226 6.310667 5.067837 2.759497 3.608986 2.161113 6.257689 5.758969 1.096282 6.884455 5.647197 2.164970 7.747273 6.654469 5.918363 7.626528 6.768279 2.533887 4.024383 3.511298 2.533868 3.070680 6.593371 7.130808 0.000000 8.616029 10.299584 4.518937 5.617426 6.225965 6.798399 5.777874 5.720281 3.472342 4.321863 2.137709 6.585700 6.676835 1.094652 7.918963 6.592043 2.148719 8.901099 7.725504 5.575407 8.795346 6.506230 3.718453 4.324528 4.490781 2.366495 2.545605 6.810051 7.565040 1.752479 0.000000 4.913170 4.866860 2.308878 3.768173 4.721727 5.835547 6.272600 2.683298 3.134852 4.164187 4.031427 3.664799 2.137393 5.194671 3.368721 1.081258 6.270281 3.858462 2.137399 5.062885 3.367637 6.604150 2.867776 4.920827 4.807206 3.655946 4.630403 3.411503 4.322743 5.012530 5.806575 0.000000 8.723721 11.133539 5.609709 5.741107 6.849521 6.966785 6.310246 6.408332 4.255209 4.312888 3.521359 7.349692 7.426888 2.173500 8.411501 7.676899 1.094001 9.458467 8.800726 6.446107 9.614881 6.622661 4.445941 4.216575 3.963250 4.302076 3.767005 7.896502 8.139583 2.525739 2.447521 7.158736 0.000000 7.021891 9.828824 4.429184 4.099409 5.539540 5.568818 5.393722 4.955675 3.065634 2.709805 2.927588 5.942459 5.982275 2.193537 6.846048 6.442625 1.092654 7.944242 7.593073 5.421473 8.257855 5.452918 3.329527 2.721869 2.236685 3.937474 3.196477 6.625840 6.623486 2.515752 3.074584 6.106847 1.760494 0.000000 7.941313 10.903499 4.733394 4.901709 5.403666 5.468654 4.598476 5.492531 3.617672 3.491996 2.814589 6.139176 6.757641 2.177212 7.775701 7.184866 1.094731 8.972600 8.456915 4.882846 9.255714 4.967803 4.230092 3.009638 3.507015 3.750472 2.562315 6.694013 6.942960 3.078768 2.536138 6.676562 1.768315 1.767671 0.000000 2.788942 2.861589 5.849206 5.042236 6.587570 7.000790 8.730973 4.744702 6.495431 6.333947 7.956879 5.255592 3.419855 8.933201 2.153087 3.858514 9.393225 1.081313 3.403097 7.730337 2.154063 8.272520 6.185931 7.130867 6.554107 8.090802 8.388419 5.501701 4.757263 8.667772 9.864532 4.939771 10.270788 8.698430 9.792190 0.000000 5.626430 2.879554 4.712578 5.607307 6.853978 7.886419 8.623061 4.677702 5.384972 6.248986 6.353785 5.563056 3.418786 7.306936 3.862458 2.152887 8.391107 3.403821 1.081986 7.381575 2.154226 8.825733 4.810225 7.140235 6.668060 5.924502 7.057647 5.246201 5.872987 6.870385 7.913470 2.467868 9.174893 8.123016 8.940893 4.299062 0.000000 6.204558 8.973296 2.881249 4.192833 2.129924 3.236783 2.152466 3.460415 3.710330 4.055016 3.585766 2.838159 4.731231 4.996158 5.841150 5.145568 5.528865 7.039711 6.465005 1.077311 7.287292 3.156427 4.692429 3.624603 5.118630 3.644935 2.866725 2.665960 3.791824 5.746121 5.291914 4.656184 6.559938 5.708153 5.096223 7.917230 6.993745 0.000000 6.375575 11.036076 5.424322 4.740031 3.135803 2.099412 2.154177 5.164987 5.548808 4.601535 5.736532 4.478748 6.589693 6.527372 7.098112 7.666883 5.987344 8.480545 8.967470 3.141431 9.306861 1.078837 6.557571 3.626152 5.196223 6.501907 4.890659 5.191020 4.675937 7.374088 7.071436 7.607453 6.879437 5.763452 5.226748 9.008093 9.809643 4.169327 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3859320 0.1429207 0.1196321 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.25D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.19D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26448850837 -1817.26448851 1 1.811339702578e+03 -8.564329254441e+03 2.791575508633e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1204.100S Fri Sep 17 21:42:10 2021 GINC-DEPAZ15 PAULAPLA 17-Sep-2021 0 Wavefunction propiconazole_RS CONF240 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2644885 RMSD=4.024e-09 Dipole=0.2487185,-2.1288231,-0.4832262 Quadrupole=-10.3066841,4.0899476,6.2167365,7.7086758,-6.9040978,-1.0503421 PG=C01 [X(C15H17Cl2N3O2)] 0 1.6698649053 2.3478485261 1.087306392 0 5.661639839 -1.028710461 -0.1989990216 0 -1.023685477 -0.9429017298 -0.673523484 0 -0.7715402944 0.4782609757 1.0866152101 0 -2.0604901351 1.6579475658 -1.1892443131 0 -2.5619276736 2.6047507365 -0.345534455 0 -4.2392923216 1.5134958616 -1.4003056054 0 -0.309170204 0.19423382 -0.2336793078 0 -1.6400005476 -1.5859336315 0.4729966439 0 -1.8923715337 -0.3838375118 1.371208504 0 -2.8458217051 -2.3670414073 -0.0229257643 0 -0.6457921839 1.3325360795 -1.2218714305 0 1.2018659946 -0.0696600537 -0.2001392352 0 -3.5171204093 -3.2564672628 1.033508324 0 2.1402520309 0.8122003726 0.3523071331 0 1.69156071 -1.2528041649 -0.7608083376 0 -4.3159310892 -2.5017991183 2.1008839724 0 3.5037760852 0.5293800296 0.3583740656 0 3.04669433 -1.5647658544 -0.7699473937 0 -3.0749148207 1.0138687866 -1.7929911016 0 3.9383303069 -0.6631082109 -0.2051058642 0 -3.865844706 2.4777170747 -0.511822165 0 -0.9049294306 -2.2554633722 0.9348236044 0 -2.8307035182 0.1194744815 1.1174359559 0 -1.8662208204 -0.6157065148 2.434095554 0 -2.4963954763 -2.9979316659 -0.8461881836 0 -3.5715914272 -1.661616576 -0.4424435234 0 -0.3859631046 1.0002859495 -2.2266503378 0 -0.0861441358 2.2341967147 -0.991220937 0 -2.7574126373 -3.8847472174 1.513030653 0 -4.192641399 -3.9396322328 0.5088944812 0 0.9878499886 -1.9479174581 -1.1975324038 0 -4.8526073879 -3.2023345086 2.7474647367 0 -3.6763856036 -1.8924383862 2.7439659536 0 -5.0551881465 -1.8394716381 1.6390861939 0 4.206389678 1.2259881888 0.7946180808 0 3.3952614411 -2.4907197316 -1.2079025164 0 -2.9199950275 0.2200733123 -2.5046699246 0 -4.5690354814 3.1044268053 0.0141509336 Gaussian 16 17-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF24 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum propiconazole_RS CONF240 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2144.1916507792 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481231306 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.384236 0.000000 4.602692 6.702694 0.000000 3.075031 6.731239 2.276262 0.000000 4.424273 8.235898 2.846989 2.869249 0.000000 4.475165 8.991695 3.880671 3.127059 1.363716 0.000000 6.465485 10.292444 4.111232 4.391104 2.193762 2.262064 0.000000 3.209305 6.094864 1.413178 1.427458 2.474406 3.301215 4.306661 0.000000 5.177570 7.353640 1.451841 2.321993 3.669145 4.368269 4.457807 2.332273 0.000000 4.498026 7.742383 2.290873 1.442383 3.279187 3.511007 4.097463 2.327307 1.521680 0.000000 6.622252 8.613886 2.402422 3.691811 4.263517 4.990330 4.347126 3.610976 1.519892 2.604952 0.000000 3.424241 6.812155 2.370887 2.464692 1.452008 2.461315 3.602475 1.544529 3.518308 3.350218 4.468162 0.000000 2.778648 4.561728 2.437155 2.418737 3.821770 4.619497 5.792494 1.534274 3.290654 3.484558 4.657590 2.534548 0.000000 7.636496 9.525314 3.805754 4.635647 5.586938 6.096559 5.403474 4.878939 2.574575 3.317507 1.535504 5.864317 5.826359 0.000000 1.766268 4.011616 3.760746 3.021466 4.553889 5.080425 6.652973 2.593247 4.478384 4.327900 5.925311 3.242041 1.401229 7.001711 0.000000 4.047308 4.015890 2.734268 3.532199 4.768010 5.757199 6.575438 2.524818 3.568270 4.259715 4.730099 3.515648 1.397849 5.862132 2.388429 0.000000 7.770211 10.344630 4.578906 4.740486 5.763285 5.927760 5.327926 5.364039 3.263347 3.300277 2.586494 6.262008 6.454153 1.531964 7.464745 6.770467 0.000000 2.683542 2.719317 4.871379 4.337197 5.884713 6.449451 8.001034 3.873165 5.562924 5.565807 6.989423 4.512333 2.443272 8.005088 1.392560 2.777206 8.565758 0.000000 4.544623 2.729703 4.118738 4.711656 6.053513 7.001545 7.934649 3.826681 4.848759 5.511217 5.993616 4.715194 2.442010 7.014126 2.780479 1.390608 7.957886 2.422288 0.000000 5.708638 9.112647 3.047901 3.726197 1.344770 2.211152 1.326501 3.279115 3.735325 3.655701 3.823110 2.515624 4.690636 5.140079 5.642778 5.377964 5.390947 6.938463 6.720869 0.000000 3.985238 1.761675 4.991923 5.015391 6.507048 7.276811 8.546322 4.333257 5.694665 6.046474 6.997235 5.102018 2.800079 7.990208 2.391721 2.388414 8.765341 1.388659 1.388181 7.383714 0.000000 5.763520 10.157059 4.450241 4.015912 2.095287 1.320602 1.363301 4.235752 4.736825 3.953340 4.975053 3.490609 5.680490 5.948994 6.292365 6.698025 5.641311 7.672325 8.011959 2.099956 8.418076 0.000000 5.276675 6.775715 2.079351 2.741183 4.600192 5.292130 5.547599 2.778731 1.096305 2.160661 2.167209 4.194309 3.241059 2.799159 4.361538 3.259180 3.613213 5.246364 4.358743 4.778948 5.224194 5.767391 0.000000 5.022119 8.670134 2.757081 2.090414 2.877656 2.896398 3.204129 2.861683 2.177497 1.094619 2.735583 3.423115 4.246574 3.446040 5.076976 5.085452 3.169250 6.392952 6.398647 3.054532 6.941280 3.047508 3.063051 0.000000 4.806288 7.985765 3.236390 2.052022 4.282036 4.310649 4.986743 3.193342 2.199642 1.088198 3.172341 4.318702 4.080504 3.414781 4.735460 4.824014 3.109575 5.869984 5.941661 4.688786 6.376554 4.716587 2.420888 1.790059 0.000000 7.047942 8.417258 2.534134 4.335293 4.688807 5.625389 4.868030 3.917785 2.113622 3.480687 1.094478 4.724280 4.761228 2.154525 6.119804 4.537812 3.498870 7.063636 5.725873 4.162411 6.875179 5.654195 2.501205 3.699433 4.102728 0.000000 6.774128 9.258099 2.657400 3.841534 3.722989 4.385282 3.382996 3.759143 2.138879 2.782415 1.095610 4.258258 5.037751 2.173695 6.275074 5.288597 2.780011 7.450007 6.627092 3.037909 7.579728 4.150359 3.059511 2.480811 3.503811 1.762043 0.000000 4.126095 6.693407 2.568048 3.376227 2.076721 3.293589 3.974214 2.151174 3.943252 4.138798 4.716588 1.089716 2.787962 6.209084 3.614991 3.397236 6.814455 4.694057 4.525993 2.723730 5.055001 4.151267 4.567729 4.235032 5.150257 4.727086 4.518556 0.000000 2.723373 6.656666 3.327742 2.805438 2.066233 2.585290 4.235021 2.187478 4.376277 3.962024 5.452046 1.086001 2.755456 6.783695 2.963778 3.920778 7.062710 4.197063 4.929072 3.326377 5.020831 3.817756 4.953494 4.055994 4.798272 5.762423 5.256126 1.771641 0.000000 7.656845 9.053642 4.054785 4.812625 6.205599 6.753226 6.310667 5.067837 2.759497 3.608986 2.161113 6.257689 5.758969 1.096282 6.884455 5.647197 2.164970 7.747273 6.654469 5.918363 7.626528 6.768279 2.533887 4.024383 3.511298 2.533868 3.070680 6.593371 7.130808 0.000000 8.616029 10.299584 4.518937 5.617426 6.225965 6.798399 5.777874 5.720281 3.472342 4.321863 2.137709 6.585700 6.676835 1.094652 7.918963 6.592043 2.148719 8.901099 7.725504 5.575407 8.795346 6.506230 3.718453 4.324528 4.490781 2.366495 2.545605 6.810051 7.565040 1.752479 0.000000 4.913170 4.866860 2.308878 3.768173 4.721727 5.835547 6.272600 2.683298 3.134852 4.164187 4.031427 3.664799 2.137393 5.194671 3.368721 1.081258 6.270281 3.858462 2.137399 5.062885 3.367637 6.604150 2.867776 4.920827 4.807206 3.655946 4.630403 3.411503 4.322743 5.012530 5.806575 0.000000 8.723721 11.133539 5.609709 5.741107 6.849521 6.966785 6.310246 6.408332 4.255209 4.312888 3.521359 7.349692 7.426888 2.173500 8.411501 7.676899 1.094001 9.458467 8.800726 6.446107 9.614881 6.622661 4.445941 4.216575 3.963250 4.302076 3.767005 7.896502 8.139583 2.525739 2.447521 7.158736 0.000000 7.021891 9.828824 4.429184 4.099409 5.539540 5.568818 5.393722 4.955675 3.065634 2.709805 2.927588 5.942459 5.982275 2.193537 6.846048 6.442625 1.092654 7.944242 7.593073 5.421473 8.257855 5.452918 3.329527 2.721869 2.236685 3.937474 3.196477 6.625840 6.623486 2.515752 3.074584 6.106847 1.760494 0.000000 7.941313 10.903499 4.733394 4.901709 5.403666 5.468654 4.598476 5.492531 3.617672 3.491996 2.814589 6.139176 6.757641 2.177212 7.775701 7.184866 1.094731 8.972600 8.456915 4.882846 9.255714 4.967803 4.230092 3.009638 3.507015 3.750472 2.562315 6.694013 6.942960 3.078768 2.536138 6.676562 1.768315 1.767671 0.000000 2.788942 2.861589 5.849206 5.042236 6.587570 7.000790 8.730973 4.744702 6.495431 6.333947 7.956879 5.255592 3.419855 8.933201 2.153087 3.858514 9.393225 1.081313 3.403097 7.730337 2.154063 8.272520 6.185931 7.130867 6.554107 8.090802 8.388419 5.501701 4.757263 8.667772 9.864532 4.939771 10.270788 8.698430 9.792190 0.000000 5.626430 2.879554 4.712578 5.607307 6.853978 7.886419 8.623061 4.677702 5.384972 6.248986 6.353785 5.563056 3.418786 7.306936 3.862458 2.152887 8.391107 3.403821 1.081986 7.381575 2.154226 8.825733 4.810225 7.140235 6.668060 5.924502 7.057647 5.246201 5.872987 6.870385 7.913470 2.467868 9.174893 8.123016 8.940893 4.299062 0.000000 6.204558 8.973296 2.881249 4.192833 2.129924 3.236783 2.152466 3.460415 3.710330 4.055016 3.585766 2.838159 4.731231 4.996158 5.841150 5.145568 5.528865 7.039711 6.465005 1.077311 7.287292 3.156427 4.692429 3.624603 5.118630 3.644935 2.866725 2.665960 3.791824 5.746121 5.291914 4.656184 6.559938 5.708153 5.096223 7.917230 6.993745 0.000000 6.375575 11.036076 5.424322 4.740031 3.135803 2.099412 2.154177 5.164987 5.548808 4.601535 5.736532 4.478748 6.589693 6.527372 7.098112 7.666883 5.987344 8.480545 8.967470 3.141431 9.306861 1.078837 6.557571 3.626152 5.196223 6.501907 4.890659 5.191020 4.675937 7.374088 7.071436 7.607453 6.879437 5.763452 5.226748 9.008093 9.809643 4.169327 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3859320 0.1429207 0.1196321 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.25D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.19D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26448850837 -1817.26448851 1 1.811339702578e+03 -8.564329254441e+03 2.791575508633e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0211 246.93 0.0027 0.000 87 90 0.19296 88 90 -0.38139 89 90 0.11275 89 91 0.54087 -1817.07996698 2 Singlet-A 5.4895 225.86 0.1795 0.000 86 90 -0.11756 87 90 -0.22122 87 91 -0.13298 88 91 0.22264 89 90 0.59448 3 Singlet-A 5.5410 223.76 0.0093 0.000 86 90 0.21349 87 90 0.53806 88 90 0.31437 88 91 0.11323 89 90 0.19474 4 Singlet-A 5.6749 218.48 0.0017 0.000 86 91 0.24782 87 91 0.56385 88 91 0.33523 5 Singlet-A 5.7589 215.29 0.0005 0.000 89 92 0.52454 89 93 -0.45104 6 Singlet-A 5.8937 210.37 0.0119 0.000 85 90 -0.19846 86 90 0.62052 87 90 -0.16959 88 90 -0.13842 7 Singlet-A 6.0035 206.52 0.1275 0.000 85 91 -0.20692 86 90 -0.10638 86 91 0.53878 87 90 0.14893 87 91 -0.18561 88 90 -0.19064 89 91 -0.19023 8 Singlet-A 6.0332 205.50 0.0222 0.000 86 91 -0.14825 87 92 -0.22728 87 93 0.18712 88 92 0.44323 88 93 -0.38599 9 Singlet-A 6.0603 204.58 0.6404 0.000 85 90 -0.16148 86 90 -0.10929 86 91 -0.26171 87 90 0.19574 88 90 -0.28097 88 91 0.30393 88 92 -0.10975 89 90 -0.13136 89 91 -0.28398 89 93 0.14702 10 Singlet-A 6.0930 203.48 0.2092 0.000 85 90 -0.10001 86 91 0.15698 87 90 -0.11597 87 91 -0.29163 88 90 0.26002 88 91 0.38267 88 93 -0.10538 89 90 -0.21235 89 91 0.20702 PT45125.200S Fri Sep 17 22:13:45 2021 GINC-DEPAZ15 PAULAPLA 17-Sep-2021 0 Electronic spectrum propiconazole_RS CONF240 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2644885 RMSD=3.863e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 1.6698649053 2.3478485261 1.087306392 0 5.661639839 -1.028710461 -0.1989990216 0 -1.023685477 -0.9429017298 -0.673523484 0 -0.7715402944 0.4782609757 1.0866152101 0 -2.0604901351 1.6579475658 -1.1892443131 0 -2.5619276736 2.6047507365 -0.345534455 0 -4.2392923216 1.5134958616 -1.4003056054 0 -0.309170204 0.19423382 -0.2336793078 0 -1.6400005476 -1.5859336315 0.4729966439 0 -1.8923715337 -0.3838375118 1.371208504 0 -2.8458217051 -2.3670414073 -0.0229257643 0 -0.6457921839 1.3325360795 -1.2218714305 0 1.2018659946 -0.0696600537 -0.2001392352 0 -3.5171204093 -3.2564672628 1.033508324 0 2.1402520309 0.8122003726 0.3523071331 0 1.69156071 -1.2528041649 -0.7608083376 0 -4.3159310892 -2.5017991183 2.1008839724 0 3.5037760852 0.5293800296 0.3583740656 0 3.04669433 -1.5647658544 -0.7699473937 0 -3.0749148207 1.0138687866 -1.7929911016 0 3.9383303069 -0.6631082109 -0.2051058642 0 -3.865844706 2.4777170747 -0.511822165 0 -0.9049294306 -2.2554633722 0.9348236044 0 -2.8307035182 0.1194744815 1.1174359559 0 -1.8662208204 -0.6157065148 2.434095554 0 -2.4963954763 -2.9979316659 -0.8461881836 0 -3.5715914272 -1.661616576 -0.4424435234 0 -0.3859631046 1.0002859495 -2.2266503378 0 -0.0861441358 2.2341967147 -0.991220937 0 -2.7574126373 -3.8847472174 1.513030653 0 -4.192641399 -3.9396322328 0.5088944812 0 0.9878499886 -1.9479174581 -1.1975324038 0 -4.8526073879 -3.2023345086 2.7474647367 0 -3.6763856036 -1.8924383862 2.7439659536 0 -5.0551881465 -1.8394716381 1.6390861939 0 4.206389678 1.2259881888 0.7946180808 0 3.3952614411 -2.4907197316 -1.2079025164 0 -2.9199950275 0.2200733123 -2.5046699246 0 -4.5690354814 3.1044268053 0.0141509336 Gaussian 16 17-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF24 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RS CONF240 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1159 A 1027 A 1027 1497 1159 89 89 2144.1916507792 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481231306 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.384236 0.000000 4.602692 6.702694 0.000000 3.075031 6.731239 2.276262 0.000000 4.424273 8.235898 2.846989 2.869249 0.000000 4.475165 8.991695 3.880671 3.127059 1.363716 0.000000 6.465485 10.292444 4.111232 4.391104 2.193762 2.262064 0.000000 3.209305 6.094864 1.413178 1.427458 2.474406 3.301215 4.306661 0.000000 5.177570 7.353640 1.451841 2.321993 3.669145 4.368269 4.457807 2.332273 0.000000 4.498026 7.742383 2.290873 1.442383 3.279187 3.511007 4.097463 2.327307 1.521680 0.000000 6.622252 8.613886 2.402422 3.691811 4.263517 4.990330 4.347126 3.610976 1.519892 2.604952 0.000000 3.424241 6.812155 2.370887 2.464692 1.452008 2.461315 3.602475 1.544529 3.518308 3.350218 4.468162 0.000000 2.778648 4.561728 2.437155 2.418737 3.821770 4.619497 5.792494 1.534274 3.290654 3.484558 4.657590 2.534548 0.000000 7.636496 9.525314 3.805754 4.635647 5.586938 6.096559 5.403474 4.878939 2.574575 3.317507 1.535504 5.864317 5.826359 0.000000 1.766268 4.011616 3.760746 3.021466 4.553889 5.080425 6.652973 2.593247 4.478384 4.327900 5.925311 3.242041 1.401229 7.001711 0.000000 4.047308 4.015890 2.734268 3.532199 4.768010 5.757199 6.575438 2.524818 3.568270 4.259715 4.730099 3.515648 1.397849 5.862132 2.388429 0.000000 7.770211 10.344630 4.578906 4.740486 5.763285 5.927760 5.327926 5.364039 3.263347 3.300277 2.586494 6.262008 6.454153 1.531964 7.464745 6.770467 0.000000 2.683542 2.719317 4.871379 4.337197 5.884713 6.449451 8.001034 3.873165 5.562924 5.565807 6.989423 4.512333 2.443272 8.005088 1.392560 2.777206 8.565758 0.000000 4.544623 2.729703 4.118738 4.711656 6.053513 7.001545 7.934649 3.826681 4.848759 5.511217 5.993616 4.715194 2.442010 7.014126 2.780479 1.390608 7.957886 2.422288 0.000000 5.708638 9.112647 3.047901 3.726197 1.344770 2.211152 1.326501 3.279115 3.735325 3.655701 3.823110 2.515624 4.690636 5.140079 5.642778 5.377964 5.390947 6.938463 6.720869 0.000000 3.985238 1.761675 4.991923 5.015391 6.507048 7.276811 8.546322 4.333257 5.694665 6.046474 6.997235 5.102018 2.800079 7.990208 2.391721 2.388414 8.765341 1.388659 1.388181 7.383714 0.000000 5.763520 10.157059 4.450241 4.015912 2.095287 1.320602 1.363301 4.235752 4.736825 3.953340 4.975053 3.490609 5.680490 5.948994 6.292365 6.698025 5.641311 7.672325 8.011959 2.099956 8.418076 0.000000 5.276675 6.775715 2.079351 2.741183 4.600192 5.292130 5.547599 2.778731 1.096305 2.160661 2.167209 4.194309 3.241059 2.799159 4.361538 3.259180 3.613213 5.246364 4.358743 4.778948 5.224194 5.767391 0.000000 5.022119 8.670134 2.757081 2.090414 2.877656 2.896398 3.204129 2.861683 2.177497 1.094619 2.735583 3.423115 4.246574 3.446040 5.076976 5.085452 3.169250 6.392952 6.398647 3.054532 6.941280 3.047508 3.063051 0.000000 4.806288 7.985765 3.236390 2.052022 4.282036 4.310649 4.986743 3.193342 2.199642 1.088198 3.172341 4.318702 4.080504 3.414781 4.735460 4.824014 3.109575 5.869984 5.941661 4.688786 6.376554 4.716587 2.420888 1.790059 0.000000 7.047942 8.417258 2.534134 4.335293 4.688807 5.625389 4.868030 3.917785 2.113622 3.480687 1.094478 4.724280 4.761228 2.154525 6.119804 4.537812 3.498870 7.063636 5.725873 4.162411 6.875179 5.654195 2.501205 3.699433 4.102728 0.000000 6.774128 9.258099 2.657400 3.841534 3.722989 4.385282 3.382996 3.759143 2.138879 2.782415 1.095610 4.258258 5.037751 2.173695 6.275074 5.288597 2.780011 7.450007 6.627092 3.037909 7.579728 4.150359 3.059511 2.480811 3.503811 1.762043 0.000000 4.126095 6.693407 2.568048 3.376227 2.076721 3.293589 3.974214 2.151174 3.943252 4.138798 4.716588 1.089716 2.787962 6.209084 3.614991 3.397236 6.814455 4.694057 4.525993 2.723730 5.055001 4.151267 4.567729 4.235032 5.150257 4.727086 4.518556 0.000000 2.723373 6.656666 3.327742 2.805438 2.066233 2.585290 4.235021 2.187478 4.376277 3.962024 5.452046 1.086001 2.755456 6.783695 2.963778 3.920778 7.062710 4.197063 4.929072 3.326377 5.020831 3.817756 4.953494 4.055994 4.798272 5.762423 5.256126 1.771641 0.000000 7.656845 9.053642 4.054785 4.812625 6.205599 6.753226 6.310667 5.067837 2.759497 3.608986 2.161113 6.257689 5.758969 1.096282 6.884455 5.647197 2.164970 7.747273 6.654469 5.918363 7.626528 6.768279 2.533887 4.024383 3.511298 2.533868 3.070680 6.593371 7.130808 0.000000 8.616029 10.299584 4.518937 5.617426 6.225965 6.798399 5.777874 5.720281 3.472342 4.321863 2.137709 6.585700 6.676835 1.094652 7.918963 6.592043 2.148719 8.901099 7.725504 5.575407 8.795346 6.506230 3.718453 4.324528 4.490781 2.366495 2.545605 6.810051 7.565040 1.752479 0.000000 4.913170 4.866860 2.308878 3.768173 4.721727 5.835547 6.272600 2.683298 3.134852 4.164187 4.031427 3.664799 2.137393 5.194671 3.368721 1.081258 6.270281 3.858462 2.137399 5.062885 3.367637 6.604150 2.867776 4.920827 4.807206 3.655946 4.630403 3.411503 4.322743 5.012530 5.806575 0.000000 8.723721 11.133539 5.609709 5.741107 6.849521 6.966785 6.310246 6.408332 4.255209 4.312888 3.521359 7.349692 7.426888 2.173500 8.411501 7.676899 1.094001 9.458467 8.800726 6.446107 9.614881 6.622661 4.445941 4.216575 3.963250 4.302076 3.767005 7.896502 8.139583 2.525739 2.447521 7.158736 0.000000 7.021891 9.828824 4.429184 4.099409 5.539540 5.568818 5.393722 4.955675 3.065634 2.709805 2.927588 5.942459 5.982275 2.193537 6.846048 6.442625 1.092654 7.944242 7.593073 5.421473 8.257855 5.452918 3.329527 2.721869 2.236685 3.937474 3.196477 6.625840 6.623486 2.515752 3.074584 6.106847 1.760494 0.000000 7.941313 10.903499 4.733394 4.901709 5.403666 5.468654 4.598476 5.492531 3.617672 3.491996 2.814589 6.139176 6.757641 2.177212 7.775701 7.184866 1.094731 8.972600 8.456915 4.882846 9.255714 4.967803 4.230092 3.009638 3.507015 3.750472 2.562315 6.694013 6.942960 3.078768 2.536138 6.676562 1.768315 1.767671 0.000000 2.788942 2.861589 5.849206 5.042236 6.587570 7.000790 8.730973 4.744702 6.495431 6.333947 7.956879 5.255592 3.419855 8.933201 2.153087 3.858514 9.393225 1.081313 3.403097 7.730337 2.154063 8.272520 6.185931 7.130867 6.554107 8.090802 8.388419 5.501701 4.757263 8.667772 9.864532 4.939771 10.270788 8.698430 9.792190 0.000000 5.626430 2.879554 4.712578 5.607307 6.853978 7.886419 8.623061 4.677702 5.384972 6.248986 6.353785 5.563056 3.418786 7.306936 3.862458 2.152887 8.391107 3.403821 1.081986 7.381575 2.154226 8.825733 4.810225 7.140235 6.668060 5.924502 7.057647 5.246201 5.872987 6.870385 7.913470 2.467868 9.174893 8.123016 8.940893 4.299062 0.000000 6.204558 8.973296 2.881249 4.192833 2.129924 3.236783 2.152466 3.460415 3.710330 4.055016 3.585766 2.838159 4.731231 4.996158 5.841150 5.145568 5.528865 7.039711 6.465005 1.077311 7.287292 3.156427 4.692429 3.624603 5.118630 3.644935 2.866725 2.665960 3.791824 5.746121 5.291914 4.656184 6.559938 5.708153 5.096223 7.917230 6.993745 0.000000 6.375575 11.036076 5.424322 4.740031 3.135803 2.099412 2.154177 5.164987 5.548808 4.601535 5.736532 4.478748 6.589693 6.527372 7.098112 7.666883 5.987344 8.480545 8.967470 3.141431 9.306861 1.078837 6.557571 3.626152 5.196223 6.501907 4.890659 5.191020 4.675937 7.374088 7.071436 7.607453 6.879437 5.763452 5.226748 9.008093 9.809643 4.169327 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3859320 0.1429207 0.1196321 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1027 RedAO= T EigKep= 1.06D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.87D-07 NBFU= 1024 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1129 1126 1126 1126 1129 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26901872494 -1817.33455771483 -0.065538989891 -1817.33448633809 0.000071376746 -1817.33501968117 -0.000533343083 -1817.33505414664 -0.000034465471 -1817.33505833031 -0.000004183672 -1817.33505880542 -0.000000475110 -1817.33505884101 -0.000000035589 -1817.33505884608 -0.000000005066 -1817.33505884631 -0.000000000233 -1817.33505884596 0.000000000352 -1817.33505884610 -0.000000000137 -1817.33505885 12 1.811020460294e+03 -8.564449863939e+03 2.791944790076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244007872 LenY= 4242663432 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT39384.600S Fri Sep 17 22:41:15 2021 GINC-DEPAZ15 PAULAPLA 17-Sep-2021 0 Single Point propiconazole_RS CONF240 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3350588 RMSD=5.859e-09 Dipole=0.2523122,-2.0922332,-0.4908755 Quadrupole=-10.4744225,4.0779839,6.3964386,7.6194594,-6.672045,-0.9827119 PG=C01 [X(C15H17Cl2N3O2)] 0 1.6698649053 2.3478485261 1.087306392 0 5.661639839 -1.028710461 -0.1989990216 0 -1.023685477 -0.9429017298 -0.673523484 0 -0.7715402944 0.4782609757 1.0866152101 0 -2.0604901351 1.6579475658 -1.1892443131 0 -2.5619276736 2.6047507365 -0.345534455 0 -4.2392923216 1.5134958616 -1.4003056054 0 -0.309170204 0.19423382 -0.2336793078 0 -1.6400005476 -1.5859336315 0.4729966439 0 -1.8923715337 -0.3838375118 1.371208504 0 -2.8458217051 -2.3670414073 -0.0229257643 0 -0.6457921839 1.3325360795 -1.2218714305 0 1.2018659946 -0.0696600537 -0.2001392352 0 -3.5171204093 -3.2564672628 1.033508324 0 2.1402520309 0.8122003726 0.3523071331 0 1.69156071 -1.2528041649 -0.7608083376 0 -4.3159310892 -2.5017991183 2.1008839724 0 3.5037760852 0.5293800296 0.3583740656 0 3.04669433 -1.5647658544 -0.7699473937 0 -3.0749148207 1.0138687866 -1.7929911016 0 3.9383303069 -0.6631082109 -0.2051058642 0 -3.865844706 2.4777170747 -0.511822165 0 -0.9049294306 -2.2554633722 0.9348236044 0 -2.8307035182 0.1194744815 1.1174359559 0 -1.8662208204 -0.6157065148 2.434095554 0 -2.4963954763 -2.9979316659 -0.8461881836 0 -3.5715914272 -1.661616576 -0.4424435234 0 -0.3859631046 1.0002859495 -2.2266503378 0 -0.0861441358 2.2341967147 -0.991220937 0 -2.7574126373 -3.8847472174 1.513030653 0 -4.192641399 -3.9396322328 0.5088944812 0 0.9878499886 -1.9479174581 -1.1975324038 0 -4.8526073879 -3.2023345086 2.7474647367 0 -3.6763856036 -1.8924383862 2.7439659536 0 -5.0551881465 -1.8394716381 1.6390861939 0 4.206389678 1.2259881888 0.7946180808 0 3.3952614411 -2.4907197316 -1.2079025164 0 -2.9199950275 0.2200733123 -2.5046699246 0 -4.5690354814 3.1044268053 0.0141509336