Gaussian 16 GINC-DEPAZ04 PAULAPLA Optimization propiconazole_RS CONF59 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-2651634/Gau-4872.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2651634/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF59/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propiconazole_RS CONF59 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 1.7309 1.7282 1.4009 1.4273 1.4026 1.4168 1.3371 1.4403 1.335 1.3065 1.3107 1.3471 1.5412 1.5217 1.5162 1.5124 1.0977 1.0975 1.0886 1.5254 1.0935 1.0947 1.0909 1.087 1.3926 1.392 1.5203 1.0942 1.0938 1.3865 1.3843 1.0799 1.0915 1.0905 1.0914 1.3833 1.0809 1.3827 1.0808 1.078 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.297 107.7998 121.3747 109.6233 128.0949 102.3803 102.0072 107.0862 107.9582 112.7526 109.4709 108.2819 111.1792 101.6744 110.5953 109.514 114.7771 110.1716 109.7945 102.5046 111.3713 108.5764 111.553 114.0551 108.6626 111.4864 109.4821 109.4612 109.3355 109.9591 107.0099 110.9007 109.3431 108.0407 109.3636 111.4761 107.6362 122.8141 119.8879 117.1932 112.4965 109.9255 109.3432 109.1046 109.607 106.1656 121.7857 116.3146 121.8925 122.1504 119.8718 117.9774 111.3417 111.2324 111.3398 107.5769 107.5959 107.5588 118.95 120.2972 120.7515 118.8373 120.1083 121.0542 110.5176 123.2371 126.2284 119.181 119.8577 120.9609 115.4578 121.4313 123.1088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -5.4904 -123.2785 113.5077 23.8754 146.2061 -92.6633 -17.1911 99.6038 -139.039 31.2819 -88.1151 152.2795 -170.8942 -0.9611 94.7707 -144.552 -27.6778 -73.1531 47.5241 164.3984 1.2691 179.8555 170.3376 -11.076 0.3807 -179.1113 -0.9491 -179.4834 0.3448 179.8273 -172.562 66.773 -52.1324 71.1949 -49.4701 -168.3755 -48.3961 -169.0612 72.0335 48.8245 -135.0036 167.1247 -16.7034 -72.5785 103.5935 -33.0223 86.2476 -150.1736 -152.4278 -33.1579 90.4209 83.0361 -157.6939 -34.1151 179.611 58.5004 -58.5074 -66.0877 172.8017 55.7939 58.6469 -62.4637 -179.4715 -178.3621 59.8394 -56.3355 -57.1661 -178.9645 64.8606 60.0447 -61.7538 -177.9286 -1.2553 177.7328 -177.5241 1.4641 -177.1562 2.6219 -0.7729 179.0051 58.988 178.9638 -61.0846 -178.7484 -58.7726 61.179 -62.8891 57.0867 177.0383 177.9402 -1.6614 -1.1003 179.2981 -0.2642 179.8723 179.9538 0.0902 -179.7518 -0.0018 -0.1521 179.5979 -179.5864 0.6653 0.2759 -179.4724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2171.6156808964 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= 7.82D-07 NBFU= 599 Berny optimization. local minimum Step number 13 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00283 0.00387 0.00476 0.00554 0.00744 0.00944 0.01161 0.01578 0.01855 0.02219 0.02248 0.02272 0.02289 0.02308 0.02309 0.02314 0.02649 0.02653 0.03270 0.03427 0.03647 0.03717 0.03977 0.04054 0.04626 0.04703 0.04912 0.04972 0.05133 0.05545 0.05575 0.05617 0.05846 0.06786 0.08263 0.08312 0.08332 0.08881 0.09288 0.10324 0.11088 0.11621 0.12176 0.12247 0.12921 0.14910 0.15377 0.15960 0.15998 0.16000 0.16001 0.16005 0.16021 0.16042 0.16225 0.18822 0.20693 0.21681 0.21905 0.22095 0.22413 0.23192 0.23463 0.24403 0.24649 0.24922 0.25012 0.26229 0.27634 0.29173 0.29837 0.30184 0.30422 0.31387 0.32510 0.33463 0.33950 0.34033 0.34295 0.34349 0.34401 0.34440 0.34647 0.34676 0.34753 0.34923 0.35002 0.35263 0.35878 0.35895 0.35930 0.36184 0.36283 0.37179 0.37868 0.39779 0.40296 0.41583 0.43871 0.44126 0.45564 0.47950 0.48468 0.48979 0.51625 0.52869 0.54640 0.57265 0.61168 0.66816 -3.86539746e-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 3.33620 3.32899 2.68596 2.74654 2.69049 2.71974 2.57731 2.74700 2.54056 2.49555 2.50766 2.57551 2.92236 2.89246 2.86938 2.86413 2.07101 2.07049 2.05658 2.89717 2.06919 2.07059 2.05877 2.05316 2.64672 2.64328 2.89014 2.07085 2.07117 2.63144 2.62713 2.04197 2.06886 2.06694 2.06888 2.62352 2.04359 2.62305 2.04464 2.03645 2.03869 1.89471 1.87573 2.12495 1.90990 2.23471 1.79144 1.79176 1.86373 1.86613 1.97118 1.90236 1.89641 1.96069 1.76607 1.90939 1.89268 2.02710 1.92104 1.93670 1.78642 1.92762 1.88193 1.94313 1.99403 1.92490 1.96053 1.89548 1.89654 1.91378 1.92130 1.87398 1.94590 1.90503 1.88949 1.88135 1.93577 1.90588 2.15494 2.08251 2.04390 1.95844 1.91087 1.90683 1.91117 1.91460 1.85928 2.13363 2.01988 2.12952 2.13375 2.07423 2.07519 1.93719 1.94226 1.93718 1.88250 1.88018 1.88199 2.07015 2.10278 2.11022 2.06883 2.10429 2.11007 1.92703 2.14250 2.21356 2.07521 2.08804 2.11992 2.00445 2.12483 2.15388 -0.15419 -2.18856 1.92923 0.48705 2.63526 -1.53342 -0.27290 1.73724 -2.40410 0.56638 -1.50404 2.67479 -2.99490 -0.01666 1.66616 -2.54055 -0.46778 -1.27945 0.79702 2.86979 0.02039 -3.13497 2.98549 -0.16987 0.00802 -3.12558 -0.01434 -3.14147 0.00364 3.13709 -3.08211 1.11055 -0.97504 1.19248 -0.89805 -2.98364 -0.91029 -3.00081 1.19678 0.88009 -2.32836 2.94454 -0.26391 -1.23244 1.84229 -0.63034 1.42910 -2.65940 -2.69528 -0.63584 1.55885 1.36904 -2.85471 -0.66002 3.13787 1.01805 -1.01526 -1.16079 3.00257 0.96926 1.05027 -1.06955 -3.10286 -3.10894 1.04842 -0.98159 -0.99962 -3.12544 1.12774 1.05832 -1.06750 -3.09750 -0.01858 3.10371 -3.09468 0.02760 -3.09664 0.03946 -0.01770 3.11841 1.04796 -3.13851 -1.04244 -3.10958 -1.01286 1.08321 -1.07496 1.02175 3.11782 3.10390 -0.02818 -0.01956 3.13154 0.00009 3.13965 -3.13602 0.00355 -3.13548 0.00067 -0.00343 3.13271 -3.13828 0.00880 0.00535 -3.13076 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00004 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 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-0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00008 -0.00006 -0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00005 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00004 0.00001 -0.00000 -0.00001 0.00007 0.00009 0.00009 -0.00011 -0.00008 -0.00013 0.00002 0.00004 0.00006 -0.00009 -0.00014 -0.00010 0.00012 0.00010 -0.00010 -0.00012 -0.00019 -0.00007 -0.00009 -0.00016 -0.00018 -0.00007 -0.00021 -0.00011 0.00001 -0.00006 0.00017 0.00006 -0.00012 -0.00004 0.00001 0.00001 0.00005 -0.00001 -0.00001 0.00003 -0.00004 -0.00004 -0.00000 0.00005 0.00010 0.00006 0.00011 0.00005 0.00010 0.00012 0.00013 0.00012 0.00008 0.00010 0.00009 0.00013 0.00014 0.00013 -0.00021 -0.00020 -0.00019 -0.00016 -0.00014 -0.00014 -0.00018 -0.00016 -0.00016 -0.00014 -0.00015 -0.00014 -0.00014 -0.00015 -0.00015 -0.00016 -0.00017 -0.00017 0.00003 0.00005 -0.00002 -0.00001 -0.00007 -0.00008 -0.00002 -0.00003 -0.00006 -0.00007 -0.00007 -0.00003 -0.00003 -0.00004 -0.00006 -0.00006 -0.00007 0.00004 0.00004 0.00003 0.00003 0.00002 0.00003 0.00003 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 3.33628 3.32909 2.68594 2.74654 2.69050 2.71977 2.57734 2.74702 2.54051 2.49549 2.50763 2.57549 2.92236 2.89245 2.86937 2.86414 2.07101 2.07048 2.05658 2.89716 2.06919 2.07060 2.05878 2.05316 2.64671 2.64331 2.89015 2.07085 2.07117 2.63146 2.62714 2.04197 2.06886 2.06694 2.06888 2.62353 2.04358 2.62305 2.04464 2.03646 2.03870 1.89472 1.87573 2.12490 1.90989 2.23477 1.79143 1.79175 1.86375 1.86616 1.97112 1.90232 1.89645 1.96070 1.76611 1.90940 1.89267 2.02710 1.92104 1.93667 1.78644 1.92761 1.88192 1.94316 1.99402 1.92488 1.96053 1.89548 1.89655 1.91376 1.92131 1.87397 1.94591 1.90504 1.88948 1.88134 1.93584 1.90583 2.15494 2.08255 2.04387 1.95845 1.91090 1.90683 1.91115 1.91459 1.85926 2.13360 2.01986 2.12957 2.13376 2.07423 2.07519 1.93720 1.94226 1.93719 1.88249 1.88018 1.88199 2.07010 2.10281 2.11024 2.06882 2.10428 2.11009 1.92704 2.14252 2.21353 2.07519 2.08802 2.11996 2.00446 2.12482 2.15387 -0.15412 -2.18847 1.92933 0.48694 2.63518 -1.53355 -0.27289 1.73728 -2.40404 0.56629 -1.50418 2.67469 -2.99478 -0.01656 1.66606 -2.54067 -0.46797 -1.27952 0.79694 2.86963 0.02021 -3.13504 2.98527 -0.16998 0.00804 -3.12564 -0.01416 -3.14141 0.00353 3.13705 -3.08209 1.11057 -0.97499 1.19247 -0.89805 -2.98361 -0.91033 -3.00085 1.19678 0.88014 -2.32826 2.94460 -0.26379 -1.23239 1.84239 -0.63022 1.42923 -2.65928 -2.69520 -0.63575 1.55894 1.36916 -2.85457 -0.65989 3.13766 1.01786 -1.01545 -1.16095 3.00243 0.96912 1.05009 -1.06972 -3.10303 -3.10908 1.04827 -0.98173 -0.99976 -3.12559 1.12759 1.05817 -1.06767 -3.09767 -0.01854 3.10375 -3.09470 0.02759 -3.09671 0.03939 -0.01771 3.11838 1.04790 -3.13858 -1.04252 -3.10960 -1.01289 1.08317 -1.07502 1.02169 3.11775 3.10394 -0.02814 -0.01953 3.13157 0.00011 3.13968 -3.13598 0.00359 -3.13549 0.00065 -0.00345 3.13269 -3.13829 0.00879 0.00533 -3.13077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.000549 0.000137 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.768058e-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 1.7654 1.7616 1.4214 1.4534 1.4237 1.4392 1.3639 1.4536 1.3444 1.3206 1.327 1.3629 1.5464 1.5306 1.5184 1.5156 1.0959 1.0957 1.0883 1.5331 1.095 1.0957 1.0895 1.0865 1.4006 1.3988 1.5294 1.0958 1.096 1.3925 1.3902 1.0806 1.0948 1.0938 1.0948 1.3883 1.0814 1.3881 1.082 1.0776 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 39 108.5588 107.4712 121.7506 109.4292 128.0394 102.6417 102.6602 106.7838 106.9212 112.9404 108.997 108.656 112.3393 101.1884 109.3999 108.4426 116.1444 110.0674 110.965 102.3542 110.4447 107.8268 111.3329 114.2494 110.2886 112.3302 108.6031 108.6637 109.6513 110.0825 107.3712 111.492 109.1504 108.2601 107.7936 110.9113 109.1991 123.4691 119.3193 117.1069 112.2105 109.4847 109.2536 109.5019 109.6984 106.5287 122.2481 115.7309 122.0125 122.2549 118.8445 118.8998 110.9931 111.2835 110.9925 107.8593 107.7262 107.8302 118.6109 120.4802 120.9066 118.535 120.5667 120.8981 110.4107 122.7561 126.8279 118.9006 119.6359 121.4627 114.8464 121.7436 123.4084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -8.8345 -125.3952 110.5369 27.9057 150.9894 -87.8587 -15.6363 99.5367 -137.7448 32.4513 -86.1751 153.2541 -171.5952 -0.9544 95.4642 -145.5626 -26.8017 -73.3072 45.666 164.4269 1.1684 -179.6203 171.0558 -9.7328 0.4596 -179.0825 -0.8214 -179.9928 0.2087 179.7423 -176.5917 63.6299 -55.8656 68.3241 -51.4543 -170.9498 -52.1556 -171.934 68.5705 50.4256 -133.4052 168.71 -15.1208 -70.6136 105.5557 -36.1159 81.8811 -152.3723 -154.4281 -36.4311 89.3155 78.44 -163.5629 -37.8163 179.7869 58.3301 -58.1701 -66.5086 172.0346 55.5343 60.176 -61.2809 -177.7811 -178.1293 60.0701 -56.2407 -57.2737 -179.0743 64.6148 60.6375 -61.1631 -177.4739 -1.0643 177.8294 -177.3122 1.5815 -177.4244 2.2611 -1.014 178.6715 60.0436 -179.8234 -59.7277 -178.1656 -58.0327 62.0631 -61.5908 58.5421 178.6379 177.8406 -1.6145 -1.1207 179.4241 0.0049 179.8887 -179.6804 0.2034 -179.6495 0.0384 -0.1968 179.4911 -179.8101 0.5042 0.3064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0474099532 PCM SMD-Coulomb. 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6.601745 4.479766 2.429425 7.796168 1.386520 2.762131 9.045980 0.000000 4.494547 2.697759 4.775979 4.061285 4.300861 4.105211 4.529533 3.812726 5.419149 5.307958 6.889491 4.648455 2.429929 7.801520 2.765886 1.384250 9.243546 2.406907 0.000000 5.386841 6.797843 4.492971 3.114724 1.335042 2.183821 1.310674 3.196431 5.146156 4.245075 6.246114 2.495867 3.570231 7.219479 4.556427 3.558909 8.453944 5.367267 4.530768 0.000000 3.949351 1.728236 5.057830 4.923803 4.820395 4.348616 5.303478 4.312593 5.908076 6.099096 7.275581 5.050991 2.792088 8.321837 2.385933 2.382069 9.682230 1.383286 1.382678 5.342579 0.000000 5.210323 5.810847 5.467011 4.587207 2.060062 1.306523 1.347139 4.183804 6.450263 5.879252 7.613147 3.441290 3.887514 8.768161 4.343043 3.808099 10.005627 4.729345 4.224773 2.065741 4.664969 0.000000 4.493286 7.206293 2.070966 2.734200 5.256649 6.110590 6.821935 2.835431 1.097672 2.156761 2.148604 4.193425 3.460236 2.742850 4.169425 4.101773 4.151557 5.223883 5.176234 5.758993 5.643804 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4.106826 2.529057 4.168412 3.979171 5.655192 3.511103 1.398765 6.588927 2.388200 0.000000 7.520745 11.263977 4.965161 5.919128 8.088151 9.217619 9.817939 6.107977 3.893441 4.571137 2.542079 6.787391 7.238249 1.529397 7.844485 8.034100 0.000000 2.681494 2.719316 4.387317 4.832119 4.651161 4.211031 5.745044 3.864580 5.412787 5.886081 6.612071 4.524657 2.443033 7.814100 1.392497 2.777050 9.045869 0.000000 4.542507 2.729162 4.804923 4.078503 4.427330 4.250387 4.778854 3.827725 5.397592 5.327030 6.863027 4.703574 2.442304 7.778544 2.779876 1.390217 9.217020 2.421930 0.000000 5.492890 7.023420 4.518811 3.105521 1.344405 2.210736 1.326996 3.229729 5.158118 4.226808 6.286530 2.515751 3.688136 7.269031 4.683340 3.718773 8.519991 5.531044 4.722401 0.000000 3.982751 1.761626 5.094562 4.950139 4.946966 4.506520 5.552351 4.329187 5.903722 6.128836 7.257465 5.099656 2.800029 8.307148 2.391219 2.388104 9.654812 1.388309 1.388061 5.527974 0.000000 5.364187 6.089704 5.562830 4.614675 2.095803 1.320588 1.362901 4.254401 6.529627 5.917320 7.722156 3.490787 4.038501 8.880468 4.521922 3.986536 10.132885 4.954438 4.453796 2.100281 4.908282 0.000000 4.561810 7.142362 2.078763 2.703085 5.239575 6.134274 6.812353 2.804547 1.095932 2.156065 2.164908 4.179832 3.391331 2.795749 4.139696 3.987199 4.204946 5.177388 5.060026 5.727874 5.553010 6.960553 0.000000 5.631573 8.668834 2.738445 2.091280 4.053236 5.360117 5.451115 2.787839 2.171743 1.095655 2.709186 3.159058 4.213492 3.286801 5.330866 4.768988 4.480856 6.603872 6.152372 4.151773 6.931019 5.998337 3.061793 0.000000 6.114971 8.175258 3.251943 2.052988 4.883056 6.072009 5.946747 3.204678 2.201665 1.088293 3.120469 4.189076 4.185209 3.204445 5.417520 4.336660 4.663920 6.486808 5.604843 4.808887 6.545083 6.559980 2.431603 1.792139 0.000000 4.798279 8.856309 2.640855 4.377396 6.193883 7.098132 8.151944 4.016381 2.134229 3.486802 1.094970 4.798942 4.939957 2.162980 5.275518 5.972153 2.763559 6.471489 7.062528 6.939881 7.257861 8.164881 2.489564 3.712042 4.063903 0.000000 5.272318 9.430023 2.640804 3.849310 5.444660 6.547158 7.330437 3.718497 2.135558 2.786035 1.095711 4.090566 5.047490 2.169022 5.665187 6.042086 2.796869 7.004311 7.318076 6.032720 7.714499 7.526378 3.057519 2.488802 3.495708 1.765206 0.000000 4.290827 7.847383 2.632535 2.576195 2.083042 3.281383 4.002037 2.146651 3.384078 2.940457 4.055850 1.089455 3.470711 5.253878 4.268297 4.349573 6.268214 5.569495 5.628729 2.761168 6.124701 4.156268 4.303858 2.536870 3.937500 4.630558 3.554127 0.000000 2.790259 6.824024 2.615927 3.360030 2.069606 2.565629 4.242070 2.184338 3.923324 4.025657 4.660047 1.086484 2.883536 6.090716 3.109244 4.048193 7.071828 4.358558 5.076096 3.341850 5.183695 3.808937 4.634733 3.973168 5.065619 4.860590 4.326364 1.773660 0.000000 7.075860 10.171779 4.108996 4.259896 6.732287 7.958513 8.177917 4.861924 2.776801 2.830526 2.161505 5.640360 6.042011 1.095847 6.963027 6.585371 2.158460 8.157265 7.836068 6.909251 8.525274 8.682572 3.145602 2.807478 2.658001 3.065892 2.505159 5.109233 6.220380 0.000000 6.711565 9.601145 4.083981 4.698571 7.317596 8.383871 8.880799 5.058236 2.743479 3.481504 2.158670 6.145293 5.913627 1.096015 6.617925 6.474691 2.161093 7.670563 7.551233 7.675344 8.073325 9.203319 2.555383 3.902585 3.321553 2.517781 3.068156 5.884766 6.581431 1.756567 0.000000 4.914691 4.862585 3.859671 2.283224 3.443195 3.915020 3.833702 2.697998 4.122569 3.571090 5.630692 3.653561 2.140681 6.392363 3.369611 1.080564 7.884777 3.857565 2.133612 3.383689 3.364865 4.078176 3.989486 4.343297 3.740993 6.127829 5.992374 4.290999 4.423185 6.217253 6.297426 0.000000 7.338002 11.234322 5.111930 6.407860 8.476126 9.508358 10.325946 6.391227 4.203177 5.166440 2.804674 7.106952 7.400045 2.176541 7.823091 8.286713 1.094793 8.974059 9.391106 9.047387 9.681730 10.511004 4.402288 5.179345 5.358713 2.577988 3.163839 6.695075 7.248655 3.074863 2.520874 8.271129 0.000000 8.525250 12.009485 5.899542 6.618839 8.948415 10.116246 10.565961 6.966966 4.704594 5.223794 3.496605 7.704205 8.070923 2.179407 8.744426 8.753410 1.093778 9.907628 9.920110 9.274391 10.430022 10.968025 4.892754 5.153988 5.109855 3.772524 3.797592 7.159994 8.063060 2.499086 2.505346 8.520851 1.769011 0.000000 7.667666 11.723663 5.125994 6.086958 7.966557 9.126277 9.718424 6.230180 4.220739 4.745733 2.802202 6.665578 7.498053 2.176542 8.112776 8.369207 1.094804 9.390152 9.618320 8.397376 10.058761 10.048860 4.768172 4.403904 4.970251 3.113657 2.611275 6.013617 6.912962 2.520887 3.076888 8.205664 1.768341 1.768692 0.000000 2.786612 2.861874 5.080239 5.811186 5.447344 4.868220 6.589851 4.734166 6.172571 6.791731 7.241797 5.270646 3.419591 8.490703 2.153184 3.858460 9.628669 1.081421 3.402859 6.423054 2.153875 5.661381 5.935041 7.475416 7.436755 6.960957 7.621660 6.313505 4.913656 8.928786 8.342504 4.938969 9.450408 10.521780 9.968816 0.000000 5.624073 2.878593 5.712309 4.675140 5.105131 4.927768 5.036810 4.681195 6.149914 5.917013 7.645973 5.541656 3.419204 8.433719 3.861813 2.152502 9.913709 3.403357 1.081979 5.151092 2.154027 4.866277 5.753865 6.757783 6.032332 7.916376 8.128867 6.406096 6.013193 8.403799 8.148340 2.462706 10.145362 10.543851 10.348694 4.298666 0.000000 6.068875 7.737636 4.535149 2.840144 2.129911 3.236779 2.153276 3.370049 4.888557 3.722368 5.942621 2.838553 4.117352 6.752830 5.279996 4.111843 7.992780 6.224042 5.248479 1.077645 6.190180 3.157030 5.507406 3.521630 4.178639 6.728498 5.663629 2.725531 3.818908 6.259146 7.197773 3.545298 8.625207 8.668734 7.848852 7.167704 5.613161 0.000000 5.905280 5.992891 6.487689 5.607682 3.136198 2.099269 2.154184 5.196015 7.504316 6.946112 8.718005 4.478524 4.768309 9.899647 5.050182 4.607196 11.159102 5.224596 4.780707 3.141922 5.084453 1.078827 7.873791 7.066854 7.566032 9.107107 8.545433 5.190741 4.661211 9.728141 10.186309 4.790340 11.502585 12.004251 11.089765 5.813339 5.089066 4.170135 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3211824 0.1553760 0.1280881 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= 609 609 609 609 609 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 2142.7729456991 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 -0.0462590245 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 2144.5447152856 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 -0.0466083565 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 2146.6397107875 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 -0.0467039590 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 2145.1885309948 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 -0.0466097398 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 2145.2474715536 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 -0.0465671731 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 2145.3258909125 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 -0.0465639492 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 2145.4447480480 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 -0.0465702053 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 2145.4721007646 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 -0.0465717709 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 2145.5199475572 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 -0.0465722527 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 2145.6002126258 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 -0.0465736473 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 2145.6554035031 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 -0.0465719415 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 2145.6628577262 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 -0.0465695762 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= 2.42D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.64D-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= 608 608 608 608 608 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.72830624888 -1816.94568749183 -0.217381242957 -1817.23262096410 -0.286933472265 -1817.24654023729 -0.013919273192 -1817.25807460605 -0.011534368761 -1817.25848441465 -0.000409808602 -1817.25852946972 -0.000045055070 -1817.25853259211 -0.000003122390 -1817.25853284809 -0.000000255982 -1817.25853287111 -0.000000023018 -1817.25853287355 -0.000000002440 -1817.25853287383 -0.000000000281 -1817.25853287386 -0.000000000025 -1817.25853287383 0.000000000023 -1817.25853287392 -0.000000000085 -1817.25853287 15 1.812055024649e+03 -8.620174444100e+03 2.819286536347e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.94180797e+00 -1.16778990e-01 -9.03451942e-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 -0.003811659 -0.008441801 -0.012963616 0.014712231 0.003211472 -0.000890127 -0.001508592 -0.009858755 -0.011006462 0.001445919 0.011380174 0.009868108 -0.009921958 -0.006944586 0.003794669 0.009771196 -0.004732763 -0.015129015 0.002424693 0.013828863 0.005805410 0.006202468 0.007832673 -0.006736260 -0.004302079 -0.006599358 0.009493405 -0.009722496 -0.004471447 0.007187279 -0.000754359 -0.001529710 -0.001968979 -0.007518610 -0.004792409 -0.004906077 0.000335174 -0.000636120 0.001640523 -0.000374337 0.000140665 0.002932683 0.002941759 0.003142176 0.004402275 -0.001342226 0.002420011 0.004497727 -0.002131426 -0.002582153 0.000038949 0.003471625 -0.001874334 -0.003551983 0.000904387 0.002865675 0.004262357 -0.011988633 -0.003119829 0.010628842 -0.007406542 -0.001698864 -0.000035881 0.011561971 0.013073157 -0.005994433 0.001058243 0.001336128 -0.001021284 0.000850090 0.000400137 -0.001922779 0.001279861 0.000099636 0.000282065 0.001459655 -0.000287545 -0.000691037 0.000015874 0.001415613 -0.000469972 0.000983959 -0.000935572 0.002552473 0.001613560 -0.000862100 0.000584004 -0.000277953 0.001400786 0.000310703 0.001461733 -0.000687170 0.000625612 -0.001904576 -0.000438099 -0.000318207 0.001205585 -0.001533566 -0.001330041 -0.000918218 -0.000876226 0.002030291 -0.001547883 0.001195342 -0.001419392 0.000351616 -0.000177831 -0.000475512 0.000966659 0.000583609 0.000437585 0.000086396 -0.001532286 -0.000339188 0.000326894 0.000286407 -0.000204715 0.015129015 0.005156180 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26333996740 -1817.26334491673 -0.000004949334 -1817.26334492422 -0.000000007484 -1817.26334496909 -0.000000044869 -1817.26334497120 -0.000000002115 -1817.26334497164 -0.000000000442 -1817.26334497169 -0.000000000045 -1817.26334497161 0.000000000084 -1817.26334497 8 1.811344125208e+03 -8.567746221581e+03 2.793515572809e+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) PT108405.200S Fri Sep 17 04:32:28 2021 2.97154568e+00 -2.18181595e-01 -9.64132693e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.263345 9.136E-9 1.159E-5 7.8158079,-10.7777911,2.9619832,4.4784648,-3.9163568,-2.966469 C01 [X(C15H17Cl2N3O2)] -2.0223882 -1.6817041 1.6997224 -0.000008210 -0.000009181 -0.000014214 0.000024932 0.000007174 0.000005241 0.000016421 0.000004652 -0.000007283 -0.000001120 0.000014763 -0.000001451 -0.000012754 0.000021090 0.000042842 0.000018476 0.000041538 -0.000000943 0.000011612 -0.000027844 0.000008710 -0.000013280 -0.000014953 0.000011454 -0.000009842 0.000013386 -0.000002949 0.000002728 -0.000015956 -0.000001767 0.000005933 -0.000001507 -0.000001527 0.000025450 -0.000006924 0.000006469 -0.000014797 -0.000009960 -0.000011769 0.000001114 0.000001630 -0.000007430 -0.000001212 0.000014316 0.000021919 0.000000248 0.000003776 0.000008287 0.000000720 0.000000001 -0.000004304 0.000021775 -0.000007220 -0.000015842 0.000010836 0.000006012 0.000007491 0.000000510 0.000004825 -0.000035971 -0.000022914 -0.000000555 0.000009251 -0.000024587 -0.000034334 -0.000007363 -0.000000246 -0.000004562 0.000000933 -0.000003259 0.000000610 0.000002615 -0.000006130 0.000002204 0.000000856 0.000000214 -0.000001146 -0.000002982 -0.000001119 -0.000002221 -0.000004718 -0.000002157 -0.000004836 -0.000003628 -0.000008602 0.000002386 -0.000008678 -0.000001391 -0.000002194 0.000000909 0.000000543 -0.000002047 -0.000000151 -0.000001979 0.000003566 0.000003491 0.000000207 -0.000004560 -0.000005169 -0.000000833 -0.000003186 -0.000003268 -0.000001727 -0.000002218 -0.000005267 0.000000360 0.000005059 0.000005671 -0.000003854 -0.000000064 0.000005675 -0.000006126 0.000004357 0.000003285 0.000004055 0.000004122 0.000001577 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-DEPAZ04 PAULAPLA Optimization propiconazole_RS CONF59 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 CONF59 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/CONF59/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 1.7654 1.7616 1.4214 1.4534 1.4237 1.4392 1.3639 1.4536 1.3444 1.3206 1.327 1.3629 1.5464 1.5306 1.5184 1.5156 1.0959 1.0957 1.0883 1.5331 1.095 1.0957 1.0895 1.0865 1.4006 1.3988 1.5294 1.0958 1.096 1.3925 1.3902 1.0806 1.0948 1.0938 1.0948 1.3883 1.0814 1.3881 1.082 1.0776 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 39 108.5588 107.4712 121.7506 109.4292 128.0394 102.6417 102.6602 106.7838 106.9212 112.9404 108.997 108.656 112.3393 101.1884 109.3999 108.4426 116.1444 110.0674 110.965 102.3542 110.4447 107.8268 111.3329 114.2494 110.2886 112.3302 108.6031 108.6637 109.6513 110.0825 107.3712 111.492 109.1504 108.2601 107.7936 110.9113 109.1991 123.4691 119.3193 117.1069 112.2105 109.4847 109.2536 109.5019 109.6984 106.5287 122.2481 115.7309 122.0125 122.2549 118.8445 118.8998 110.9931 111.2835 110.9925 107.8593 107.7262 107.8302 118.6109 120.4802 120.9066 118.535 120.5667 120.8981 110.4107 122.7561 126.8279 118.9006 119.6359 121.4627 114.8464 121.7436 123.4084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -8.8345 -125.3952 110.5369 27.9057 150.9894 -87.8587 -15.6363 99.5367 -137.7448 32.4513 -86.1751 153.2541 -171.5952 -0.9544 95.4642 -145.5626 -26.8017 -73.3072 45.666 164.4269 1.1684 -179.6203 171.0558 -9.7328 0.4596 -179.0825 -0.8214 -179.9928 0.2087 179.7423 -176.5917 63.6299 -55.8656 68.3241 -51.4543 -170.9498 -52.1556 -171.934 68.5705 50.4256 -133.4052 168.71 -15.1208 -70.6136 105.5557 -36.1159 81.8811 -152.3723 -154.4281 -36.4311 89.3155 78.44 -163.5629 -37.8163 179.7869 58.3301 -58.1701 -66.5086 172.0346 55.5343 60.176 -61.2809 -177.7811 -178.1293 60.0701 -56.2407 -57.2737 -179.0743 64.6148 60.6375 -61.1631 -177.4739 -1.0643 177.8294 -177.3122 1.5815 -177.4244 2.2611 -1.014 178.6715 60.0436 -179.8234 -59.7277 -178.1656 -58.0327 62.0631 -61.5908 58.5421 178.6379 177.8406 -1.6145 -1.1207 179.4241 0.0049 179.8887 -179.6804 0.2034 -179.6495 0.0384 -0.1968 179.4911 -179.8101 0.5042 0.3064 -179.3792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00119 0.00219 0.00277 0.00351 0.00391 0.00432 0.00588 0.00804 0.00903 0.01329 0.01685 0.01766 0.02042 0.02396 0.02445 0.02491 0.02719 0.02992 0.03419 0.03556 0.03706 0.03774 0.03791 0.03849 0.03934 0.04236 0.04359 0.04495 0.04527 0.04691 0.05147 0.05194 0.05744 0.05999 0.06851 0.07170 0.07223 0.07236 0.08171 0.08793 0.09100 0.09867 0.10004 0.10650 0.11112 0.11278 0.11809 0.11932 0.12016 0.12034 0.12270 0.12353 0.13230 0.13733 0.14416 0.15352 0.15412 0.15774 0.17194 0.17851 0.18382 0.19441 0.19989 0.20217 0.20969 0.21561 0.22334 0.22716 0.23910 0.24275 0.24918 0.25251 0.25295 0.26163 0.27538 0.27920 0.28696 0.29414 0.29996 0.30828 0.32078 0.32203 0.32612 0.32710 0.32848 0.33048 0.33174 0.33210 0.33551 0.33870 0.34166 0.34538 0.34851 0.35343 0.35724 0.36218 0.36383 0.36510 0.37107 0.37382 0.37869 0.38579 0.39882 0.41938 0.42835 0.45331 0.46443 0.48876 0.50412 0.52471 0.55022 Angle between quadratic step and forces= 72.10 degrees. 1 2 0.00031987 0.00000007 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 3.33620 3.32899 2.68596 2.74654 2.69049 2.71974 2.57731 2.74700 2.54056 2.49555 2.50766 2.57551 2.92236 2.89246 2.86938 2.86413 2.07101 2.07049 2.05658 2.89717 2.06919 2.07059 2.05877 2.05316 2.64672 2.64328 2.89014 2.07085 2.07117 2.63144 2.62713 2.04197 2.06886 2.06694 2.06888 2.62352 2.04359 2.62305 2.04464 2.03645 2.03869 1.89471 1.87573 2.12495 1.90990 2.23471 1.79144 1.79176 1.86373 1.86613 1.97118 1.90236 1.89641 1.96069 1.76607 1.90939 1.89268 2.02710 1.92104 1.93670 1.78642 1.92762 1.88193 1.94313 1.99403 1.92490 1.96053 1.89548 1.89654 1.91378 1.92130 1.87398 1.94590 1.90503 1.88949 1.88135 1.93577 1.90588 2.15494 2.08251 2.04390 1.95844 1.91087 1.90683 1.91117 1.91460 1.85928 2.13363 2.01988 2.12952 2.13375 2.07423 2.07519 1.93719 1.94226 1.93718 1.88250 1.88018 1.88199 2.07015 2.10278 2.11022 2.06883 2.10429 2.11007 1.92703 2.14250 2.21356 2.07521 2.08804 2.11992 2.00445 2.12483 2.15388 -0.15419 -2.18856 1.92923 0.48705 2.63526 -1.53342 -0.27290 1.73724 -2.40410 0.56638 -1.50404 2.67479 -2.99490 -0.01666 1.66616 -2.54055 -0.46778 -1.27945 0.79702 2.86979 0.02039 -3.13497 2.98549 -0.16987 0.00802 -3.12558 -0.01434 -3.14147 0.00364 3.13709 -3.08211 1.11055 -0.97504 1.19248 -0.89805 -2.98364 -0.91029 -3.00081 1.19678 0.88009 -2.32836 2.94454 -0.26391 -1.23244 1.84229 -0.63034 1.42910 -2.65940 -2.69528 -0.63584 1.55885 1.36904 -2.85471 -0.66002 3.13787 1.01805 -1.01526 -1.16079 3.00257 0.96926 1.05027 -1.06955 -3.10286 -3.10894 1.04842 -0.98159 -0.99962 -3.12544 1.12774 1.05832 -1.06750 -3.09750 -0.01858 3.10371 -3.09468 0.02760 -3.09664 0.03946 -0.01770 3.11841 1.04796 -3.13851 -1.04244 -3.10958 -1.01286 1.08321 -1.07496 1.02175 3.11782 3.10390 -0.02818 -0.01956 3.13154 0.00009 3.13965 -3.13602 0.00355 -3.13548 0.00067 -0.00343 3.13271 -3.13828 0.00880 0.00535 -3.13076 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00004 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00013 -0.00005 0.00001 0.00001 0.00004 0.00008 0.00001 -0.00006 -0.00009 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00003 0.00001 0.00001 0.00001 0.00004 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00007 -0.00001 0.00007 -0.00002 -0.00000 0.00005 0.00004 -0.00008 -0.00006 0.00003 0.00002 0.00003 0.00001 -0.00001 0.00003 0.00000 -0.00006 0.00002 -0.00001 -0.00000 0.00003 0.00003 -0.00006 -0.00001 -0.00001 0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00005 0.00014 -0.00010 0.00001 0.00003 -0.00003 0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00005 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00004 -0.00005 -0.00001 -0.00003 0.00003 0.00002 -0.00000 -0.00002 -0.00006 -0.00003 -0.00003 -0.00002 0.00005 -0.00003 0.00013 0.00017 0.00018 -0.00015 -0.00019 -0.00011 0.00016 0.00007 -0.00036 -0.00042 -0.00054 -0.00024 -0.00030 -0.00043 -0.00015 -0.00008 -0.00026 -0.00019 0.00003 -0.00005 0.00016 0.00008 -0.00012 -0.00004 -0.00003 0.00000 0.00008 -0.00008 -0.00004 0.00004 -0.00009 -0.00006 0.00002 0.00012 0.00021 0.00016 0.00025 0.00012 0.00021 0.00010 0.00011 0.00007 0.00004 0.00005 0.00002 0.00010 0.00011 0.00008 -0.00034 -0.00030 -0.00030 -0.00026 -0.00023 -0.00023 -0.00029 -0.00025 -0.00025 -0.00018 -0.00020 -0.00019 -0.00021 -0.00023 -0.00021 -0.00023 -0.00025 -0.00023 0.00007 0.00008 -0.00002 -0.00001 -0.00012 -0.00012 -0.00003 -0.00004 -0.00009 -0.00010 -0.00010 -0.00004 -0.00005 -0.00006 -0.00008 -0.00009 -0.00010 0.00005 0.00006 0.00004 0.00005 0.00004 0.00005 0.00005 0.00006 -0.00003 -0.00003 -0.00003 -0.00004 -0.00001 -0.00000 -0.00002 -0.00001 0.00012 0.00013 -0.00005 0.00001 0.00001 0.00004 0.00008 0.00001 -0.00006 -0.00009 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00003 0.00001 0.00001 0.00001 0.00004 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00007 -0.00001 0.00007 -0.00002 -0.00000 0.00005 0.00004 -0.00008 -0.00006 0.00003 0.00002 0.00003 0.00001 -0.00001 0.00003 0.00000 -0.00006 0.00002 -0.00001 -0.00000 0.00003 0.00003 -0.00006 -0.00001 -0.00001 0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00005 0.00014 -0.00010 0.00001 0.00003 -0.00003 0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00005 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00004 -0.00005 -0.00001 -0.00003 0.00003 0.00002 -0.00000 -0.00002 -0.00006 -0.00003 -0.00003 -0.00002 0.00005 -0.00003 0.00013 0.00017 0.00018 -0.00015 -0.00019 -0.00011 0.00016 0.00007 -0.00036 -0.00042 -0.00054 -0.00024 -0.00030 -0.00043 -0.00015 -0.00008 -0.00026 -0.00019 0.00003 -0.00005 0.00016 0.00008 -0.00012 -0.00004 -0.00003 0.00000 0.00008 -0.00008 -0.00004 0.00004 -0.00009 -0.00006 0.00002 0.00012 0.00021 0.00016 0.00025 0.00012 0.00021 0.00010 0.00011 0.00007 0.00004 0.00005 0.00002 0.00010 0.00011 0.00008 -0.00034 -0.00030 -0.00030 -0.00026 -0.00023 -0.00023 -0.00029 -0.00025 -0.00025 -0.00018 -0.00020 -0.00019 -0.00021 -0.00023 -0.00021 -0.00023 -0.00025 -0.00023 0.00007 0.00008 -0.00002 -0.00001 -0.00012 -0.00012 -0.00003 -0.00004 -0.00009 -0.00010 -0.00010 -0.00004 -0.00005 -0.00006 -0.00008 -0.00009 -0.00010 0.00005 0.00006 0.00004 0.00005 0.00004 0.00005 0.00005 0.00006 -0.00003 -0.00003 -0.00003 -0.00004 -0.00001 -0.00000 -0.00002 -0.00001 3.33632 3.32912 2.68591 2.74655 2.69049 2.71978 2.57738 2.74701 2.54050 2.49546 2.50762 2.57550 2.92235 2.89248 2.86936 2.86413 2.07102 2.07049 2.05658 2.89717 2.06919 2.07060 2.05879 2.05317 2.64671 2.64331 2.89015 2.07086 2.07118 2.63148 2.62715 2.04198 2.06887 2.06695 2.06888 2.62354 2.04358 2.62306 2.04464 2.03647 2.03870 1.89469 1.87572 2.12488 1.90988 2.23478 1.79142 1.79176 1.86378 1.86617 1.97111 1.90230 1.89644 1.96071 1.76611 1.90940 1.89267 2.02714 1.92104 1.93664 1.78644 1.92761 1.88193 1.94316 1.99406 1.92484 1.96052 1.89548 1.89658 1.91376 1.92131 1.87397 1.94591 1.90503 1.88950 1.88130 1.93590 1.90578 2.15495 2.08254 2.04387 1.95846 1.91090 1.90683 1.91116 1.91459 1.85925 2.13360 2.01987 2.12957 2.13376 2.07424 2.07518 1.93722 1.94225 1.93720 1.88249 1.88017 1.88198 2.07010 2.10281 2.11024 2.06882 2.10427 2.11010 1.92704 2.14254 2.21351 2.07520 2.08802 2.11996 2.00447 2.12483 2.15386 -0.15425 -2.18859 1.92920 0.48703 2.63531 -1.53346 -0.27277 1.73742 -2.40392 0.56623 -1.50423 2.67468 -2.99474 -0.01658 1.66581 -2.54096 -0.46832 -1.27969 0.79672 2.86937 0.02024 -3.13505 2.98523 -0.17006 0.00805 -3.12563 -0.01418 -3.14139 0.00353 3.13705 -3.08214 1.11055 -0.97496 1.19240 -0.89809 -2.98360 -0.91038 -3.00087 1.19680 0.88022 -2.32815 2.94470 -0.26366 -1.23232 1.84250 -0.63025 1.42920 -2.65932 -2.69524 -0.63579 1.55887 1.36914 -2.85460 -0.65994 3.13754 1.01775 -1.01556 -1.16106 3.00234 0.96903 1.04998 -1.06981 -3.10312 -3.10912 1.04822 -0.98177 -0.99982 -3.12566 1.12753 1.05810 -1.06775 -3.09774 -0.01851 3.10379 -3.09470 0.02759 -3.09676 0.03934 -0.01773 3.11837 1.04787 -3.13861 -1.04255 -3.10962 -1.01291 1.08315 -1.07504 1.02166 3.11772 3.10395 -0.02812 -0.01952 3.13159 0.00012 3.13970 -3.13597 0.00361 -3.13550 0.00064 -0.00347 3.13267 -3.13829 0.00880 0.00533 -3.13077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.001357 0.000320 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.267059e-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 1.7654 1.7616 1.4214 1.4534 1.4237 1.4392 1.3639 1.4536 1.3444 1.3206 1.327 1.3629 1.5464 1.5306 1.5184 1.5156 1.0959 1.0957 1.0883 1.5331 1.095 1.0957 1.0895 1.0865 1.4006 1.3988 1.5294 1.0958 1.096 1.3925 1.3902 1.0806 1.0948 1.0938 1.0948 1.3883 1.0814 1.3881 1.082 1.0776 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 39 108.5588 107.4712 121.7506 109.4292 128.0394 102.6417 102.6602 106.7838 106.9212 112.9404 108.997 108.656 112.3393 101.1884 109.3999 108.4426 116.1444 110.0674 110.965 102.3542 110.4447 107.8268 111.3329 114.2494 110.2886 112.3302 108.6031 108.6637 109.6513 110.0825 107.3712 111.492 109.1504 108.2601 107.7936 110.9113 109.1991 123.4691 119.3193 117.1069 112.2105 109.4847 109.2536 109.5019 109.6984 106.5287 122.2481 115.7309 122.0125 122.2549 118.8445 118.8998 110.9931 111.2835 110.9925 107.8593 107.7262 107.8302 118.6109 120.4802 120.9066 118.535 120.5667 120.8981 110.4107 122.7561 126.8279 118.9006 119.6359 121.4627 114.8464 121.7436 123.4084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -8.8345 -125.3952 110.5369 27.9057 150.9894 -87.8587 -15.6363 99.5367 -137.7448 32.4513 -86.1751 153.2541 -171.5952 -0.9544 95.4642 -145.5626 -26.8017 -73.3072 45.666 164.4269 1.1684 -179.6203 171.0558 -9.7328 0.4596 -179.0825 -0.8214 -179.9928 0.2087 179.7423 -176.5917 63.6299 -55.8656 68.3241 -51.4543 -170.9498 -52.1556 -171.934 68.5705 50.4256 -133.4052 168.71 -15.1208 -70.6136 105.5557 -36.1159 81.8811 -152.3723 -154.4281 -36.4311 89.3155 78.44 -163.5629 -37.8163 179.7869 58.3301 -58.1701 -66.5086 172.0346 55.5343 60.176 -61.2809 -177.7811 -178.1293 60.0701 -56.2407 -57.2737 -179.0743 64.6148 60.6375 -61.1631 -177.4739 -1.0643 177.8294 -177.3122 1.5815 -177.4244 2.2611 -1.014 178.6715 60.0436 -179.8234 -59.7277 -178.1656 -58.0327 62.0631 -61.5908 58.5421 178.6379 177.8406 -1.6145 -1.1207 179.4241 0.0049 179.8887 -179.6804 0.2034 -179.6495 0.0384 -0.1968 179.4911 -179.8101 0.5042 0.3064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2145.6628577262 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 -0.0465695762 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.381741 0.000000 3.046678 6.817686 0.000000 4.582560 6.660109 2.283852 0.000000 4.246425 6.523185 3.682956 2.959868 0.000000 4.142095 5.883250 4.523368 4.054892 1.363851 0.000000 6.127860 6.816568 5.636398 4.214246 2.193784 2.261412 0.000000 3.194153 6.090706 1.421350 1.423745 2.480279 3.351040 4.276640 0.000000 4.394362 7.591160 1.453405 2.304792 4.634061 5.651118 6.346299 2.334013 0.000000 5.213337 7.837274 2.296603 1.439224 4.075637 5.277137 5.446584 2.308418 1.518411 0.000000 5.129021 8.924519 2.423408 3.674165 5.708015 6.758588 7.544858 3.610094 1.515631 2.575038 0.000000 3.447556 6.804474 2.385632 2.419082 1.453649 2.461651 3.602283 1.546445 3.449126 3.202170 4.376810 0.000000 2.777977 4.561630 2.461502 2.400846 2.926427 3.224284 4.345162 1.530624 3.376533 3.526480 4.743444 2.556105 0.000000 6.574598 9.926098 3.799956 4.498462 6.897450 8.031164 8.535269 4.814191 2.532445 3.159964 1.533114 5.671666 5.899752 0.000000 1.765442 4.011383 3.048346 3.726233 3.680117 3.552964 5.177272 2.582433 4.191749 4.693456 5.356075 3.264718 1.400582 6.635008 0.000000 4.046472 4.015198 3.614572 2.695348 3.406270 3.609183 4.106826 2.529057 4.168412 3.979171 5.655192 3.511103 1.398765 6.588927 2.388200 0.000000 7.520745 11.263977 4.965161 5.919128 8.088151 9.217619 9.817939 6.107977 3.893441 4.571137 2.542079 6.787391 7.238249 1.529397 7.844485 8.034100 0.000000 2.681494 2.719316 4.387317 4.832119 4.651161 4.211031 5.745044 3.864580 5.412787 5.886081 6.612071 4.524657 2.443033 7.814100 1.392497 2.777050 9.045869 0.000000 4.542507 2.729162 4.804923 4.078503 4.427330 4.250387 4.778854 3.827725 5.397592 5.327030 6.863027 4.703574 2.442304 7.778544 2.779876 1.390217 9.217020 2.421930 0.000000 5.492890 7.023420 4.518811 3.105521 1.344405 2.210736 1.326996 3.229729 5.158118 4.226808 6.286530 2.515751 3.688136 7.269031 4.683340 3.718773 8.519991 5.531044 4.722401 0.000000 3.982751 1.761626 5.094562 4.950139 4.946966 4.506520 5.552351 4.329187 5.903722 6.128836 7.257465 5.099656 2.800029 8.307148 2.391219 2.388104 9.654812 1.388309 1.388061 5.527974 0.000000 5.364187 6.089704 5.562830 4.614675 2.095803 1.320588 1.362901 4.254401 6.529627 5.917320 7.722156 3.490787 4.038501 8.880468 4.521922 3.986536 10.132885 4.954438 4.453796 2.100281 4.908282 0.000000 4.561810 7.142362 2.078763 2.703085 5.239575 6.134274 6.812353 2.804547 1.095932 2.156065 2.164908 4.179832 3.391331 2.795749 4.139696 3.987199 4.204946 5.177388 5.060026 5.727874 5.553010 6.960553 0.000000 5.631573 8.668834 2.738445 2.091280 4.053236 5.360117 5.451115 2.787839 2.171743 1.095655 2.709186 3.159058 4.213492 3.286801 5.330866 4.768988 4.480856 6.603872 6.152372 4.151773 6.931019 5.998337 3.061793 0.000000 6.114971 8.175258 3.251943 2.052988 4.883056 6.072009 5.946747 3.204678 2.201665 1.088293 3.120469 4.189076 4.185209 3.204445 5.417520 4.336660 4.663920 6.486808 5.604843 4.808887 6.545083 6.559980 2.431603 1.792139 0.000000 4.798279 8.856309 2.640855 4.377396 6.193883 7.098132 8.151944 4.016381 2.134229 3.486802 1.094970 4.798942 4.939957 2.162980 5.275518 5.972153 2.763559 6.471489 7.062528 6.939881 7.257861 8.164881 2.489564 3.712042 4.063903 0.000000 5.272318 9.430023 2.640804 3.849310 5.444660 6.547158 7.330437 3.718497 2.135558 2.786035 1.095711 4.090566 5.047490 2.169022 5.665187 6.042086 2.796869 7.004311 7.318076 6.032720 7.714499 7.526378 3.057519 2.488802 3.495708 1.765206 0.000000 4.290827 7.847383 2.632535 2.576195 2.083042 3.281383 4.002037 2.146651 3.384078 2.940457 4.055850 1.089455 3.470711 5.253878 4.268297 4.349573 6.268214 5.569495 5.628729 2.761168 6.124701 4.156268 4.303858 2.536870 3.937500 4.630558 3.554127 0.000000 2.790259 6.824024 2.615927 3.360030 2.069606 2.565629 4.242070 2.184338 3.923324 4.025657 4.660047 1.086484 2.883536 6.090716 3.109244 4.048193 7.071828 4.358558 5.076096 3.341850 5.183695 3.808937 4.634733 3.973168 5.065619 4.860590 4.326364 1.773660 0.000000 7.075860 10.171779 4.108996 4.259896 6.732287 7.958513 8.177917 4.861924 2.776801 2.830526 2.161505 5.640360 6.042011 1.095847 6.963027 6.585371 2.158460 8.157265 7.836068 6.909251 8.525274 8.682572 3.145602 2.807478 2.658001 3.065892 2.505159 5.109233 6.220380 0.000000 6.711565 9.601145 4.083981 4.698571 7.317596 8.383871 8.880799 5.058236 2.743479 3.481504 2.158670 6.145293 5.913627 1.096015 6.617925 6.474691 2.161093 7.670563 7.551233 7.675344 8.073325 9.203319 2.555383 3.902585 3.321553 2.517781 3.068156 5.884766 6.581431 1.756567 0.000000 4.914691 4.862585 3.859671 2.283224 3.443195 3.915020 3.833702 2.697998 4.122569 3.571090 5.630692 3.653561 2.140681 6.392363 3.369611 1.080564 7.884777 3.857565 2.133612 3.383689 3.364865 4.078176 3.989486 4.343297 3.740993 6.127829 5.992374 4.290999 4.423185 6.217253 6.297426 0.000000 7.338002 11.234322 5.111930 6.407860 8.476126 9.508358 10.325946 6.391227 4.203177 5.166440 2.804674 7.106952 7.400045 2.176541 7.823091 8.286713 1.094793 8.974059 9.391106 9.047387 9.681730 10.511004 4.402288 5.179345 5.358713 2.577988 3.163839 6.695075 7.248655 3.074863 2.520874 8.271129 0.000000 8.525250 12.009485 5.899542 6.618839 8.948415 10.116246 10.565961 6.966966 4.704594 5.223794 3.496605 7.704205 8.070923 2.179407 8.744426 8.753410 1.093778 9.907628 9.920110 9.274391 10.430022 10.968025 4.892754 5.153988 5.109855 3.772524 3.797592 7.159994 8.063060 2.499086 2.505346 8.520851 1.769011 0.000000 7.667666 11.723663 5.125994 6.086958 7.966557 9.126277 9.718424 6.230180 4.220739 4.745733 2.802202 6.665578 7.498053 2.176542 8.112776 8.369207 1.094804 9.390152 9.618320 8.397376 10.058761 10.048860 4.768172 4.403904 4.970251 3.113657 2.611275 6.013617 6.912962 2.520887 3.076888 8.205664 1.768341 1.768692 0.000000 2.786612 2.861874 5.080239 5.811186 5.447344 4.868220 6.589851 4.734166 6.172571 6.791731 7.241797 5.270646 3.419591 8.490703 2.153184 3.858460 9.628669 1.081421 3.402859 6.423054 2.153875 5.661381 5.935041 7.475416 7.436755 6.960957 7.621660 6.313505 4.913656 8.928786 8.342504 4.938969 9.450408 10.521780 9.968816 0.000000 5.624073 2.878593 5.712309 4.675140 5.105131 4.927768 5.036810 4.681195 6.149914 5.917013 7.645973 5.541656 3.419204 8.433719 3.861813 2.152502 9.913709 3.403357 1.081979 5.151092 2.154027 4.866277 5.753865 6.757783 6.032332 7.916376 8.128867 6.406096 6.013193 8.403799 8.148340 2.462706 10.145362 10.543851 10.348694 4.298666 0.000000 6.068875 7.737636 4.535149 2.840144 2.129911 3.236779 2.153276 3.370049 4.888557 3.722368 5.942621 2.838553 4.117352 6.752830 5.279996 4.111843 7.992780 6.224042 5.248479 1.077645 6.190180 3.157030 5.507406 3.521630 4.178639 6.728498 5.663629 2.725531 3.818908 6.259146 7.197773 3.545298 8.625207 8.668734 7.848852 7.167704 5.613161 0.000000 5.905280 5.992891 6.487689 5.607682 3.136198 2.099269 2.154184 5.196015 7.504316 6.946112 8.718005 4.478524 4.768309 9.899647 5.050182 4.607196 11.159102 5.224596 4.780707 3.141922 5.084453 1.078827 7.873791 7.066854 7.566032 9.107107 8.545433 5.190741 4.661211 9.728141 10.186309 4.790340 11.502585 12.004251 11.089765 5.813339 5.089066 4.170135 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3211824 0.1553760 0.1280881 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= 2.42D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.64D-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= 608 608 608 608 608 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26334497183 -1817.26334497 1 1.811344123540e+03 -8.567746219630e+03 2.793515572526e+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. 12071 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= 780000000 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= 2.26D+02 4.59D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 3.37D+01 9.85D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 2.42D-01 4.21D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.59D-03 3.80D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 5.64D-06 1.89D-04. 105 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.40D-08 9.72D-06. 47 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.25D-11 3.21D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.78D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 740 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.527 22.727 274.247 18.133 -30.776 309.787 364.447 26.734 285.477 21.757 -40.419 340.186 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT97462.600S Fri Sep 17 05:40:17 2021 2.97154447e+00 -2.18181592e-01 -9.64133418e-01 3.58526755e+02 2.27270539e+01 2.74246809e+02 1.81330065e+01 -3.07756542e+01 3.09787043e+02 -4.1339 -0.0029 -0.0018 0.0010 4.6133 9.6402 15.3060 25.6997 43.7423 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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-0.000002047 -0.000000151 -0.000001984 0.000003566 0.000003490 0.000000206 -0.000004561 -0.000005169 -0.000000834 -0.000003188 -0.000003267 -0.000001727 -0.000002219 -0.000005267 0.000000353 0.000005058 0.000005673 -0.000003862 -0.000000072 0.000005666 -0.000006129 0.000004353 0.000003285 0.000004052 0.000004115 0.000001578 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/CONF59 #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 CONF59 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 2145.6628577262 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 -0.0465695762 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381741 0.000000 3.046678 6.817686 0.000000 4.582560 6.660109 2.283852 0.000000 4.246425 6.523185 3.682956 2.959868 0.000000 4.142095 5.883250 4.523368 4.054892 1.363851 0.000000 6.127860 6.816568 5.636398 4.214246 2.193784 2.261412 0.000000 3.194153 6.090706 1.421350 1.423745 2.480279 3.351040 4.276640 0.000000 4.394362 7.591160 1.453405 2.304792 4.634061 5.651118 6.346299 2.334013 0.000000 5.213337 7.837274 2.296603 1.439224 4.075637 5.277137 5.446584 2.308418 1.518411 0.000000 5.129021 8.924519 2.423408 3.674165 5.708015 6.758588 7.544858 3.610094 1.515631 2.575038 0.000000 3.447556 6.804474 2.385632 2.419082 1.453649 2.461651 3.602283 1.546445 3.449126 3.202170 4.376810 0.000000 2.777977 4.561630 2.461502 2.400846 2.926427 3.224284 4.345162 1.530624 3.376533 3.526480 4.743444 2.556105 0.000000 6.574598 9.926098 3.799956 4.498462 6.897450 8.031164 8.535269 4.814191 2.532445 3.159964 1.533114 5.671666 5.899752 0.000000 1.765442 4.011383 3.048346 3.726233 3.680117 3.552964 5.177272 2.582433 4.191749 4.693456 5.356075 3.264718 1.400582 6.635008 0.000000 4.046472 4.015198 3.614572 2.695348 3.406270 3.609183 4.106826 2.529057 4.168412 3.979171 5.655192 3.511103 1.398765 6.588927 2.388200 0.000000 7.520745 11.263977 4.965161 5.919128 8.088151 9.217619 9.817939 6.107977 3.893441 4.571137 2.542079 6.787391 7.238249 1.529397 7.844485 8.034100 0.000000 2.681494 2.719316 4.387317 4.832119 4.651161 4.211031 5.745044 3.864580 5.412787 5.886081 6.612071 4.524657 2.443033 7.814100 1.392497 2.777050 9.045869 0.000000 4.542507 2.729162 4.804923 4.078503 4.427330 4.250387 4.778854 3.827725 5.397592 5.327030 6.863027 4.703574 2.442304 7.778544 2.779876 1.390217 9.217020 2.421930 0.000000 5.492890 7.023420 4.518811 3.105521 1.344405 2.210736 1.326996 3.229729 5.158118 4.226808 6.286530 2.515751 3.688136 7.269031 4.683340 3.718773 8.519991 5.531044 4.722401 0.000000 3.982751 1.761626 5.094562 4.950139 4.946966 4.506520 5.552351 4.329187 5.903722 6.128836 7.257465 5.099656 2.800029 8.307148 2.391219 2.388104 9.654812 1.388309 1.388061 5.527974 0.000000 5.364187 6.089704 5.562830 4.614675 2.095803 1.320588 1.362901 4.254401 6.529627 5.917320 7.722156 3.490787 4.038501 8.880468 4.521922 3.986536 10.132885 4.954438 4.453796 2.100281 4.908282 0.000000 4.561810 7.142362 2.078763 2.703085 5.239575 6.134274 6.812353 2.804547 1.095932 2.156065 2.164908 4.179832 3.391331 2.795749 4.139696 3.987199 4.204946 5.177388 5.060026 5.727874 5.553010 6.960553 0.000000 5.631573 8.668834 2.738445 2.091280 4.053236 5.360117 5.451115 2.787839 2.171743 1.095655 2.709186 3.159058 4.213492 3.286801 5.330866 4.768988 4.480856 6.603872 6.152372 4.151773 6.931019 5.998337 3.061793 0.000000 6.114971 8.175258 3.251943 2.052988 4.883056 6.072009 5.946747 3.204678 2.201665 1.088293 3.120469 4.189076 4.185209 3.204445 5.417520 4.336660 4.663920 6.486808 5.604843 4.808887 6.545083 6.559980 2.431603 1.792139 0.000000 4.798279 8.856309 2.640855 4.377396 6.193883 7.098132 8.151944 4.016381 2.134229 3.486802 1.094970 4.798942 4.939957 2.162980 5.275518 5.972153 2.763559 6.471489 7.062528 6.939881 7.257861 8.164881 2.489564 3.712042 4.063903 0.000000 5.272318 9.430023 2.640804 3.849310 5.444660 6.547158 7.330437 3.718497 2.135558 2.786035 1.095711 4.090566 5.047490 2.169022 5.665187 6.042086 2.796869 7.004311 7.318076 6.032720 7.714499 7.526378 3.057519 2.488802 3.495708 1.765206 0.000000 4.290827 7.847383 2.632535 2.576195 2.083042 3.281383 4.002037 2.146651 3.384078 2.940457 4.055850 1.089455 3.470711 5.253878 4.268297 4.349573 6.268214 5.569495 5.628729 2.761168 6.124701 4.156268 4.303858 2.536870 3.937500 4.630558 3.554127 0.000000 2.790259 6.824024 2.615927 3.360030 2.069606 2.565629 4.242070 2.184338 3.923324 4.025657 4.660047 1.086484 2.883536 6.090716 3.109244 4.048193 7.071828 4.358558 5.076096 3.341850 5.183695 3.808937 4.634733 3.973168 5.065619 4.860590 4.326364 1.773660 0.000000 7.075860 10.171779 4.108996 4.259896 6.732287 7.958513 8.177917 4.861924 2.776801 2.830526 2.161505 5.640360 6.042011 1.095847 6.963027 6.585371 2.158460 8.157265 7.836068 6.909251 8.525274 8.682572 3.145602 2.807478 2.658001 3.065892 2.505159 5.109233 6.220380 0.000000 6.711565 9.601145 4.083981 4.698571 7.317596 8.383871 8.880799 5.058236 2.743479 3.481504 2.158670 6.145293 5.913627 1.096015 6.617925 6.474691 2.161093 7.670563 7.551233 7.675344 8.073325 9.203319 2.555383 3.902585 3.321553 2.517781 3.068156 5.884766 6.581431 1.756567 0.000000 4.914691 4.862585 3.859671 2.283224 3.443195 3.915020 3.833702 2.697998 4.122569 3.571090 5.630692 3.653561 2.140681 6.392363 3.369611 1.080564 7.884777 3.857565 2.133612 3.383689 3.364865 4.078176 3.989486 4.343297 3.740993 6.127829 5.992374 4.290999 4.423185 6.217253 6.297426 0.000000 7.338002 11.234322 5.111930 6.407860 8.476126 9.508358 10.325946 6.391227 4.203177 5.166440 2.804674 7.106952 7.400045 2.176541 7.823091 8.286713 1.094793 8.974059 9.391106 9.047387 9.681730 10.511004 4.402288 5.179345 5.358713 2.577988 3.163839 6.695075 7.248655 3.074863 2.520874 8.271129 0.000000 8.525250 12.009485 5.899542 6.618839 8.948415 10.116246 10.565961 6.966966 4.704594 5.223794 3.496605 7.704205 8.070923 2.179407 8.744426 8.753410 1.093778 9.907628 9.920110 9.274391 10.430022 10.968025 4.892754 5.153988 5.109855 3.772524 3.797592 7.159994 8.063060 2.499086 2.505346 8.520851 1.769011 0.000000 7.667666 11.723663 5.125994 6.086958 7.966557 9.126277 9.718424 6.230180 4.220739 4.745733 2.802202 6.665578 7.498053 2.176542 8.112776 8.369207 1.094804 9.390152 9.618320 8.397376 10.058761 10.048860 4.768172 4.403904 4.970251 3.113657 2.611275 6.013617 6.912962 2.520887 3.076888 8.205664 1.768341 1.768692 0.000000 2.786612 2.861874 5.080239 5.811186 5.447344 4.868220 6.589851 4.734166 6.172571 6.791731 7.241797 5.270646 3.419591 8.490703 2.153184 3.858460 9.628669 1.081421 3.402859 6.423054 2.153875 5.661381 5.935041 7.475416 7.436755 6.960957 7.621660 6.313505 4.913656 8.928786 8.342504 4.938969 9.450408 10.521780 9.968816 0.000000 5.624073 2.878593 5.712309 4.675140 5.105131 4.927768 5.036810 4.681195 6.149914 5.917013 7.645973 5.541656 3.419204 8.433719 3.861813 2.152502 9.913709 3.403357 1.081979 5.151092 2.154027 4.866277 5.753865 6.757783 6.032332 7.916376 8.128867 6.406096 6.013193 8.403799 8.148340 2.462706 10.145362 10.543851 10.348694 4.298666 0.000000 6.068875 7.737636 4.535149 2.840144 2.129911 3.236779 2.153276 3.370049 4.888557 3.722368 5.942621 2.838553 4.117352 6.752830 5.279996 4.111843 7.992780 6.224042 5.248479 1.077645 6.190180 3.157030 5.507406 3.521630 4.178639 6.728498 5.663629 2.725531 3.818908 6.259146 7.197773 3.545298 8.625207 8.668734 7.848852 7.167704 5.613161 0.000000 5.905280 5.992891 6.487689 5.607682 3.136198 2.099269 2.154184 5.196015 7.504316 6.946112 8.718005 4.478524 4.768309 9.899647 5.050182 4.607196 11.159102 5.224596 4.780707 3.141922 5.084453 1.078827 7.873791 7.066854 7.566032 9.107107 8.545433 5.190741 4.661211 9.728141 10.186309 4.790340 11.502585 12.004251 11.089765 5.813339 5.089066 4.170135 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3211824 0.1553760 0.1280881 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= 2.42D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.64D-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= 608 608 608 608 608 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26334497176 -1817.26334497 1 1.811344124892e+03 -8.567746221470e+03 2.793515573014e+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. PT986.500S Fri Sep 17 05:41:02 2021 GINC-DEPAZ04 PAULAPLA 17-Sep-2021 0 Wavefunction propiconazole_RS CONF59 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.263345 RMSD=6.800e-09 Dipole=-2.022389,-1.681705,1.6997218 Quadrupole=7.8158069,-10.7777949,2.961988,4.4784628,-3.9163571,-2.966471 PG=C01 [X(C15H17Cl2N3O2)] 0 0.7124727546 -1.387754968 -2.3064300986 0 5.0686555167 0.8611228934 -0.0862157814 0 -1.3177386545 -1.5247878122 -0.0388957112 0 -1.3808688133 0.2117355807 1.4431572595 0 -1.2952653919 2.064614888 -0.8634267715 0 -0.3294229192 2.5721871511 -1.6817230809 0 -0.930436774 4.0976399869 -0.1242384265 0 -0.9295063725 -0.1703246649 0.148031314 0 -1.8232854042 -2.0394393734 1.2228266338 0 -2.3428142765 -0.7690362404 1.8722410667 0 -2.8516785035 -3.1189338276 0.950363376 0 -1.6824147683 0.6643812682 -0.9139894005 0 0.5862566992 0.0308364343 0.0786952301 0 -3.4272178963 -3.7141500782 2.2406777845 0 1.3832526622 -0.4570056725 -0.9645864144 0 1.2200194997 0.804220451 1.0568390094 0 -4.4306646242 -4.8344881759 1.9632029142 0 2.7540302726 -0.2183652093 -1.0199700099 0 2.5841989815 1.0699775037 1.0238200178 0 -1.6251139209 2.9824299696 0.0619057293 0 3.3366427238 0.5466572276 -0.018618173 0 -0.1532666066 3.789311231 -1.2005467728 0 -0.9795845457 -2.4377711779 1.7977772884 0 -3.3418783022 -0.5123725721 1.5028423821 0 -2.3362465686 -0.7883454826 2.9603425958 0 -2.3793725979 -3.9099577558 0.3586146442 0 -3.6562028794 -2.6911985574 0.3417858414 0 -2.7490081358 0.5808263891 -0.7082952191 0 -1.4811852729 0.2914545065 -1.914429049 0 -3.9135705295 -2.9233200205 2.8228543395 0 -2.6074012386 -4.0972619133 2.8590431493 0 0.6277057195 1.2130346136 1.8628494641 0 -3.9606570107 -5.6537769113 1.4096407532 0 -4.8337220776 -5.2457787137 2.8931143921 0 -5.2721171234 -4.4683621454 1.3661225169 0 3.3474644903 -0.6148728097 -1.8324286794 0 3.0460314139 1.6733563841 1.7940947245 0 -2.3660449715 2.8024509441 0.8234491009 0 0.5504009776 4.4777708898 -1.6418447423 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/CONF59 #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 CONF59 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 2145.6628577262 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 -0.0465695762 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381741 0.000000 3.046678 6.817686 0.000000 4.582560 6.660109 2.283852 0.000000 4.246425 6.523185 3.682956 2.959868 0.000000 4.142095 5.883250 4.523368 4.054892 1.363851 0.000000 6.127860 6.816568 5.636398 4.214246 2.193784 2.261412 0.000000 3.194153 6.090706 1.421350 1.423745 2.480279 3.351040 4.276640 0.000000 4.394362 7.591160 1.453405 2.304792 4.634061 5.651118 6.346299 2.334013 0.000000 5.213337 7.837274 2.296603 1.439224 4.075637 5.277137 5.446584 2.308418 1.518411 0.000000 5.129021 8.924519 2.423408 3.674165 5.708015 6.758588 7.544858 3.610094 1.515631 2.575038 0.000000 3.447556 6.804474 2.385632 2.419082 1.453649 2.461651 3.602283 1.546445 3.449126 3.202170 4.376810 0.000000 2.777977 4.561630 2.461502 2.400846 2.926427 3.224284 4.345162 1.530624 3.376533 3.526480 4.743444 2.556105 0.000000 6.574598 9.926098 3.799956 4.498462 6.897450 8.031164 8.535269 4.814191 2.532445 3.159964 1.533114 5.671666 5.899752 0.000000 1.765442 4.011383 3.048346 3.726233 3.680117 3.552964 5.177272 2.582433 4.191749 4.693456 5.356075 3.264718 1.400582 6.635008 0.000000 4.046472 4.015198 3.614572 2.695348 3.406270 3.609183 4.106826 2.529057 4.168412 3.979171 5.655192 3.511103 1.398765 6.588927 2.388200 0.000000 7.520745 11.263977 4.965161 5.919128 8.088151 9.217619 9.817939 6.107977 3.893441 4.571137 2.542079 6.787391 7.238249 1.529397 7.844485 8.034100 0.000000 2.681494 2.719316 4.387317 4.832119 4.651161 4.211031 5.745044 3.864580 5.412787 5.886081 6.612071 4.524657 2.443033 7.814100 1.392497 2.777050 9.045869 0.000000 4.542507 2.729162 4.804923 4.078503 4.427330 4.250387 4.778854 3.827725 5.397592 5.327030 6.863027 4.703574 2.442304 7.778544 2.779876 1.390217 9.217020 2.421930 0.000000 5.492890 7.023420 4.518811 3.105521 1.344405 2.210736 1.326996 3.229729 5.158118 4.226808 6.286530 2.515751 3.688136 7.269031 4.683340 3.718773 8.519991 5.531044 4.722401 0.000000 3.982751 1.761626 5.094562 4.950139 4.946966 4.506520 5.552351 4.329187 5.903722 6.128836 7.257465 5.099656 2.800029 8.307148 2.391219 2.388104 9.654812 1.388309 1.388061 5.527974 0.000000 5.364187 6.089704 5.562830 4.614675 2.095803 1.320588 1.362901 4.254401 6.529627 5.917320 7.722156 3.490787 4.038501 8.880468 4.521922 3.986536 10.132885 4.954438 4.453796 2.100281 4.908282 0.000000 4.561810 7.142362 2.078763 2.703085 5.239575 6.134274 6.812353 2.804547 1.095932 2.156065 2.164908 4.179832 3.391331 2.795749 4.139696 3.987199 4.204946 5.177388 5.060026 5.727874 5.553010 6.960553 0.000000 5.631573 8.668834 2.738445 2.091280 4.053236 5.360117 5.451115 2.787839 2.171743 1.095655 2.709186 3.159058 4.213492 3.286801 5.330866 4.768988 4.480856 6.603872 6.152372 4.151773 6.931019 5.998337 3.061793 0.000000 6.114971 8.175258 3.251943 2.052988 4.883056 6.072009 5.946747 3.204678 2.201665 1.088293 3.120469 4.189076 4.185209 3.204445 5.417520 4.336660 4.663920 6.486808 5.604843 4.808887 6.545083 6.559980 2.431603 1.792139 0.000000 4.798279 8.856309 2.640855 4.377396 6.193883 7.098132 8.151944 4.016381 2.134229 3.486802 1.094970 4.798942 4.939957 2.162980 5.275518 5.972153 2.763559 6.471489 7.062528 6.939881 7.257861 8.164881 2.489564 3.712042 4.063903 0.000000 5.272318 9.430023 2.640804 3.849310 5.444660 6.547158 7.330437 3.718497 2.135558 2.786035 1.095711 4.090566 5.047490 2.169022 5.665187 6.042086 2.796869 7.004311 7.318076 6.032720 7.714499 7.526378 3.057519 2.488802 3.495708 1.765206 0.000000 4.290827 7.847383 2.632535 2.576195 2.083042 3.281383 4.002037 2.146651 3.384078 2.940457 4.055850 1.089455 3.470711 5.253878 4.268297 4.349573 6.268214 5.569495 5.628729 2.761168 6.124701 4.156268 4.303858 2.536870 3.937500 4.630558 3.554127 0.000000 2.790259 6.824024 2.615927 3.360030 2.069606 2.565629 4.242070 2.184338 3.923324 4.025657 4.660047 1.086484 2.883536 6.090716 3.109244 4.048193 7.071828 4.358558 5.076096 3.341850 5.183695 3.808937 4.634733 3.973168 5.065619 4.860590 4.326364 1.773660 0.000000 7.075860 10.171779 4.108996 4.259896 6.732287 7.958513 8.177917 4.861924 2.776801 2.830526 2.161505 5.640360 6.042011 1.095847 6.963027 6.585371 2.158460 8.157265 7.836068 6.909251 8.525274 8.682572 3.145602 2.807478 2.658001 3.065892 2.505159 5.109233 6.220380 0.000000 6.711565 9.601145 4.083981 4.698571 7.317596 8.383871 8.880799 5.058236 2.743479 3.481504 2.158670 6.145293 5.913627 1.096015 6.617925 6.474691 2.161093 7.670563 7.551233 7.675344 8.073325 9.203319 2.555383 3.902585 3.321553 2.517781 3.068156 5.884766 6.581431 1.756567 0.000000 4.914691 4.862585 3.859671 2.283224 3.443195 3.915020 3.833702 2.697998 4.122569 3.571090 5.630692 3.653561 2.140681 6.392363 3.369611 1.080564 7.884777 3.857565 2.133612 3.383689 3.364865 4.078176 3.989486 4.343297 3.740993 6.127829 5.992374 4.290999 4.423185 6.217253 6.297426 0.000000 7.338002 11.234322 5.111930 6.407860 8.476126 9.508358 10.325946 6.391227 4.203177 5.166440 2.804674 7.106952 7.400045 2.176541 7.823091 8.286713 1.094793 8.974059 9.391106 9.047387 9.681730 10.511004 4.402288 5.179345 5.358713 2.577988 3.163839 6.695075 7.248655 3.074863 2.520874 8.271129 0.000000 8.525250 12.009485 5.899542 6.618839 8.948415 10.116246 10.565961 6.966966 4.704594 5.223794 3.496605 7.704205 8.070923 2.179407 8.744426 8.753410 1.093778 9.907628 9.920110 9.274391 10.430022 10.968025 4.892754 5.153988 5.109855 3.772524 3.797592 7.159994 8.063060 2.499086 2.505346 8.520851 1.769011 0.000000 7.667666 11.723663 5.125994 6.086958 7.966557 9.126277 9.718424 6.230180 4.220739 4.745733 2.802202 6.665578 7.498053 2.176542 8.112776 8.369207 1.094804 9.390152 9.618320 8.397376 10.058761 10.048860 4.768172 4.403904 4.970251 3.113657 2.611275 6.013617 6.912962 2.520887 3.076888 8.205664 1.768341 1.768692 0.000000 2.786612 2.861874 5.080239 5.811186 5.447344 4.868220 6.589851 4.734166 6.172571 6.791731 7.241797 5.270646 3.419591 8.490703 2.153184 3.858460 9.628669 1.081421 3.402859 6.423054 2.153875 5.661381 5.935041 7.475416 7.436755 6.960957 7.621660 6.313505 4.913656 8.928786 8.342504 4.938969 9.450408 10.521780 9.968816 0.000000 5.624073 2.878593 5.712309 4.675140 5.105131 4.927768 5.036810 4.681195 6.149914 5.917013 7.645973 5.541656 3.419204 8.433719 3.861813 2.152502 9.913709 3.403357 1.081979 5.151092 2.154027 4.866277 5.753865 6.757783 6.032332 7.916376 8.128867 6.406096 6.013193 8.403799 8.148340 2.462706 10.145362 10.543851 10.348694 4.298666 0.000000 6.068875 7.737636 4.535149 2.840144 2.129911 3.236779 2.153276 3.370049 4.888557 3.722368 5.942621 2.838553 4.117352 6.752830 5.279996 4.111843 7.992780 6.224042 5.248479 1.077645 6.190180 3.157030 5.507406 3.521630 4.178639 6.728498 5.663629 2.725531 3.818908 6.259146 7.197773 3.545298 8.625207 8.668734 7.848852 7.167704 5.613161 0.000000 5.905280 5.992891 6.487689 5.607682 3.136198 2.099269 2.154184 5.196015 7.504316 6.946112 8.718005 4.478524 4.768309 9.899647 5.050182 4.607196 11.159102 5.224596 4.780707 3.141922 5.084453 1.078827 7.873791 7.066854 7.566032 9.107107 8.545433 5.190741 4.661211 9.728141 10.186309 4.790340 11.502585 12.004251 11.089765 5.813339 5.089066 4.170135 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3211824 0.1553760 0.1280881 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= 2.42D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.64D-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= 608 608 608 608 608 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26334497176 -1817.26334497 1 1.811344124892e+03 -8.567746221470e+03 2.793515573014e+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 5.0177 247.09 0.0020 0.000 87 90 0.22750 88 90 -0.36997 89 90 0.12616 89 91 0.53078 -1817.07894646 2 Singlet-A 5.4611 227.03 0.0299 0.000 87 90 0.47212 88 90 0.30289 88 91 -0.11782 89 90 -0.38022 89 91 0.11654 3 Singlet-A 5.5223 224.52 0.0636 0.000 87 90 0.26140 88 90 0.29946 88 91 0.35032 89 90 0.44648 4 Singlet-A 5.6106 220.98 0.0395 0.000 87 91 0.52724 88 90 -0.10890 88 91 0.39402 89 90 -0.19762 5 Singlet-A 5.7574 215.35 0.0021 0.000 89 92 0.37656 89 93 0.57978 6 Singlet-A 5.9249 209.26 0.0724 0.000 86 90 0.59350 86 91 0.11838 87 90 -0.24789 88 90 0.13410 89 91 0.17810 7 Singlet-A 5.9986 206.69 0.0582 0.000 85 90 0.17112 86 90 -0.17238 86 91 0.49697 87 90 -0.11630 87 91 -0.26084 88 90 0.12651 88 91 0.20678 89 90 -0.12914 89 91 0.16057 8 Singlet-A 6.0105 206.28 0.0236 0.000 86 90 0.10209 87 92 -0.13885 87 93 -0.28486 88 92 0.33469 88 93 0.47676 9 Singlet-A 6.0351 205.44 0.0244 0.000 89 92 0.57067 89 93 -0.36741 10 Singlet-A 6.0763 204.05 0.0266 0.000 85 90 0.64590 86 91 -0.21334 PT45845.100S Fri Sep 17 06:13:01 2021 GINC-DEPAZ04 PAULAPLA 17-Sep-2021 0 Electronic spectrum propiconazole_RS CONF59 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.263345 RMSD=6.821e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 0.7124727546 -1.387754968 -2.3064300986 0 5.0686555167 0.8611228934 -0.0862157814 0 -1.3177386545 -1.5247878122 -0.0388957112 0 -1.3808688133 0.2117355807 1.4431572595 0 -1.2952653919 2.064614888 -0.8634267715 0 -0.3294229192 2.5721871511 -1.6817230809 0 -0.930436774 4.0976399869 -0.1242384265 0 -0.9295063725 -0.1703246649 0.148031314 0 -1.8232854042 -2.0394393734 1.2228266338 0 -2.3428142765 -0.7690362404 1.8722410667 0 -2.8516785035 -3.1189338276 0.950363376 0 -1.6824147683 0.6643812682 -0.9139894005 0 0.5862566992 0.0308364343 0.0786952301 0 -3.4272178963 -3.7141500782 2.2406777845 0 1.3832526622 -0.4570056725 -0.9645864144 0 1.2200194997 0.804220451 1.0568390094 0 -4.4306646242 -4.8344881759 1.9632029142 0 2.7540302726 -0.2183652093 -1.0199700099 0 2.5841989815 1.0699775037 1.0238200178 0 -1.6251139209 2.9824299696 0.0619057293 0 3.3366427238 0.5466572276 -0.018618173 0 -0.1532666066 3.789311231 -1.2005467728 0 -0.9795845457 -2.4377711779 1.7977772884 0 -3.3418783022 -0.5123725721 1.5028423821 0 -2.3362465686 -0.7883454826 2.9603425958 0 -2.3793725979 -3.9099577558 0.3586146442 0 -3.6562028794 -2.6911985574 0.3417858414 0 -2.7490081358 0.5808263891 -0.7082952191 0 -1.4811852729 0.2914545065 -1.914429049 0 -3.9135705295 -2.9233200205 2.8228543395 0 -2.6074012386 -4.0972619133 2.8590431493 0 0.6277057195 1.2130346136 1.8628494641 0 -3.9606570107 -5.6537769113 1.4096407532 0 -4.8337220776 -5.2457787137 2.8931143921 0 -5.2721171234 -4.4683621454 1.3661225169 0 3.3474644903 -0.6148728097 -1.8324286794 0 3.0460314139 1.6733563841 1.7940947245 0 -2.3660449715 2.8024509441 0.8234491009 0 0.5504009776 4.4777708898 -1.6418447423 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/CONF59 #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 CONF59 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 2145.6628577262 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 -0.0465695762 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381741 0.000000 3.046678 6.817686 0.000000 4.582560 6.660109 2.283852 0.000000 4.246425 6.523185 3.682956 2.959868 0.000000 4.142095 5.883250 4.523368 4.054892 1.363851 0.000000 6.127860 6.816568 5.636398 4.214246 2.193784 2.261412 0.000000 3.194153 6.090706 1.421350 1.423745 2.480279 3.351040 4.276640 0.000000 4.394362 7.591160 1.453405 2.304792 4.634061 5.651118 6.346299 2.334013 0.000000 5.213337 7.837274 2.296603 1.439224 4.075637 5.277137 5.446584 2.308418 1.518411 0.000000 5.129021 8.924519 2.423408 3.674165 5.708015 6.758588 7.544858 3.610094 1.515631 2.575038 0.000000 3.447556 6.804474 2.385632 2.419082 1.453649 2.461651 3.602283 1.546445 3.449126 3.202170 4.376810 0.000000 2.777977 4.561630 2.461502 2.400846 2.926427 3.224284 4.345162 1.530624 3.376533 3.526480 4.743444 2.556105 0.000000 6.574598 9.926098 3.799956 4.498462 6.897450 8.031164 8.535269 4.814191 2.532445 3.159964 1.533114 5.671666 5.899752 0.000000 1.765442 4.011383 3.048346 3.726233 3.680117 3.552964 5.177272 2.582433 4.191749 4.693456 5.356075 3.264718 1.400582 6.635008 0.000000 4.046472 4.015198 3.614572 2.695348 3.406270 3.609183 4.106826 2.529057 4.168412 3.979171 5.655192 3.511103 1.398765 6.588927 2.388200 0.000000 7.520745 11.263977 4.965161 5.919128 8.088151 9.217619 9.817939 6.107977 3.893441 4.571137 2.542079 6.787391 7.238249 1.529397 7.844485 8.034100 0.000000 2.681494 2.719316 4.387317 4.832119 4.651161 4.211031 5.745044 3.864580 5.412787 5.886081 6.612071 4.524657 2.443033 7.814100 1.392497 2.777050 9.045869 0.000000 4.542507 2.729162 4.804923 4.078503 4.427330 4.250387 4.778854 3.827725 5.397592 5.327030 6.863027 4.703574 2.442304 7.778544 2.779876 1.390217 9.217020 2.421930 0.000000 5.492890 7.023420 4.518811 3.105521 1.344405 2.210736 1.326996 3.229729 5.158118 4.226808 6.286530 2.515751 3.688136 7.269031 4.683340 3.718773 8.519991 5.531044 4.722401 0.000000 3.982751 1.761626 5.094562 4.950139 4.946966 4.506520 5.552351 4.329187 5.903722 6.128836 7.257465 5.099656 2.800029 8.307148 2.391219 2.388104 9.654812 1.388309 1.388061 5.527974 0.000000 5.364187 6.089704 5.562830 4.614675 2.095803 1.320588 1.362901 4.254401 6.529627 5.917320 7.722156 3.490787 4.038501 8.880468 4.521922 3.986536 10.132885 4.954438 4.453796 2.100281 4.908282 0.000000 4.561810 7.142362 2.078763 2.703085 5.239575 6.134274 6.812353 2.804547 1.095932 2.156065 2.164908 4.179832 3.391331 2.795749 4.139696 3.987199 4.204946 5.177388 5.060026 5.727874 5.553010 6.960553 0.000000 5.631573 8.668834 2.738445 2.091280 4.053236 5.360117 5.451115 2.787839 2.171743 1.095655 2.709186 3.159058 4.213492 3.286801 5.330866 4.768988 4.480856 6.603872 6.152372 4.151773 6.931019 5.998337 3.061793 0.000000 6.114971 8.175258 3.251943 2.052988 4.883056 6.072009 5.946747 3.204678 2.201665 1.088293 3.120469 4.189076 4.185209 3.204445 5.417520 4.336660 4.663920 6.486808 5.604843 4.808887 6.545083 6.559980 2.431603 1.792139 0.000000 4.798279 8.856309 2.640855 4.377396 6.193883 7.098132 8.151944 4.016381 2.134229 3.486802 1.094970 4.798942 4.939957 2.162980 5.275518 5.972153 2.763559 6.471489 7.062528 6.939881 7.257861 8.164881 2.489564 3.712042 4.063903 0.000000 5.272318 9.430023 2.640804 3.849310 5.444660 6.547158 7.330437 3.718497 2.135558 2.786035 1.095711 4.090566 5.047490 2.169022 5.665187 6.042086 2.796869 7.004311 7.318076 6.032720 7.714499 7.526378 3.057519 2.488802 3.495708 1.765206 0.000000 4.290827 7.847383 2.632535 2.576195 2.083042 3.281383 4.002037 2.146651 3.384078 2.940457 4.055850 1.089455 3.470711 5.253878 4.268297 4.349573 6.268214 5.569495 5.628729 2.761168 6.124701 4.156268 4.303858 2.536870 3.937500 4.630558 3.554127 0.000000 2.790259 6.824024 2.615927 3.360030 2.069606 2.565629 4.242070 2.184338 3.923324 4.025657 4.660047 1.086484 2.883536 6.090716 3.109244 4.048193 7.071828 4.358558 5.076096 3.341850 5.183695 3.808937 4.634733 3.973168 5.065619 4.860590 4.326364 1.773660 0.000000 7.075860 10.171779 4.108996 4.259896 6.732287 7.958513 8.177917 4.861924 2.776801 2.830526 2.161505 5.640360 6.042011 1.095847 6.963027 6.585371 2.158460 8.157265 7.836068 6.909251 8.525274 8.682572 3.145602 2.807478 2.658001 3.065892 2.505159 5.109233 6.220380 0.000000 6.711565 9.601145 4.083981 4.698571 7.317596 8.383871 8.880799 5.058236 2.743479 3.481504 2.158670 6.145293 5.913627 1.096015 6.617925 6.474691 2.161093 7.670563 7.551233 7.675344 8.073325 9.203319 2.555383 3.902585 3.321553 2.517781 3.068156 5.884766 6.581431 1.756567 0.000000 4.914691 4.862585 3.859671 2.283224 3.443195 3.915020 3.833702 2.697998 4.122569 3.571090 5.630692 3.653561 2.140681 6.392363 3.369611 1.080564 7.884777 3.857565 2.133612 3.383689 3.364865 4.078176 3.989486 4.343297 3.740993 6.127829 5.992374 4.290999 4.423185 6.217253 6.297426 0.000000 7.338002 11.234322 5.111930 6.407860 8.476126 9.508358 10.325946 6.391227 4.203177 5.166440 2.804674 7.106952 7.400045 2.176541 7.823091 8.286713 1.094793 8.974059 9.391106 9.047387 9.681730 10.511004 4.402288 5.179345 5.358713 2.577988 3.163839 6.695075 7.248655 3.074863 2.520874 8.271129 0.000000 8.525250 12.009485 5.899542 6.618839 8.948415 10.116246 10.565961 6.966966 4.704594 5.223794 3.496605 7.704205 8.070923 2.179407 8.744426 8.753410 1.093778 9.907628 9.920110 9.274391 10.430022 10.968025 4.892754 5.153988 5.109855 3.772524 3.797592 7.159994 8.063060 2.499086 2.505346 8.520851 1.769011 0.000000 7.667666 11.723663 5.125994 6.086958 7.966557 9.126277 9.718424 6.230180 4.220739 4.745733 2.802202 6.665578 7.498053 2.176542 8.112776 8.369207 1.094804 9.390152 9.618320 8.397376 10.058761 10.048860 4.768172 4.403904 4.970251 3.113657 2.611275 6.013617 6.912962 2.520887 3.076888 8.205664 1.768341 1.768692 0.000000 2.786612 2.861874 5.080239 5.811186 5.447344 4.868220 6.589851 4.734166 6.172571 6.791731 7.241797 5.270646 3.419591 8.490703 2.153184 3.858460 9.628669 1.081421 3.402859 6.423054 2.153875 5.661381 5.935041 7.475416 7.436755 6.960957 7.621660 6.313505 4.913656 8.928786 8.342504 4.938969 9.450408 10.521780 9.968816 0.000000 5.624073 2.878593 5.712309 4.675140 5.105131 4.927768 5.036810 4.681195 6.149914 5.917013 7.645973 5.541656 3.419204 8.433719 3.861813 2.152502 9.913709 3.403357 1.081979 5.151092 2.154027 4.866277 5.753865 6.757783 6.032332 7.916376 8.128867 6.406096 6.013193 8.403799 8.148340 2.462706 10.145362 10.543851 10.348694 4.298666 0.000000 6.068875 7.737636 4.535149 2.840144 2.129911 3.236779 2.153276 3.370049 4.888557 3.722368 5.942621 2.838553 4.117352 6.752830 5.279996 4.111843 7.992780 6.224042 5.248479 1.077645 6.190180 3.157030 5.507406 3.521630 4.178639 6.728498 5.663629 2.725531 3.818908 6.259146 7.197773 3.545298 8.625207 8.668734 7.848852 7.167704 5.613161 0.000000 5.905280 5.992891 6.487689 5.607682 3.136198 2.099269 2.154184 5.196015 7.504316 6.946112 8.718005 4.478524 4.768309 9.899647 5.050182 4.607196 11.159102 5.224596 4.780707 3.141922 5.084453 1.078827 7.873791 7.066854 7.566032 9.107107 8.545433 5.190741 4.661211 9.728141 10.186309 4.790340 11.502585 12.004251 11.089765 5.813339 5.089066 4.170135 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3211824 0.1553760 0.1280881 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= 1.02D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 5.25D-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= 1118 1116 1116 1116 1118 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26790017955 -1817.33361169059 -0.065711511041 -1817.33355097949 0.000060711100 -1817.33406620897 -0.000515229483 -1817.33410201935 -0.000035810380 -1817.33410611871 -0.000004099364 -1817.33410663802 -0.000000519307 -1817.33410667970 -0.000000041676 -1817.33410668472 -0.000000005028 -1817.33410668487 -0.000000000143 -1817.33410668485 0.000000000015 -1817.33410668493 -0.000000000075 -1817.33410668 12 1.811027680549e+03 -8.567862572887e+03 2.793877607061e+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. PT39241S Fri Sep 17 06:40:23 2021 GINC-DEPAZ04 PAULAPLA 17-Sep-2021 0 Single Point propiconazole_RS CONF59 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3341067 RMSD=6.538e-09 Dipole=-1.9926585,-1.6611249,1.674878 Quadrupole=7.5166916,-10.5367393,3.0200476,4.1803135,-3.7325956,-2.8487286 PG=C01 [X(C15H17Cl2N3O2)] 0 0.7124727546 -1.387754968 -2.3064300986 0 5.0686555167 0.8611228934 -0.0862157814 0 -1.3177386545 -1.5247878122 -0.0388957112 0 -1.3808688133 0.2117355807 1.4431572595 0 -1.2952653919 2.064614888 -0.8634267715 0 -0.3294229192 2.5721871511 -1.6817230809 0 -0.930436774 4.0976399869 -0.1242384265 0 -0.9295063725 -0.1703246649 0.148031314 0 -1.8232854042 -2.0394393734 1.2228266338 0 -2.3428142765 -0.7690362404 1.8722410667 0 -2.8516785035 -3.1189338276 0.950363376 0 -1.6824147683 0.6643812682 -0.9139894005 0 0.5862566992 0.0308364343 0.0786952301 0 -3.4272178963 -3.7141500782 2.2406777845 0 1.3832526622 -0.4570056725 -0.9645864144 0 1.2200194997 0.804220451 1.0568390094 0 -4.4306646242 -4.8344881759 1.9632029142 0 2.7540302726 -0.2183652093 -1.0199700099 0 2.5841989815 1.0699775037 1.0238200178 0 -1.6251139209 2.9824299696 0.0619057293 0 3.3366427238 0.5466572276 -0.018618173 0 -0.1532666066 3.789311231 -1.2005467728 0 -0.9795845457 -2.4377711779 1.7977772884 0 -3.3418783022 -0.5123725721 1.5028423821 0 -2.3362465686 -0.7883454826 2.9603425958 0 -2.3793725979 -3.9099577558 0.3586146442 0 -3.6562028794 -2.6911985574 0.3417858414 0 -2.7490081358 0.5808263891 -0.7082952191 0 -1.4811852729 0.2914545065 -1.914429049 0 -3.9135705295 -2.9233200205 2.8228543395 0 -2.6074012386 -4.0972619133 2.8590431493 0 0.6277057195 1.2130346136 1.8628494641 0 -3.9606570107 -5.6537769113 1.4096407532 0 -4.8337220776 -5.2457787137 2.8931143921 0 -5.2721171234 -4.4683621454 1.3661225169 0 3.3474644903 -0.6148728097 -1.8324286794 0 3.0460314139 1.6733563841 1.7940947245 0 -2.3660449715 2.8024509441 0.8234491009 0 0.5504009776 4.4777708898 -1.6418447423