Gaussian 16 GINC-CIBELES2-317 PAULAPLA Optimization propiconazole_RR CONF43 water EM64L-G16RevC.01 8-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-2622224/Gau-4514.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2622224/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF43/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_RR CONF43 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 1.7325 1.7271 1.3956 1.4254 1.4023 1.4197 1.3361 1.4377 1.3341 1.3069 1.3099 1.3466 1.5366 1.5265 1.52 1.5215 1.0914 1.0905 1.0945 1.5249 1.0943 1.0946 1.0883 1.0882 1.3941 1.392 1.5223 1.0924 1.0922 1.3871 1.3842 1.08 1.0911 1.0919 1.0906 1.3832 1.081 1.3832 1.0808 1.0778 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 108.7642 109.4343 122.1737 109.6559 127.6141 102.3065 101.9299 106.8478 109.2171 112.2706 109.1659 109.7343 109.533 101.3632 112.706 106.9679 113.5566 111.2445 110.5219 103.2502 109.1345 110.648 113.2231 112.0146 108.4742 114.5415 109.8158 107.0852 109.6274 109.3777 106.0221 111.0046 108.6106 108.7086 109.8933 111.0207 107.5028 122.9549 119.9113 117.1213 113.7445 109.8304 108.1863 109.7935 109.0312 105.9446 122.0112 116.0936 121.8951 122.2146 119.5836 118.2004 112.3618 111.2022 111.067 107.4757 107.0122 107.4749 118.975 120.2549 120.7701 118.8491 120.1424 121.0084 110.5838 123.0886 126.3092 119.1795 119.8819 120.9384 115.5129 121.478 123.0057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19.3646 137.3228 -100.9839 -30.7171 91.0173 -147.3155 1.7104 -116.2813 123.6698 -20.2168 -140.913 99.8006 172.9511 0.9013 -90.2406 30.683 147.3682 80.2952 -158.7812 -42.096 -1.1339 -179.6615 -172.6349 8.8376 -0.4153 178.9311 0.8049 179.274 -0.2317 -179.567 -57.9575 -178.1218 63.0819 58.536 -61.6283 179.5754 178.7087 58.5444 -60.2519 -48.5743 132.7499 -167.2365 14.0877 72.9384 -105.7374 30.2924 148.1631 -88.7835 -90.8477 27.0231 150.0764 143.7146 -98.4147 24.6387 58.0604 -65.7902 179.5218 172.6067 48.756 -65.932 -61.571 174.5784 59.8904 64.7919 -58.7059 -173.9105 -171.257 65.2452 -49.9593 -55.4041 -178.9019 65.8936 0.2275 -179.6337 178.9379 -0.9233 179.5725 -0.853 0.8209 -179.6046 -62.7031 57.8197 177.4624 60.8148 -178.6624 -59.0197 176.4715 -63.0056 56.6371 -179.4379 0.4905 0.4311 -179.6405 -0.2258 179.6716 -179.806 0.0915 -179.9545 0.206 0.1175 -179.722 179.8551 -0.3066 -0.0415 179.7969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2201.9259940747 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= 2.22D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.29D-07 NBFU= 599 Berny optimization. local minimum Step number 12 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00463 0.00467 0.00480 0.00583 0.00961 0.01104 0.01313 0.01570 0.01895 0.02194 0.02253 0.02270 0.02287 0.02306 0.02308 0.02327 0.02526 0.02648 0.02698 0.03463 0.03505 0.03657 0.04126 0.04432 0.04865 0.04891 0.05035 0.05342 0.05516 0.05572 0.05598 0.06011 0.06554 0.07028 0.07707 0.08618 0.08677 0.09211 0.09709 0.10133 0.10993 0.11548 0.12360 0.12441 0.12821 0.15639 0.15900 0.15960 0.15991 0.15999 0.16000 0.16005 0.16016 0.16052 0.16587 0.19443 0.19902 0.21994 0.22312 0.22418 0.22496 0.23883 0.24436 0.24734 0.24785 0.25002 0.25463 0.27287 0.28135 0.29066 0.29916 0.30165 0.30516 0.32043 0.32634 0.33464 0.34315 0.34363 0.34530 0.34568 0.34612 0.34657 0.34710 0.34745 0.34797 0.34849 0.35050 0.35159 0.35877 0.35901 0.36087 0.36195 0.36283 0.37787 0.38968 0.39553 0.40603 0.42224 0.43547 0.45566 0.45870 0.47946 0.48407 0.49061 0.50202 0.53779 0.54294 0.57827 0.61091 0.63080 -8.27370884e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 3.33902 3.32959 2.67827 2.74157 2.69053 2.72822 2.57687 2.74416 2.54102 2.49556 2.50692 2.57642 2.91689 2.90148 2.87512 2.88735 2.05899 2.05905 2.06643 2.89731 2.06886 2.07179 2.05602 2.05541 2.64759 2.64266 2.89339 2.06794 2.06937 2.63241 2.62686 2.04234 2.06702 2.06972 2.06720 2.62281 2.04330 2.62382 2.04479 2.03625 2.03867 1.89239 1.89531 2.13168 1.91020 2.23025 1.79087 1.79104 1.85853 1.90190 1.95531 1.90782 1.91376 1.92498 1.75974 1.95769 1.84778 1.98637 1.95317 1.94648 1.79439 1.88502 1.91650 1.98531 1.95357 1.92313 1.99590 1.89961 1.86623 1.91042 1.91988 1.86714 1.94122 1.89223 1.89497 1.90468 1.92493 1.90522 2.15605 2.08347 2.04364 1.99157 1.90231 1.88698 1.91246 1.90877 1.85684 2.13807 2.01638 2.12874 2.13471 2.07163 2.07679 1.94950 1.93851 1.93562 1.88026 1.87548 1.88152 2.07115 2.10179 2.11025 2.06861 2.10478 2.10979 1.92742 2.14227 2.21339 2.07513 2.08869 2.11936 2.00508 2.12480 2.15324 0.30663 2.36264 -1.78555 -0.56647 1.55322 -2.60325 0.10761 -1.94449 2.22650 -0.45070 -2.55459 1.63106 3.00776 0.01391 -1.61357 0.48065 2.54851 1.35147 -2.83749 -0.76963 -0.01864 3.13765 -3.00185 0.15444 -0.00509 3.12559 0.01436 3.14052 -0.00558 -3.13606 -1.02468 -3.11151 1.07886 0.99995 -1.08688 3.10349 3.10532 1.01849 -1.07433 -0.86570 2.28371 -2.92528 0.22413 1.25610 -1.87768 0.60473 2.63821 -1.45104 -1.49461 0.53888 2.73282 2.56206 -1.68764 0.50630 0.90097 -1.24126 3.03064 2.88488 0.74265 -1.26863 -1.16833 2.97262 0.96134 1.04951 -1.09439 -3.10591 -3.09732 1.04197 -0.96955 -1.05055 3.08873 1.07722 -0.01106 3.13008 3.12288 -0.01916 -3.13400 -0.00344 0.01491 -3.13771 -1.12540 0.97425 3.06618 1.01297 3.11262 -1.07864 3.04205 -1.14148 0.95044 -3.13232 0.01138 0.00969 -3.12979 -0.00129 3.13583 -3.13182 0.00530 -3.13844 0.00490 0.00104 -3.13881 3.13436 -0.00899 -0.00275 3.13709 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00007 0.00008 0.00008 -0.00004 -0.00003 -0.00004 -0.00009 -0.00008 -0.00010 0.00007 0.00006 0.00006 -0.00009 -0.00013 -0.00001 0.00001 -0.00002 0.00003 0.00005 0.00003 0.00001 0.00007 -0.00002 0.00004 0.00020 -0.00001 0.00010 0.00004 -0.00020 0.00002 0.00016 0.00013 0.00014 0.00016 0.00014 0.00015 0.00017 0.00014 0.00015 0.00002 -0.00003 0.00002 -0.00003 0.00001 -0.00005 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00011 -0.00012 -0.00011 -0.00009 -0.00010 -0.00009 -0.00011 -0.00012 -0.00011 -0.00006 -0.00008 -0.00008 -0.00004 -0.00006 -0.00006 -0.00005 -0.00007 -0.00007 -0.00004 -0.00005 0.00001 0.00000 0.00005 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00004 0.00004 0.00002 0.00003 0.00003 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 3.33904 3.32962 2.67827 2.74159 2.69052 2.72824 2.57688 2.74417 2.54101 2.49555 2.50691 2.57641 2.91690 2.90146 2.87512 2.88734 2.05900 2.05905 2.06643 2.89731 2.06886 2.07180 2.05602 2.05541 2.64758 2.64266 2.89339 2.06795 2.06937 2.63241 2.62686 2.04234 2.06703 2.06972 2.06720 2.62281 2.04330 2.62382 2.04479 2.03625 2.03867 1.89237 1.89532 2.13168 1.91020 2.23026 1.79086 1.79103 1.85853 1.90189 1.95531 1.90783 1.91375 1.92499 1.75975 1.95770 1.84778 1.98637 1.95317 1.94647 1.79439 1.88502 1.91651 1.98532 1.95356 1.92313 1.99591 1.89962 1.86622 1.91041 1.91988 1.86714 1.94124 1.89224 1.89495 1.90468 1.92494 1.90520 2.15606 2.08347 2.04363 1.99157 1.90234 1.88697 1.91246 1.90877 1.85684 2.13806 2.01637 2.12876 2.13472 2.07162 2.07680 1.94950 1.93852 1.93562 1.88026 1.87547 1.88152 2.07113 2.10180 2.11026 2.06860 2.10477 2.10980 1.92742 2.14228 2.21338 2.07512 2.08869 2.11938 2.00510 2.12479 2.15323 0.30670 2.36272 -1.78546 -0.56651 1.55319 -2.60330 0.10752 -1.94457 2.22640 -0.45063 -2.55452 1.63112 3.00767 0.01378 -1.61358 0.48067 2.54849 1.35151 -2.83744 -0.76961 -0.01863 3.13772 -3.00188 0.15448 -0.00489 3.12557 0.01447 3.14056 -0.00578 -3.13604 -1.02452 -3.11138 1.07900 1.00011 -1.08674 3.10364 3.10548 1.01863 -1.07418 -0.86568 2.28368 -2.92527 0.22410 1.25610 -1.87772 0.60471 2.63819 -1.45106 -1.49464 0.53884 2.73278 2.56205 -1.68765 0.50628 0.90086 -1.24138 3.03053 2.88479 0.74255 -1.26872 -1.16844 2.97250 0.96123 1.04945 -1.09447 -3.10599 -3.09735 1.04191 -0.96961 -1.05060 3.08867 1.07715 -0.01109 3.13004 3.12290 -0.01916 -3.13395 -0.00340 0.01492 -3.13772 -1.12541 0.97425 3.06618 1.01300 3.11265 -1.07860 3.04207 -1.14145 0.95048 -3.13235 0.01138 0.00968 -3.12978 -0.00129 3.13581 -3.13181 0.00529 -3.13841 0.00491 0.00104 -3.13882 3.13434 -0.00900 -0.00276 3.13710 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000785 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.277156e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.7669 1.7619 1.4173 1.4508 1.4238 1.4437 1.3636 1.4521 1.3446 1.3206 1.3266 1.3634 1.5436 1.5354 1.5215 1.5279 1.0896 1.0896 1.0935 1.5332 1.0948 1.0963 1.088 1.0877 1.401 1.3984 1.5311 1.0943 1.0951 1.393 1.3901 1.0808 1.0938 1.0953 1.0939 1.3879 1.0813 1.3885 1.0821 1.0775 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 39 108.4258 108.5934 122.1363 109.4462 127.7841 102.6093 102.6191 106.4857 108.971 112.0312 109.31 109.6503 110.2934 100.8255 112.1674 105.8699 113.8106 111.9086 111.5252 102.8112 108.0036 109.8075 113.75 111.9312 110.1872 114.3566 108.8398 106.9272 109.4588 110.0009 106.9795 111.224 108.417 108.5739 109.1299 110.2905 109.1609 123.5327 119.3739 117.092 114.1083 108.9944 108.1162 109.5757 109.3647 106.3893 122.5023 115.53 121.9677 122.3101 118.6955 118.9914 111.6981 111.0686 110.9028 107.731 107.4572 107.803 118.6679 120.4236 120.9084 118.5225 120.5948 120.8822 110.4328 122.7431 126.818 118.896 119.6733 121.4306 114.8828 121.7423 123.3718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17.5685 135.3692 -102.3042 -32.4565 88.9928 -149.1555 6.1656 -111.4108 127.5688 -25.8233 -146.367 93.4527 172.332 0.797 -92.4506 27.5394 146.0188 77.4338 -162.5762 -44.0968 -1.0681 179.774 -171.9934 8.8487 -0.2917 179.083 0.823 179.9383 -0.32 -179.6832 -58.7098 -178.2764 61.8139 57.2929 -62.2736 177.8167 177.9216 58.3551 -61.5546 -49.6011 130.8469 -167.6064 12.8416 71.969 -107.583 34.6483 151.1582 -83.1383 -85.6346 30.8753 156.5788 146.7953 -96.6948 29.0087 51.6219 -71.1191 173.6431 165.2916 42.5507 -72.6872 -66.9406 170.3185 55.0807 60.1324 -62.7041 -177.9555 -177.4632 59.7004 -55.5511 -60.1921 176.9714 61.72 -0.6336 179.3405 178.9279 -1.098 -179.5651 -0.197 0.8543 -179.7776 -64.4806 55.8205 175.6791 58.0388 178.3399 -61.8015 174.2968 -65.4021 54.4565 -179.4689 0.6519 0.5554 -179.3239 -0.0738 179.6699 -179.4401 0.3036 -179.8193 0.2805 0.0593 -179.8408 179.5855 -0.5151 -0.1575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0499209646 PCM SMD-Coulomb. 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4.868533 4.464427 2.431251 4.750278 1.387094 2.762329 6.083461 0.000000 4.496909 2.697526 4.750727 4.090556 5.964031 6.510052 7.999516 3.818360 5.193506 5.146553 4.830364 4.648784 2.430667 5.350649 2.766402 1.384207 6.841576 2.407008 0.000000 4.667336 9.004615 3.018424 3.721394 1.334064 2.182638 1.309865 3.243286 3.792010 3.799975 5.246588 2.487589 4.622805 5.818635 5.170709 5.698407 6.014910 6.537075 6.965202 0.000000 3.949448 1.727140 5.035778 4.952969 6.443496 7.203695 8.467934 4.319940 5.671053 5.945484 5.223746 5.045793 2.793888 5.356523 2.386661 2.382617 6.814840 1.383200 1.383187 7.311160 0.000000 6.419812 10.034628 4.347567 3.982848 2.058473 1.306870 1.346586 4.182490 4.690222 4.012129 6.181434 3.443955 5.625122 7.120769 6.521541 6.340742 7.372437 7.837696 7.683691 2.063556 8.334863 0.000000 4.723341 8.289756 2.032465 3.198741 3.956262 4.570786 4.211096 3.156964 1.091375 2.168834 2.161122 4.118169 4.221725 2.838620 4.845500 5.091562 2.847677 6.063719 6.264061 3.706251 6.669189 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6.708840 2.533662 4.035323 3.896775 3.903128 3.499472 1.398435 4.503512 2.388121 0.000000 4.691490 7.840559 3.547057 5.261924 6.247359 7.218603 6.731014 4.775749 3.119318 4.600139 2.571520 5.923051 5.045262 1.531115 5.010667 5.896722 0.000000 2.680325 2.719223 4.355835 4.848016 5.908948 6.884184 7.860759 3.870393 5.242800 5.800292 4.921743 4.511183 2.443357 4.602716 1.393013 2.776256 5.804516 0.000000 4.544855 2.730288 4.768473 4.098582 6.016548 6.575277 8.048469 3.833110 5.218701 5.215441 4.800638 4.700304 2.442536 5.130608 2.780498 1.390072 6.597682 2.421571 0.000000 4.763019 9.108064 3.019215 3.710381 1.344650 2.210982 1.326605 3.251202 3.752017 3.676753 5.224443 2.511876 4.655705 5.820590 5.234777 5.725555 5.924037 6.613733 7.011690 0.000000 3.982807 1.761941 5.055865 4.968693 6.500817 7.273098 8.535708 4.335468 5.710175 6.018220 5.228680 5.094834 2.800793 5.154062 2.392041 2.388172 6.536279 1.387929 1.388466 7.373011 0.000000 6.541489 10.147762 4.426473 4.020786 2.095155 1.320596 1.363382 4.240497 4.730506 3.957919 6.210732 3.491638 5.690836 7.182068 6.608894 6.393844 7.421764 7.930891 7.747168 2.099753 8.411450 0.000000 4.813551 8.334947 2.038736 3.230982 3.977058 4.659221 4.205348 3.186172 1.089573 2.176940 2.177924 4.137872 4.253238 2.902208 4.891855 5.105253 2.879931 6.103080 6.278553 3.664968 6.688814 4.722361 0.000000 6.055095 7.920736 3.240390 2.060080 4.287996 4.304901 5.015180 3.196276 2.199400 1.089600 2.682750 4.304124 4.080372 4.199160 5.294398 4.167265 4.962236 6.308242 5.383965 4.715753 6.324924 4.728141 2.802410 0.000000 5.706123 8.638371 2.750351 2.085662 2.889457 2.882824 3.234597 2.862089 2.180217 1.093508 3.474334 3.420587 4.245991 4.738914 5.365169 4.763283 5.170332 6.613470 6.127525 3.092321 6.915964 3.049797 2.390846 1.790342 0.000000 4.618533 5.901295 2.806607 2.794673 5.173484 5.769935 6.410585 2.969665 2.147895 2.667319 1.094796 4.511695 2.912971 2.160461 3.679775 3.038804 3.502612 4.386632 3.860448 5.607334 4.443754 6.437866 3.061937 2.633191 3.734465 0.000000 5.654940 7.549179 3.382300 3.741916 5.762468 6.289746 6.421714 4.060511 2.124136 2.868269 1.096345 5.490837 4.451720 2.168527 5.134021 4.754510 2.828808 5.946359 5.620236 5.846957 6.144076 6.625587 2.441090 2.649456 3.689770 1.761130 0.000000 4.074114 6.618315 3.343766 2.682925 2.071417 2.577159 4.244126 2.160321 4.341541 3.876065 5.283125 1.087997 2.737667 5.983910 3.548433 3.344198 6.842026 4.619772 4.459411 3.339351 4.981112 3.816849 5.046652 4.689022 3.980017 4.991277 6.148057 0.000000 2.735501 6.712889 2.686432 3.362335 2.073157 3.277365 3.980585 2.174856 4.047284 4.188800 5.026075 1.087676 2.780919 5.329982 2.997021 3.952063 5.931008 4.243296 4.971063 2.737858 5.070425 4.143352 4.542000 5.189685 4.285190 5.011400 5.994374 1.773021 0.000000 3.053908 5.750794 2.656596 4.191233 5.454549 6.503444 6.620798 3.435644 2.834611 4.143025 2.154147 4.672554 3.175004 1.094309 2.957669 4.018089 2.159767 3.656867 4.572036 5.552167 4.395638 7.073378 3.303671 4.609225 4.951503 2.477760 3.064035 5.423740 4.624528 0.000000 4.767972 6.247322 3.954246 4.997948 6.781777 7.655662 7.787673 4.672800 3.490760 4.680324 2.143354 6.093729 4.379229 1.095066 4.379034 4.793076 2.157634 4.780456 5.172172 6.878828 5.148186 8.167344 3.876108 4.763721 5.588622 2.437988 2.486999 6.768927 6.223456 1.752979 0.000000 4.918608 4.864658 3.835431 2.303038 4.654081 4.914012 6.536458 2.698816 4.013369 3.491109 3.987139 3.648252 2.138936 4.907980 3.368936 1.080760 6.273551 3.856996 2.134629 5.723273 3.365813 6.046267 5.089298 3.579321 4.324062 3.081217 4.668530 3.383435 4.348943 4.624880 5.211777 0.000000 4.383867 8.236698 3.084979 5.041477 5.548877 6.564824 5.846045 4.453137 2.859488 4.349444 2.885924 5.389548 4.978628 2.186124 4.968452 6.006607 1.093822 5.950979 6.855144 5.059176 6.809507 6.658773 2.381284 4.904332 4.727040 3.876481 3.258932 6.389143 5.341429 2.507305 3.077896 6.365598 0.000000 5.736241 8.619581 4.210715 5.663796 6.803193 7.638869 7.070428 5.422668 3.432415 4.775239 2.811419 6.621341 5.802932 2.179351 5.935475 6.526702 1.095250 6.725184 7.262364 6.431930 7.333072 7.733941 3.033843 4.951818 5.295829 3.800310 2.627002 7.525941 6.752111 3.076562 2.543139 6.762666 1.767972 0.000000 4.843957 7.926106 4.350482 6.181680 7.046705 8.106477 7.564957 5.548510 4.135833 5.634901 3.513619 6.631441 5.630390 2.176265 5.337618 6.506052 1.093916 5.963187 7.045295 6.691083 6.780927 8.327652 3.920161 6.016322 6.214295 4.320310 3.804718 7.551009 6.491969 2.519293 2.470457 7.008975 1.763806 1.768858 0.000000 2.782027 2.861586 5.047864 5.824891 6.629709 7.696259 8.511349 4.739381 5.998602 6.706004 5.644819 5.258630 3.419526 5.066945 2.152927 3.857517 6.115137 1.081269 3.402554 7.220256 2.153424 8.694742 6.762086 7.257416 7.487789 5.224018 6.667986 5.427109 4.804106 4.053928 5.191156 4.938259 6.266764 7.097223 6.086452 0.000000 5.626676 2.879793 5.672614 4.694639 6.800039 7.201519 8.818137 4.686364 5.962763 5.792399 5.458363 5.545480 3.419491 5.900371 3.862549 2.152732 7.408127 3.403032 1.082059 7.859413 2.154293 8.396360 7.043041 5.788458 6.715284 4.427672 6.147327 5.183887 5.915099 5.460611 5.821412 2.464666 7.736216 7.983481 7.877562 4.298451 0.000000 4.186335 8.970622 2.844571 4.168782 2.129910 3.236785 2.152730 3.412920 3.736154 4.081586 5.107205 2.831868 4.667693 5.424002 4.982347 5.896597 5.362752 6.351914 7.099714 1.077536 7.273145 3.156474 3.531837 5.152121 3.673218 5.604353 5.791861 3.810783 2.695947 5.084841 6.506288 6.069394 4.423149 5.962280 6.012391 6.829173 8.031639 0.000000 7.608610 11.025092 5.398086 4.753217 3.135590 2.099253 2.154247 5.176276 5.534727 4.602203 6.986297 4.480503 6.611083 8.054988 7.603532 7.190283 8.277495 8.903167 8.544889 3.141260 9.301264 1.078816 5.485820 5.205169 3.618588 7.196001 7.286788 4.671627 5.179362 8.023375 9.013771 6.724766 7.532658 8.494902 9.220693 9.701777 9.112751 4.169439 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3821157 0.1564324 0.1404259 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2181.7383990607 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 -0.0495678056 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 2189.6225915687 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 -0.0505855474 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 2188.1529642054 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 -0.0504563780 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 2191.1387235403 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 -0.0510246542 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 2189.7280933194 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 -0.0506338933 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 2191.3781850107 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 -0.0507944661 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 2191.0526991822 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 -0.0507642231 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 2190.4271601853 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 -0.0507032371 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 2190.4441412134 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 -0.0507020928 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 2190.4227597984 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 -0.0507013048 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 2190.4229057729 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 -0.0507031888 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= 2.38D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.42D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.72678266226 -1816.94531283527 -0.218530173016 -1817.23437041318 -0.289057577903 -1817.24909893076 -0.014728517589 -1817.25955161745 -0.010452686681 -1817.25991686469 -0.000365247240 -1817.25996032423 -0.000043459542 -1817.25996293764 -0.000002613412 -1817.25996322440 -0.000000286760 -1817.25996325120 -0.000000026804 -1817.25996325442 -0.000000003219 -1817.25996325469 -0.000000000270 -1817.25996325477 -0.000000000076 -1817.25996325476 0.000000000010 -1817.25996325471 0.000000000045 -1817.25996325 15 1.812068115847e+03 -8.680100247489e+03 2.848890100835e+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. -1.02764706e+00 8.73905270e-01 -6.14448212e-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 -0.003169224 0.003210518 0.015355578 0.000415550 -0.015621860 -0.001494701 -0.004782911 0.002639731 0.014239939 0.008682915 -0.000101029 -0.013159459 -0.002053610 -0.010572501 0.006642095 0.011538445 -0.000635071 -0.015367506 -0.004677576 0.014065096 0.005140359 0.010119362 -0.009282264 0.003875162 -0.009745788 0.006372543 -0.006732076 -0.008359583 0.009819004 -0.005090546 -0.001056144 -0.002519352 -0.003760367 0.005469821 -0.006600971 0.003822025 0.000403396 -0.000433409 -0.001136089 -0.000273238 -0.002569004 0.000945750 0.001182944 -0.002352015 -0.005590144 0.001074702 0.001917507 -0.004409207 -0.002391960 0.001789927 0.002667603 -0.000880003 -0.003447460 0.003655260 0.001234572 -0.000660705 -0.004934424 -0.007737769 -0.007350545 0.012809174 -0.000432735 0.008006963 0.001159595 0.004017059 0.015938702 -0.007766732 0.001067535 -0.000586217 0.000673395 0.000248783 -0.001424529 -0.000271995 0.001819883 -0.000159883 0.001878424 0.002090765 0.000279779 0.000453368 -0.000840514 0.001284160 -0.000680009 -0.000995557 0.000005187 -0.002031952 -0.001962134 0.000353478 -0.000041676 0.002002776 -0.000131426 0.000828347 -0.001050067 -0.001577098 -0.000876717 -0.000198623 0.001816333 0.000281568 0.001554238 0.001156530 0.000662096 -0.001117964 0.000879124 -0.001874902 -0.001310780 -0.001402295 0.001579663 -0.000174585 -0.000291337 0.000283798 0.000201524 -0.000989855 -0.000720625 -0.000067494 -0.001242675 -0.000513800 0.000153988 0.000416920 -0.000500272 0.015938702 0.005327099 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26502526955 -1817.26502582632 -0.000000556768 -1817.26502582534 0.000000000981 -1817.26502583281 -0.000000007478 -1817.26502583310 -0.000000000286 -1817.26502583319 -0.000000000086 -1817.26502583316 0.000000000027 -1817.26502583310 0.000000000063 -1817.26502583 8 1.811346229452e+03 -8.656607697095e+03 2.837617741788e+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) PT107994.200S Wed Sep 8 11:19:41 2021 -9.25889878e-01 8.74135626e-01 -6.82607735e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2650258 3.329E-9 5.913E-6 4.8132921,-13.4162094,8.6029174,-7.144482,3.9525021,-4.8053815 C01 [X(C15H17Cl2N3O2)] -0.9904243 -0.7843501 -0.7008517 -0.000004904 0.000003904 0.000007760 -0.000001758 -0.000009663 0.000004735 -0.000001565 0.000000215 0.000007908 0.000004439 -0.000011062 0.000003274 -0.000008038 0.000007668 0.000002704 0.000016505 0.000007450 0.000017007 0.000016504 0.000002280 0.000009801 0.000002146 -0.000007426 -0.000008463 0.000002593 -0.000000437 -0.000006647 -0.000003659 0.000003474 -0.000003338 0.000002707 -0.000000485 0.000000761 -0.000003583 0.000001289 -0.000000693 -0.000001317 0.000009333 0.000006028 0.000004099 0.000001811 -0.000002909 0.000000025 -0.000000817 -0.000011733 0.000000007 -0.000003676 0.000003373 -0.000001690 0.000001615 -0.000006558 -0.000003141 -0.000005824 0.000012311 0.000001139 -0.000005836 0.000003394 0.000002917 -0.000001350 -0.000012535 -0.000000209 0.000014203 0.000002748 -0.000024348 -0.000015516 -0.000011089 -0.000001116 0.000000630 -0.000004208 0.000004541 -0.000000742 -0.000002546 -0.000001681 -0.000002166 -0.000004821 -0.000000074 0.000000170 -0.000001885 0.000001754 0.000001147 -0.000004995 0.000001656 -0.000001701 0.000005617 0.000000346 0.000001924 0.000002422 -0.000002091 -0.000001316 0.000000455 -0.000000234 0.000001902 -0.000003885 0.000002730 -0.000001059 0.000002157 -0.000001511 0.000002251 -0.000003639 -0.000001053 0.000001657 -0.000005536 -0.000001817 0.000002944 -0.000003821 -0.000002914 0.000001614 0.000002564 0.000001547 -0.000001441 0.000004719 -0.000002061 0.000003598 -0.000000264 0.000003110 -0.000000564 -0.000000174 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-CIBELES2-317 PAULAPLA Optimization propiconazole_RR CONF43 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_RR CONF43 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_RR/water/CONF43/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 1.7669 1.7619 1.4173 1.4508 1.4238 1.4437 1.3636 1.4521 1.3446 1.3206 1.3266 1.3634 1.5436 1.5354 1.5215 1.5279 1.0896 1.0896 1.0935 1.5332 1.0948 1.0963 1.088 1.0877 1.401 1.3984 1.5311 1.0943 1.0951 1.393 1.3901 1.0808 1.0938 1.0953 1.0939 1.3879 1.0813 1.3885 1.0821 1.0775 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 39 108.4258 108.5934 122.1363 109.4462 127.7841 102.6093 102.6191 106.4857 108.971 112.0312 109.31 109.6503 110.2934 100.8255 112.1674 105.8699 113.8106 111.9086 111.5252 102.8112 108.0036 109.8075 113.75 111.9312 110.1872 114.3566 108.8398 106.9272 109.4588 110.0009 106.9795 111.224 108.417 108.5739 109.1299 110.2905 109.1609 123.5327 119.3739 117.092 114.1083 108.9944 108.1162 109.5757 109.3647 106.3893 122.5023 115.53 121.9677 122.3101 118.6955 118.9914 111.6981 111.0686 110.9028 107.731 107.4572 107.803 118.6679 120.4236 120.9084 118.5225 120.5948 120.8822 110.4328 122.7431 126.818 118.896 119.6733 121.4306 114.8828 121.7423 123.3718 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17.5685 135.3692 -102.3042 -32.4565 88.9928 -149.1555 6.1656 -111.4108 127.5688 -25.8233 -146.367 93.4527 172.332 0.797 -92.4506 27.5394 146.0188 77.4338 -162.5762 -44.0968 -1.0681 179.774 -171.9934 8.8487 -0.2917 179.083 0.823 179.9383 -0.32 -179.6832 -58.7098 -178.2764 61.8139 57.2929 -62.2736 177.8167 177.9216 58.3551 -61.5546 -49.6011 130.8469 -167.6064 12.8416 71.969 -107.583 34.6483 151.1582 -83.1383 -85.6346 30.8753 156.5788 146.7953 -96.6948 29.0087 51.6219 -71.1191 173.6431 165.2916 42.5507 -72.6872 -66.9406 170.3185 55.0807 60.1324 -62.7041 -177.9555 -177.4632 59.7004 -55.5511 -60.1921 176.9714 61.72 -0.6336 179.3405 178.9279 -1.098 -179.5651 -0.197 0.8543 -179.7776 -64.4806 55.8205 175.6791 58.0388 178.3399 -61.8015 174.2968 -65.4021 54.4565 -179.4689 0.6519 0.5554 -179.3239 -0.0738 179.6699 -179.4401 0.3036 -179.8193 0.2805 0.0593 -179.8408 179.5855 -0.5151 -0.1575 179.7419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00220 0.00289 0.00420 0.00450 0.00617 0.00718 0.00876 0.00967 0.01075 0.01280 0.01730 0.01775 0.02065 0.02410 0.02448 0.02520 0.02710 0.02979 0.03395 0.03529 0.03682 0.03734 0.03825 0.03971 0.04140 0.04247 0.04473 0.04504 0.04628 0.05132 0.05286 0.05833 0.05920 0.06160 0.06573 0.07080 0.07290 0.07317 0.08291 0.09168 0.09442 0.09722 0.10495 0.10889 0.11095 0.11252 0.11743 0.11786 0.11866 0.11922 0.11973 0.12323 0.13736 0.14104 0.14989 0.15377 0.15809 0.16022 0.17838 0.18311 0.19341 0.20188 0.20523 0.21033 0.22115 0.22170 0.22539 0.22677 0.23767 0.24125 0.25242 0.25325 0.25783 0.26310 0.27553 0.28092 0.28973 0.29872 0.30535 0.31795 0.32131 0.32569 0.32723 0.32951 0.33115 0.33279 0.33557 0.33942 0.34123 0.34411 0.34533 0.34764 0.35217 0.35507 0.36196 0.36398 0.36449 0.36596 0.37135 0.37599 0.38274 0.39630 0.40522 0.41870 0.42641 0.45439 0.46462 0.48764 0.50359 0.53380 0.55003 Angle between quadratic step and forces= 63.98 degrees. 1 2 0.00020166 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 3.33902 3.32959 2.67827 2.74157 2.69053 2.72822 2.57687 2.74416 2.54102 2.49556 2.50692 2.57642 2.91689 2.90148 2.87512 2.88735 2.05899 2.05905 2.06643 2.89731 2.06886 2.07179 2.05602 2.05541 2.64759 2.64266 2.89339 2.06794 2.06937 2.63241 2.62686 2.04234 2.06702 2.06972 2.06720 2.62281 2.04330 2.62382 2.04479 2.03625 2.03867 1.89239 1.89531 2.13168 1.91020 2.23025 1.79087 1.79104 1.85853 1.90190 1.95531 1.90782 1.91376 1.92498 1.75974 1.95769 1.84778 1.98637 1.95317 1.94648 1.79439 1.88502 1.91650 1.98531 1.95357 1.92313 1.99590 1.89961 1.86623 1.91042 1.91988 1.86714 1.94122 1.89223 1.89497 1.90468 1.92493 1.90522 2.15605 2.08347 2.04364 1.99157 1.90231 1.88698 1.91246 1.90877 1.85684 2.13807 2.01638 2.12874 2.13471 2.07163 2.07679 1.94950 1.93851 1.93562 1.88026 1.87548 1.88152 2.07115 2.10179 2.11025 2.06861 2.10478 2.10979 1.92742 2.14227 2.21339 2.07513 2.08869 2.11936 2.00508 2.12480 2.15324 0.30663 2.36264 -1.78555 -0.56647 1.55322 -2.60325 0.10761 -1.94449 2.22650 -0.45070 -2.55459 1.63106 3.00776 0.01391 -1.61357 0.48065 2.54851 1.35147 -2.83749 -0.76963 -0.01864 3.13765 -3.00185 0.15444 -0.00509 3.12559 0.01436 3.14052 -0.00558 -3.13606 -1.02468 -3.11151 1.07886 0.99995 -1.08688 3.10349 3.10532 1.01849 -1.07433 -0.86570 2.28371 -2.92528 0.22413 1.25610 -1.87768 0.60473 2.63821 -1.45104 -1.49461 0.53888 2.73282 2.56206 -1.68764 0.50630 0.90097 -1.24126 3.03064 2.88488 0.74265 -1.26863 -1.16833 2.97262 0.96134 1.04951 -1.09439 -3.10591 -3.09732 1.04197 -0.96955 -1.05055 3.08873 1.07722 -0.01106 3.13008 3.12288 -0.01916 -3.13400 -0.00344 0.01491 -3.13771 -1.12540 0.97425 3.06618 1.01297 3.11262 -1.07864 3.04205 -1.14148 0.95044 -3.13232 0.01138 0.00969 -3.12979 -0.00129 3.13583 -3.13182 0.00530 -3.13844 0.00490 0.00104 -3.13881 3.13436 -0.00899 -0.00275 3.13709 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 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0.00003 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00000 -0.00002 0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00004 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00010 0.00011 0.00011 -0.00005 -0.00004 -0.00006 -0.00011 -0.00010 -0.00013 0.00008 0.00006 0.00008 -0.00003 -0.00011 0.00003 0.00007 0.00002 0.00013 0.00017 0.00012 0.00002 0.00007 -0.00007 -0.00003 0.00018 -0.00001 0.00008 0.00003 -0.00017 0.00002 0.00009 0.00005 0.00008 0.00010 0.00006 0.00009 0.00011 0.00008 0.00011 0.00001 -0.00006 0.00001 -0.00005 -0.00002 -0.00008 -0.00001 -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 -0.00013 -0.00016 -0.00014 -0.00010 -0.00013 -0.00011 -0.00012 -0.00016 -0.00013 -0.00010 -0.00012 -0.00012 -0.00005 -0.00008 -0.00008 -0.00007 -0.00010 -0.00010 -0.00006 -0.00006 0.00001 -0.00000 0.00007 0.00006 0.00001 0.00000 0.00004 0.00005 0.00006 0.00009 0.00010 0.00010 0.00008 0.00009 0.00009 -0.00002 -0.00000 -0.00002 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00004 0.00003 0.00002 0.00001 -0.00003 -0.00002 -0.00001 -0.00000 0.00004 0.00005 0.00002 0.00001 -0.00002 0.00003 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00000 -0.00002 0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00004 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00010 0.00011 0.00011 -0.00005 -0.00004 -0.00006 -0.00011 -0.00010 -0.00013 0.00008 0.00006 0.00008 -0.00003 -0.00011 0.00003 0.00007 0.00002 0.00013 0.00017 0.00012 0.00002 0.00007 -0.00007 -0.00003 0.00018 -0.00001 0.00008 0.00003 -0.00017 0.00002 0.00009 0.00005 0.00008 0.00010 0.00006 0.00009 0.00011 0.00008 0.00011 0.00001 -0.00006 0.00001 -0.00005 -0.00002 -0.00008 -0.00001 -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 -0.00013 -0.00016 -0.00014 -0.00010 -0.00013 -0.00011 -0.00012 -0.00016 -0.00013 -0.00010 -0.00012 -0.00012 -0.00005 -0.00008 -0.00008 -0.00007 -0.00010 -0.00010 -0.00006 -0.00006 0.00001 -0.00000 0.00007 0.00006 0.00001 0.00000 0.00004 0.00005 0.00006 0.00009 0.00010 0.00010 0.00008 0.00009 0.00009 -0.00002 -0.00000 -0.00002 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00004 0.00003 0.00002 0.00001 -0.00003 -0.00002 -0.00001 -0.00000 3.33906 3.32964 2.67829 2.74159 2.69051 2.72825 2.57687 2.74417 2.54100 2.49555 2.50692 2.57640 2.91690 2.90146 2.87512 2.88734 2.05900 2.05905 2.06643 2.89731 2.06886 2.07180 2.05602 2.05541 2.64758 2.64266 2.89339 2.06795 2.06938 2.63242 2.62686 2.04234 2.06703 2.06972 2.06720 2.62281 2.04330 2.62381 2.04479 2.03625 2.03867 1.89236 1.89533 2.13169 1.91020 2.23026 1.79086 1.79103 1.85853 1.90189 1.95529 1.90784 1.91375 1.92500 1.75975 1.95771 1.84778 1.98637 1.95317 1.94646 1.79439 1.88501 1.91651 1.98533 1.95357 1.92312 1.99592 1.89964 1.86620 1.91042 1.91988 1.86713 1.94125 1.89224 1.89495 1.90469 1.92494 1.90518 2.15607 2.08347 2.04362 1.99157 1.90235 1.88696 1.91245 1.90876 1.85684 2.13806 2.01636 2.12877 2.13472 2.07162 2.07679 1.94950 1.93852 1.93562 1.88026 1.87547 1.88152 2.07111 2.10181 2.11026 2.06860 2.10477 2.10980 1.92743 2.14228 2.21337 2.07512 2.08868 2.11939 2.00510 2.12479 2.15324 0.30673 2.36275 -1.78543 -0.56653 1.55318 -2.60331 0.10750 -1.94459 2.22636 -0.45062 -2.55452 1.63113 3.00773 0.01380 -1.61354 0.48072 2.54853 1.35160 -2.83732 -0.76952 -0.01863 3.13771 -3.00193 0.15441 -0.00491 3.12558 0.01445 3.14055 -0.00575 -3.13605 -1.02459 -3.11146 1.07894 1.00005 -1.08682 3.10358 3.10543 1.01856 -1.07423 -0.86570 2.28365 -2.92527 0.22408 1.25608 -1.87775 0.60471 2.63819 -1.45105 -1.49465 0.53883 2.73277 2.56205 -1.68765 0.50629 0.90085 -1.24142 3.03051 2.88478 0.74252 -1.26874 -1.16846 2.97246 0.96121 1.04941 -1.09451 -3.10603 -3.09737 1.04189 -0.96963 -1.05062 3.08864 1.07712 -0.01111 3.13002 3.12289 -0.01917 -3.13393 -0.00338 0.01492 -3.13771 -1.12536 0.97431 3.06624 1.01306 3.11272 -1.07854 3.04213 -1.14140 0.95054 -3.13235 0.01137 0.00968 -3.12979 -0.00129 3.13581 -3.13182 0.00529 -3.13840 0.00492 0.00105 -3.13881 3.13433 -0.00901 -0.00276 3.13709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000968 0.000202 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.904750e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.7669 1.7619 1.4173 1.4508 1.4238 1.4437 1.3636 1.4521 1.3446 1.3206 1.3266 1.3634 1.5436 1.5354 1.5215 1.5279 1.0896 1.0896 1.0935 1.5332 1.0948 1.0963 1.088 1.0877 1.401 1.3984 1.5311 1.0943 1.0951 1.393 1.3901 1.0808 1.0938 1.0953 1.0939 1.3879 1.0813 1.3885 1.0821 1.0775 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 39 108.4258 108.5934 122.1363 109.4462 127.7841 102.6093 102.6191 106.4857 108.971 112.0312 109.31 109.6503 110.2934 100.8255 112.1674 105.8699 113.8106 111.9086 111.5252 102.8112 108.0036 109.8075 113.75 111.9312 110.1872 114.3566 108.8398 106.9272 109.4588 110.0009 106.9795 111.224 108.417 108.5739 109.1299 110.2905 109.1609 123.5327 119.3739 117.092 114.1083 108.9944 108.1162 109.5757 109.3647 106.3893 122.5023 115.53 121.9677 122.3101 118.6955 118.9914 111.6981 111.0686 110.9028 107.731 107.4572 107.803 118.6679 120.4236 120.9084 118.5225 120.5948 120.8822 110.4328 122.7431 126.818 118.896 119.6733 121.4306 114.8828 121.7423 123.3718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17.5685 135.3692 -102.3042 -32.4565 88.9928 -149.1555 6.1656 -111.4108 127.5688 -25.8233 -146.367 93.4527 172.332 0.797 -92.4506 27.5394 146.0188 77.4338 -162.5762 -44.0968 -1.0681 179.774 -171.9934 8.8487 -0.2917 179.083 0.823 179.9383 -0.32 -179.6832 -58.7098 -178.2764 61.8139 57.2929 -62.2736 177.8167 177.9216 58.3551 -61.5546 -49.6011 130.8469 -167.6064 12.8416 71.969 -107.583 34.6483 151.1582 -83.1383 -85.6346 30.8753 156.5788 146.7953 -96.6948 29.0087 51.6219 -71.1191 173.6431 165.2916 42.5507 -72.6872 -66.9406 170.3185 55.0807 60.1324 -62.7041 -177.9555 -177.4632 59.7004 -55.5511 -60.1921 176.9714 61.72 -0.6336 179.3405 178.9279 -1.098 -179.5651 -0.197 0.8543 -179.7776 -64.4806 55.8205 175.6791 58.0388 178.3399 -61.8015 174.2968 -65.4021 54.4565 -179.4689 0.6519 0.5554 -179.3239 -0.0738 179.6699 -179.4401 0.3036 -179.8193 0.2805 0.0593 -179.8408 179.5855 -0.5151 -0.1575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2190.4229057729 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 -0.0507031888 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.380086 0.000000 3.044925 6.772371 0.000000 4.596122 6.678194 2.276192 0.000000 4.515761 8.230753 2.853953 2.850282 0.000000 5.794218 8.982928 3.882582 3.125542 1.363623 0.000000 6.082035 10.285185 4.069301 4.387465 2.193959 2.262285 0.000000 3.205589 6.097330 1.417281 1.423767 2.472685 3.321601 4.287951 0.000000 4.323050 7.371117 1.450778 2.318023 3.687949 4.369879 4.456832 2.326640 0.000000 5.204374 7.707319 2.291005 1.443711 3.286977 3.506668 4.114434 2.328565 1.521450 0.000000 4.579633 6.714002 2.472256 3.111288 5.055481 5.739391 5.983616 3.141682 1.527918 2.554669 0.000000 3.438533 6.806907 2.411140 2.421384 1.452148 2.464724 3.600640 1.543552 3.540901 3.344167 4.605262 0.000000 2.783048 4.562687 2.449219 2.419667 3.817282 4.646872 5.771365 1.535396 3.281217 3.483966 3.436257 2.526644 0.000000 4.086945 6.477376 2.959237 4.295678 5.805628 6.727805 6.736036 3.861401 2.572440 3.917521 1.533192 5.214111 3.833805 0.000000 1.766932 4.012287 3.028588 3.740903 4.585973 5.627766 6.482573 2.587858 4.067227 4.640975 4.052446 3.241215 1.401043 3.905104 0.000000 4.050281 4.015889 3.589473 2.717961 4.725284 5.254645 6.708840 2.533662 4.035323 3.896775 3.903128 3.499472 1.398435 4.503512 2.388121 0.000000 4.691490 7.840559 3.547057 5.261924 6.247359 7.218603 6.731014 4.775749 3.119318 4.600139 2.571520 5.923051 5.045262 1.531115 5.010667 5.896722 0.000000 2.680325 2.719223 4.355835 4.848016 5.908948 6.884184 7.860759 3.870393 5.242800 5.800292 4.921743 4.511183 2.443357 4.602716 1.393013 2.776256 5.804516 0.000000 4.544855 2.730288 4.768473 4.098582 6.016548 6.575277 8.048469 3.833110 5.218701 5.215441 4.800638 4.700304 2.442536 5.130608 2.780498 1.390072 6.597682 2.421571 0.000000 4.763019 9.108064 3.019215 3.710381 1.344650 2.210982 1.326605 3.251202 3.752017 3.676753 5.224443 2.511876 4.655705 5.820590 5.234777 5.725555 5.924037 6.613733 7.011690 0.000000 3.982807 1.761941 5.055865 4.968693 6.500817 7.273098 8.535708 4.335468 5.710175 6.018220 5.228680 5.094834 2.800793 5.154062 2.392041 2.388172 6.536279 1.387929 1.388466 7.373011 0.000000 6.541489 10.147762 4.426473 4.020786 2.095155 1.320596 1.363382 4.240497 4.730506 3.957919 6.210732 3.491638 5.690836 7.182068 6.608894 6.393844 7.421764 7.930891 7.747168 2.099753 8.411450 0.000000 4.813551 8.334947 2.038736 3.230982 3.977058 4.659221 4.205348 3.186172 1.089573 2.176940 2.177924 4.137872 4.253238 2.902208 4.891855 5.105253 2.879931 6.103080 6.278553 3.664968 6.688814 4.722361 0.000000 6.055095 7.920736 3.240390 2.060080 4.287996 4.304901 5.015180 3.196276 2.199400 1.089600 2.682750 4.304124 4.080372 4.199160 5.294398 4.167265 4.962236 6.308242 5.383965 4.715753 6.324924 4.728141 2.802410 0.000000 5.706123 8.638371 2.750351 2.085662 2.889457 2.882824 3.234597 2.862089 2.180217 1.093508 3.474334 3.420587 4.245991 4.738914 5.365169 4.763283 5.170332 6.613470 6.127525 3.092321 6.915964 3.049797 2.390846 1.790342 0.000000 4.618533 5.901295 2.806607 2.794673 5.173484 5.769935 6.410585 2.969665 2.147895 2.667319 1.094796 4.511695 2.912971 2.160461 3.679775 3.038804 3.502612 4.386632 3.860448 5.607334 4.443754 6.437866 3.061937 2.633191 3.734465 0.000000 5.654940 7.549179 3.382300 3.741916 5.762468 6.289746 6.421714 4.060511 2.124136 2.868269 1.096345 5.490837 4.451720 2.168527 5.134021 4.754510 2.828808 5.946359 5.620236 5.846957 6.144076 6.625587 2.441090 2.649456 3.689770 1.761130 0.000000 4.074114 6.618315 3.343766 2.682925 2.071417 2.577159 4.244126 2.160321 4.341541 3.876065 5.283125 1.087997 2.737667 5.983910 3.548433 3.344198 6.842026 4.619772 4.459411 3.339351 4.981112 3.816849 5.046652 4.689022 3.980017 4.991277 6.148057 0.000000 2.735501 6.712889 2.686432 3.362335 2.073157 3.277365 3.980585 2.174856 4.047284 4.188800 5.026075 1.087676 2.780919 5.329982 2.997021 3.952063 5.931008 4.243296 4.971063 2.737858 5.070425 4.143352 4.542000 5.189685 4.285190 5.011400 5.994374 1.773021 0.000000 3.053908 5.750794 2.656596 4.191233 5.454549 6.503444 6.620798 3.435644 2.834611 4.143025 2.154147 4.672554 3.175004 1.094309 2.957669 4.018089 2.159767 3.656867 4.572036 5.552167 4.395638 7.073378 3.303671 4.609225 4.951503 2.477760 3.064035 5.423740 4.624528 0.000000 4.767972 6.247322 3.954246 4.997948 6.781777 7.655662 7.787673 4.672800 3.490760 4.680324 2.143354 6.093729 4.379229 1.095066 4.379034 4.793076 2.157634 4.780456 5.172172 6.878828 5.148186 8.167344 3.876108 4.763721 5.588622 2.437988 2.486999 6.768927 6.223456 1.752979 0.000000 4.918608 4.864658 3.835431 2.303038 4.654081 4.914012 6.536458 2.698816 4.013369 3.491109 3.987139 3.648252 2.138936 4.907980 3.368936 1.080760 6.273551 3.856996 2.134629 5.723273 3.365813 6.046267 5.089298 3.579321 4.324062 3.081217 4.668530 3.383435 4.348943 4.624880 5.211777 0.000000 4.383867 8.236698 3.084979 5.041477 5.548877 6.564824 5.846045 4.453137 2.859488 4.349444 2.885924 5.389548 4.978628 2.186124 4.968452 6.006607 1.093822 5.950979 6.855144 5.059176 6.809507 6.658773 2.381284 4.904332 4.727040 3.876481 3.258932 6.389143 5.341429 2.507305 3.077896 6.365598 0.000000 5.736241 8.619581 4.210715 5.663796 6.803193 7.638869 7.070428 5.422668 3.432415 4.775239 2.811419 6.621341 5.802932 2.179351 5.935475 6.526702 1.095250 6.725184 7.262364 6.431930 7.333072 7.733941 3.033843 4.951818 5.295829 3.800310 2.627002 7.525941 6.752111 3.076562 2.543139 6.762666 1.767972 0.000000 4.843957 7.926106 4.350482 6.181680 7.046705 8.106477 7.564957 5.548510 4.135833 5.634901 3.513619 6.631441 5.630390 2.176265 5.337618 6.506052 1.093916 5.963187 7.045295 6.691083 6.780927 8.327652 3.920161 6.016322 6.214295 4.320310 3.804718 7.551009 6.491969 2.519293 2.470457 7.008975 1.763806 1.768858 0.000000 2.782027 2.861586 5.047864 5.824891 6.629709 7.696259 8.511349 4.739381 5.998602 6.706004 5.644819 5.258630 3.419526 5.066945 2.152927 3.857517 6.115137 1.081269 3.402554 7.220256 2.153424 8.694742 6.762086 7.257416 7.487789 5.224018 6.667986 5.427109 4.804106 4.053928 5.191156 4.938259 6.266764 7.097223 6.086452 0.000000 5.626676 2.879793 5.672614 4.694639 6.800039 7.201519 8.818137 4.686364 5.962763 5.792399 5.458363 5.545480 3.419491 5.900371 3.862549 2.152732 7.408127 3.403032 1.082059 7.859413 2.154293 8.396360 7.043041 5.788458 6.715284 4.427672 6.147327 5.183887 5.915099 5.460611 5.821412 2.464666 7.736216 7.983481 7.877562 4.298451 0.000000 4.186335 8.970622 2.844571 4.168782 2.129910 3.236785 2.152730 3.412920 3.736154 4.081586 5.107205 2.831868 4.667693 5.424002 4.982347 5.896597 5.362752 6.351914 7.099714 1.077536 7.273145 3.156474 3.531837 5.152121 3.673218 5.604353 5.791861 3.810783 2.695947 5.084841 6.506288 6.069394 4.423149 5.962280 6.012391 6.829173 8.031639 0.000000 7.608610 11.025092 5.398086 4.753217 3.135590 2.099253 2.154247 5.176276 5.534727 4.602203 6.986297 4.480503 6.611083 8.054988 7.603532 7.190283 8.277495 8.903167 8.544889 3.141260 9.301264 1.078816 5.485820 5.205169 3.618588 7.196001 7.286788 4.671627 5.179362 8.023375 9.013771 6.724766 7.532658 8.494902 9.220693 9.701777 9.112751 4.169439 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3821157 0.1564324 0.1404259 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= 2.38D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.42D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26502583315 -1817.26502583 1 1.811346229372e+03 -8.656607698955e+03 2.837617743728e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12057 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 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= 2.55D+02 6.66D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 4.17D+01 8.64D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.11D-01 4.59D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.69D-03 2.68D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 5.99D-06 2.76D-04. 106 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.42D-08 1.18D-05. 44 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.17D-11 3.55D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.48D-14 9.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 738 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.906 17.035 253.546 0.095 32.069 311.556 387.259 21.184 263.639 1.402 40.224 340.029 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT105861.300S Wed Sep 8 12:33:22 2021 -9.25890293e-01 8.74135384e-01 -6.82607946e-01 3.78905875e+02 1.70352737e+01 2.53546342e+02 9.47730830e-02 3.20687209e+01 3.11556124e+02 -4.2913 -0.0019 -0.0016 -0.0012 9.2041 13.7914 28.1187 38.8674 44.2227 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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-0.000003577 0.000001300 -0.000000693 -0.000001314 0.000009338 0.000006012 0.000004102 0.000001811 -0.000002914 0.000000022 -0.000000824 -0.000011715 0.000000007 -0.000003694 0.000003369 -0.000001689 0.000001615 -0.000006557 -0.000003141 -0.000005830 0.000012303 0.000001136 -0.000005849 0.000003406 0.000002924 -0.000001385 -0.000012533 -0.000000206 0.000014229 0.000002740 -0.000024329 -0.000015523 -0.000011111 -0.000001115 0.000000629 -0.000004208 0.000004543 -0.000000742 -0.000002543 -0.000001682 -0.000002168 -0.000004821 -0.000000075 0.000000172 -0.000001884 0.000001754 0.000001147 -0.000004994 0.000001655 -0.000001700 0.000005618 0.000000346 0.000001924 0.000002421 -0.000002092 -0.000001316 0.000000455 -0.000000235 0.000001901 -0.000003884 0.000002730 -0.000001059 0.000002159 -0.000001511 0.000002251 -0.000003639 -0.000001054 0.000001657 -0.000005536 -0.000001818 0.000002944 -0.000003820 -0.000002916 0.000001613 0.000002568 0.000001547 -0.000001438 0.000004722 -0.000002059 0.000003603 -0.000000268 0.000003108 -0.000000564 -0.000000171 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 8-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_RR/water/CONF43 #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_RR CONF43 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 2190.4229057729 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 -0.0507031888 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.380086 0.000000 3.044925 6.772371 0.000000 4.596122 6.678194 2.276192 0.000000 4.515761 8.230753 2.853953 2.850282 0.000000 5.794218 8.982928 3.882582 3.125542 1.363623 0.000000 6.082035 10.285185 4.069301 4.387465 2.193959 2.262285 0.000000 3.205589 6.097330 1.417281 1.423767 2.472685 3.321601 4.287951 0.000000 4.323050 7.371117 1.450778 2.318023 3.687949 4.369879 4.456832 2.326640 0.000000 5.204374 7.707319 2.291005 1.443711 3.286977 3.506668 4.114434 2.328565 1.521450 0.000000 4.579633 6.714002 2.472256 3.111288 5.055481 5.739391 5.983616 3.141682 1.527918 2.554669 0.000000 3.438533 6.806907 2.411140 2.421384 1.452148 2.464724 3.600640 1.543552 3.540901 3.344167 4.605262 0.000000 2.783048 4.562687 2.449219 2.419667 3.817282 4.646872 5.771365 1.535396 3.281217 3.483966 3.436257 2.526644 0.000000 4.086945 6.477376 2.959237 4.295678 5.805628 6.727805 6.736036 3.861401 2.572440 3.917521 1.533192 5.214111 3.833805 0.000000 1.766932 4.012287 3.028588 3.740903 4.585973 5.627766 6.482573 2.587858 4.067227 4.640975 4.052446 3.241215 1.401043 3.905104 0.000000 4.050281 4.015889 3.589473 2.717961 4.725284 5.254645 6.708840 2.533662 4.035323 3.896775 3.903128 3.499472 1.398435 4.503512 2.388121 0.000000 4.691490 7.840559 3.547057 5.261924 6.247359 7.218603 6.731014 4.775749 3.119318 4.600139 2.571520 5.923051 5.045262 1.531115 5.010667 5.896722 0.000000 2.680325 2.719223 4.355835 4.848016 5.908948 6.884184 7.860759 3.870393 5.242800 5.800292 4.921743 4.511183 2.443357 4.602716 1.393013 2.776256 5.804516 0.000000 4.544855 2.730288 4.768473 4.098582 6.016548 6.575277 8.048469 3.833110 5.218701 5.215441 4.800638 4.700304 2.442536 5.130608 2.780498 1.390072 6.597682 2.421571 0.000000 4.763019 9.108064 3.019215 3.710381 1.344650 2.210982 1.326605 3.251202 3.752017 3.676753 5.224443 2.511876 4.655705 5.820590 5.234777 5.725555 5.924037 6.613733 7.011690 0.000000 3.982807 1.761941 5.055865 4.968693 6.500817 7.273098 8.535708 4.335468 5.710175 6.018220 5.228680 5.094834 2.800793 5.154062 2.392041 2.388172 6.536279 1.387929 1.388466 7.373011 0.000000 6.541489 10.147762 4.426473 4.020786 2.095155 1.320596 1.363382 4.240497 4.730506 3.957919 6.210732 3.491638 5.690836 7.182068 6.608894 6.393844 7.421764 7.930891 7.747168 2.099753 8.411450 0.000000 4.813551 8.334947 2.038736 3.230982 3.977058 4.659221 4.205348 3.186172 1.089573 2.176940 2.177924 4.137872 4.253238 2.902208 4.891855 5.105253 2.879931 6.103080 6.278553 3.664968 6.688814 4.722361 0.000000 6.055095 7.920736 3.240390 2.060080 4.287996 4.304901 5.015180 3.196276 2.199400 1.089600 2.682750 4.304124 4.080372 4.199160 5.294398 4.167265 4.962236 6.308242 5.383965 4.715753 6.324924 4.728141 2.802410 0.000000 5.706123 8.638371 2.750351 2.085662 2.889457 2.882824 3.234597 2.862089 2.180217 1.093508 3.474334 3.420587 4.245991 4.738914 5.365169 4.763283 5.170332 6.613470 6.127525 3.092321 6.915964 3.049797 2.390846 1.790342 0.000000 4.618533 5.901295 2.806607 2.794673 5.173484 5.769935 6.410585 2.969665 2.147895 2.667319 1.094796 4.511695 2.912971 2.160461 3.679775 3.038804 3.502612 4.386632 3.860448 5.607334 4.443754 6.437866 3.061937 2.633191 3.734465 0.000000 5.654940 7.549179 3.382300 3.741916 5.762468 6.289746 6.421714 4.060511 2.124136 2.868269 1.096345 5.490837 4.451720 2.168527 5.134021 4.754510 2.828808 5.946359 5.620236 5.846957 6.144076 6.625587 2.441090 2.649456 3.689770 1.761130 0.000000 4.074114 6.618315 3.343766 2.682925 2.071417 2.577159 4.244126 2.160321 4.341541 3.876065 5.283125 1.087997 2.737667 5.983910 3.548433 3.344198 6.842026 4.619772 4.459411 3.339351 4.981112 3.816849 5.046652 4.689022 3.980017 4.991277 6.148057 0.000000 2.735501 6.712889 2.686432 3.362335 2.073157 3.277365 3.980585 2.174856 4.047284 4.188800 5.026075 1.087676 2.780919 5.329982 2.997021 3.952063 5.931008 4.243296 4.971063 2.737858 5.070425 4.143352 4.542000 5.189685 4.285190 5.011400 5.994374 1.773021 0.000000 3.053908 5.750794 2.656596 4.191233 5.454549 6.503444 6.620798 3.435644 2.834611 4.143025 2.154147 4.672554 3.175004 1.094309 2.957669 4.018089 2.159767 3.656867 4.572036 5.552167 4.395638 7.073378 3.303671 4.609225 4.951503 2.477760 3.064035 5.423740 4.624528 0.000000 4.767972 6.247322 3.954246 4.997948 6.781777 7.655662 7.787673 4.672800 3.490760 4.680324 2.143354 6.093729 4.379229 1.095066 4.379034 4.793076 2.157634 4.780456 5.172172 6.878828 5.148186 8.167344 3.876108 4.763721 5.588622 2.437988 2.486999 6.768927 6.223456 1.752979 0.000000 4.918608 4.864658 3.835431 2.303038 4.654081 4.914012 6.536458 2.698816 4.013369 3.491109 3.987139 3.648252 2.138936 4.907980 3.368936 1.080760 6.273551 3.856996 2.134629 5.723273 3.365813 6.046267 5.089298 3.579321 4.324062 3.081217 4.668530 3.383435 4.348943 4.624880 5.211777 0.000000 4.383867 8.236698 3.084979 5.041477 5.548877 6.564824 5.846045 4.453137 2.859488 4.349444 2.885924 5.389548 4.978628 2.186124 4.968452 6.006607 1.093822 5.950979 6.855144 5.059176 6.809507 6.658773 2.381284 4.904332 4.727040 3.876481 3.258932 6.389143 5.341429 2.507305 3.077896 6.365598 0.000000 5.736241 8.619581 4.210715 5.663796 6.803193 7.638869 7.070428 5.422668 3.432415 4.775239 2.811419 6.621341 5.802932 2.179351 5.935475 6.526702 1.095250 6.725184 7.262364 6.431930 7.333072 7.733941 3.033843 4.951818 5.295829 3.800310 2.627002 7.525941 6.752111 3.076562 2.543139 6.762666 1.767972 0.000000 4.843957 7.926106 4.350482 6.181680 7.046705 8.106477 7.564957 5.548510 4.135833 5.634901 3.513619 6.631441 5.630390 2.176265 5.337618 6.506052 1.093916 5.963187 7.045295 6.691083 6.780927 8.327652 3.920161 6.016322 6.214295 4.320310 3.804718 7.551009 6.491969 2.519293 2.470457 7.008975 1.763806 1.768858 0.000000 2.782027 2.861586 5.047864 5.824891 6.629709 7.696259 8.511349 4.739381 5.998602 6.706004 5.644819 5.258630 3.419526 5.066945 2.152927 3.857517 6.115137 1.081269 3.402554 7.220256 2.153424 8.694742 6.762086 7.257416 7.487789 5.224018 6.667986 5.427109 4.804106 4.053928 5.191156 4.938259 6.266764 7.097223 6.086452 0.000000 5.626676 2.879793 5.672614 4.694639 6.800039 7.201519 8.818137 4.686364 5.962763 5.792399 5.458363 5.545480 3.419491 5.900371 3.862549 2.152732 7.408127 3.403032 1.082059 7.859413 2.154293 8.396360 7.043041 5.788458 6.715284 4.427672 6.147327 5.183887 5.915099 5.460611 5.821412 2.464666 7.736216 7.983481 7.877562 4.298451 0.000000 4.186335 8.970622 2.844571 4.168782 2.129910 3.236785 2.152730 3.412920 3.736154 4.081586 5.107205 2.831868 4.667693 5.424002 4.982347 5.896597 5.362752 6.351914 7.099714 1.077536 7.273145 3.156474 3.531837 5.152121 3.673218 5.604353 5.791861 3.810783 2.695947 5.084841 6.506288 6.069394 4.423149 5.962280 6.012391 6.829173 8.031639 0.000000 7.608610 11.025092 5.398086 4.753217 3.135590 2.099253 2.154247 5.176276 5.534727 4.602203 6.986297 4.480503 6.611083 8.054988 7.603532 7.190283 8.277495 8.903167 8.544889 3.141260 9.301264 1.078816 5.485820 5.205169 3.618588 7.196001 7.286788 4.671627 5.179362 8.023375 9.013771 6.724766 7.532658 8.494902 9.220693 9.701777 9.112751 4.169439 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3821157 0.1564324 0.1404259 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= 2.38D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.42D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26502583307 -1817.26502583 1 1.811346229326e+03 -8.656607698023e+03 2.837617742841e+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. PT1015.900S Wed Sep 8 12:34:08 2021 GINC-CIBELES2-317 PAULAPLA 08-Sep-2021 0 Wavefunction propiconazole_RR CONF43 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2650258 RMSD=2.623e-09 Dipole=-0.9904244,-0.7843496,-0.7008514 Quadrupole=4.8132901,-13.4162059,8.6029158,-7.1444812,3.9525027,-4.8053812 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.2000516183 -1.0363681082 2.3691077889 0 0.4334199254 -5.3448008372 -0.7902357716 0 -0.7818999597 1.2107355757 0.3984370183 0 0.3913044302 1.2898425432 -1.5505068552 0 1.659635858 2.6756835682 0.5930626343 0 2.3218701519 3.4255023352 -0.3335907534 0 1.1149784328 4.7523233919 1.0451376337 0 0.3862781744 0.7276877568 -0.2424288741 0 -1.6881401704 1.7122858884 -0.6174042527 0 -0.6996955552 2.2299361221 -1.6517280044 0 -2.6208135149 0.6236818583 -1.1461711566 0 1.6255099649 1.2252328471 0.5317190803 0 0.3984819103 -0.804624501 -0.3389192371 0 -3.3688375736 -0.1524988646 -0.0559048662 0 0.1464780573 -1.6506512627 0.7490392124 0 0.6825981092 -1.4124198354 -1.5659002732 0 -4.2684248264 0.7177884219 0.8259437587 0 0.1526792321 -3.0378032618 0.6215433955 0 0.7012372944 -2.793303759 -1.7243704061 0 0.9397033467 3.4836839005 1.3911325593 0 0.4287423661 -3.5910048182 -0.6210763691 0 1.965119464 4.6568099248 -0.0164401972 0 -2.2450295157 2.5217611497 -0.1464544398 0 -1.0771507107 2.1990670498 -2.6733950523 0 -0.3455190629 3.235988644 -1.4105280254 0 -2.0390560814 -0.07433348 -1.7568348966 0 -3.3370912684 1.1144639024 -1.8155371981 0 2.5245286652 0.8813998518 0.0244898909 0 1.6173870195 0.8356164943 1.5471853289 0 -2.6412477427 -0.6790059832 0.5693271387 0 -3.9743849789 -0.9245358357 -0.542156332 0 0.8846206805 -0.7841659082 -2.4217774797 0 -3.6879931355 1.4393259553 1.4081207533 0 -4.988314594 1.2793521245 0.2209827257 0 -4.8331790445 0.1037199951 1.5334926102 0 -0.0558918423 -3.6671012821 1.4757241845 0 0.91940224 -3.2341457624 -2.688171909 0 0.3294279675 3.1128236101 2.1980463483 0 2.3352568566 5.5125596495 -0.5591513879 Gaussian 16 8-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_RR/water/CONF43 #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_RR CONF43 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 2190.4229057729 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 -0.0507031888 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.380086 0.000000 3.044925 6.772371 0.000000 4.596122 6.678194 2.276192 0.000000 4.515761 8.230753 2.853953 2.850282 0.000000 5.794218 8.982928 3.882582 3.125542 1.363623 0.000000 6.082035 10.285185 4.069301 4.387465 2.193959 2.262285 0.000000 3.205589 6.097330 1.417281 1.423767 2.472685 3.321601 4.287951 0.000000 4.323050 7.371117 1.450778 2.318023 3.687949 4.369879 4.456832 2.326640 0.000000 5.204374 7.707319 2.291005 1.443711 3.286977 3.506668 4.114434 2.328565 1.521450 0.000000 4.579633 6.714002 2.472256 3.111288 5.055481 5.739391 5.983616 3.141682 1.527918 2.554669 0.000000 3.438533 6.806907 2.411140 2.421384 1.452148 2.464724 3.600640 1.543552 3.540901 3.344167 4.605262 0.000000 2.783048 4.562687 2.449219 2.419667 3.817282 4.646872 5.771365 1.535396 3.281217 3.483966 3.436257 2.526644 0.000000 4.086945 6.477376 2.959237 4.295678 5.805628 6.727805 6.736036 3.861401 2.572440 3.917521 1.533192 5.214111 3.833805 0.000000 1.766932 4.012287 3.028588 3.740903 4.585973 5.627766 6.482573 2.587858 4.067227 4.640975 4.052446 3.241215 1.401043 3.905104 0.000000 4.050281 4.015889 3.589473 2.717961 4.725284 5.254645 6.708840 2.533662 4.035323 3.896775 3.903128 3.499472 1.398435 4.503512 2.388121 0.000000 4.691490 7.840559 3.547057 5.261924 6.247359 7.218603 6.731014 4.775749 3.119318 4.600139 2.571520 5.923051 5.045262 1.531115 5.010667 5.896722 0.000000 2.680325 2.719223 4.355835 4.848016 5.908948 6.884184 7.860759 3.870393 5.242800 5.800292 4.921743 4.511183 2.443357 4.602716 1.393013 2.776256 5.804516 0.000000 4.544855 2.730288 4.768473 4.098582 6.016548 6.575277 8.048469 3.833110 5.218701 5.215441 4.800638 4.700304 2.442536 5.130608 2.780498 1.390072 6.597682 2.421571 0.000000 4.763019 9.108064 3.019215 3.710381 1.344650 2.210982 1.326605 3.251202 3.752017 3.676753 5.224443 2.511876 4.655705 5.820590 5.234777 5.725555 5.924037 6.613733 7.011690 0.000000 3.982807 1.761941 5.055865 4.968693 6.500817 7.273098 8.535708 4.335468 5.710175 6.018220 5.228680 5.094834 2.800793 5.154062 2.392041 2.388172 6.536279 1.387929 1.388466 7.373011 0.000000 6.541489 10.147762 4.426473 4.020786 2.095155 1.320596 1.363382 4.240497 4.730506 3.957919 6.210732 3.491638 5.690836 7.182068 6.608894 6.393844 7.421764 7.930891 7.747168 2.099753 8.411450 0.000000 4.813551 8.334947 2.038736 3.230982 3.977058 4.659221 4.205348 3.186172 1.089573 2.176940 2.177924 4.137872 4.253238 2.902208 4.891855 5.105253 2.879931 6.103080 6.278553 3.664968 6.688814 4.722361 0.000000 6.055095 7.920736 3.240390 2.060080 4.287996 4.304901 5.015180 3.196276 2.199400 1.089600 2.682750 4.304124 4.080372 4.199160 5.294398 4.167265 4.962236 6.308242 5.383965 4.715753 6.324924 4.728141 2.802410 0.000000 5.706123 8.638371 2.750351 2.085662 2.889457 2.882824 3.234597 2.862089 2.180217 1.093508 3.474334 3.420587 4.245991 4.738914 5.365169 4.763283 5.170332 6.613470 6.127525 3.092321 6.915964 3.049797 2.390846 1.790342 0.000000 4.618533 5.901295 2.806607 2.794673 5.173484 5.769935 6.410585 2.969665 2.147895 2.667319 1.094796 4.511695 2.912971 2.160461 3.679775 3.038804 3.502612 4.386632 3.860448 5.607334 4.443754 6.437866 3.061937 2.633191 3.734465 0.000000 5.654940 7.549179 3.382300 3.741916 5.762468 6.289746 6.421714 4.060511 2.124136 2.868269 1.096345 5.490837 4.451720 2.168527 5.134021 4.754510 2.828808 5.946359 5.620236 5.846957 6.144076 6.625587 2.441090 2.649456 3.689770 1.761130 0.000000 4.074114 6.618315 3.343766 2.682925 2.071417 2.577159 4.244126 2.160321 4.341541 3.876065 5.283125 1.087997 2.737667 5.983910 3.548433 3.344198 6.842026 4.619772 4.459411 3.339351 4.981112 3.816849 5.046652 4.689022 3.980017 4.991277 6.148057 0.000000 2.735501 6.712889 2.686432 3.362335 2.073157 3.277365 3.980585 2.174856 4.047284 4.188800 5.026075 1.087676 2.780919 5.329982 2.997021 3.952063 5.931008 4.243296 4.971063 2.737858 5.070425 4.143352 4.542000 5.189685 4.285190 5.011400 5.994374 1.773021 0.000000 3.053908 5.750794 2.656596 4.191233 5.454549 6.503444 6.620798 3.435644 2.834611 4.143025 2.154147 4.672554 3.175004 1.094309 2.957669 4.018089 2.159767 3.656867 4.572036 5.552167 4.395638 7.073378 3.303671 4.609225 4.951503 2.477760 3.064035 5.423740 4.624528 0.000000 4.767972 6.247322 3.954246 4.997948 6.781777 7.655662 7.787673 4.672800 3.490760 4.680324 2.143354 6.093729 4.379229 1.095066 4.379034 4.793076 2.157634 4.780456 5.172172 6.878828 5.148186 8.167344 3.876108 4.763721 5.588622 2.437988 2.486999 6.768927 6.223456 1.752979 0.000000 4.918608 4.864658 3.835431 2.303038 4.654081 4.914012 6.536458 2.698816 4.013369 3.491109 3.987139 3.648252 2.138936 4.907980 3.368936 1.080760 6.273551 3.856996 2.134629 5.723273 3.365813 6.046267 5.089298 3.579321 4.324062 3.081217 4.668530 3.383435 4.348943 4.624880 5.211777 0.000000 4.383867 8.236698 3.084979 5.041477 5.548877 6.564824 5.846045 4.453137 2.859488 4.349444 2.885924 5.389548 4.978628 2.186124 4.968452 6.006607 1.093822 5.950979 6.855144 5.059176 6.809507 6.658773 2.381284 4.904332 4.727040 3.876481 3.258932 6.389143 5.341429 2.507305 3.077896 6.365598 0.000000 5.736241 8.619581 4.210715 5.663796 6.803193 7.638869 7.070428 5.422668 3.432415 4.775239 2.811419 6.621341 5.802932 2.179351 5.935475 6.526702 1.095250 6.725184 7.262364 6.431930 7.333072 7.733941 3.033843 4.951818 5.295829 3.800310 2.627002 7.525941 6.752111 3.076562 2.543139 6.762666 1.767972 0.000000 4.843957 7.926106 4.350482 6.181680 7.046705 8.106477 7.564957 5.548510 4.135833 5.634901 3.513619 6.631441 5.630390 2.176265 5.337618 6.506052 1.093916 5.963187 7.045295 6.691083 6.780927 8.327652 3.920161 6.016322 6.214295 4.320310 3.804718 7.551009 6.491969 2.519293 2.470457 7.008975 1.763806 1.768858 0.000000 2.782027 2.861586 5.047864 5.824891 6.629709 7.696259 8.511349 4.739381 5.998602 6.706004 5.644819 5.258630 3.419526 5.066945 2.152927 3.857517 6.115137 1.081269 3.402554 7.220256 2.153424 8.694742 6.762086 7.257416 7.487789 5.224018 6.667986 5.427109 4.804106 4.053928 5.191156 4.938259 6.266764 7.097223 6.086452 0.000000 5.626676 2.879793 5.672614 4.694639 6.800039 7.201519 8.818137 4.686364 5.962763 5.792399 5.458363 5.545480 3.419491 5.900371 3.862549 2.152732 7.408127 3.403032 1.082059 7.859413 2.154293 8.396360 7.043041 5.788458 6.715284 4.427672 6.147327 5.183887 5.915099 5.460611 5.821412 2.464666 7.736216 7.983481 7.877562 4.298451 0.000000 4.186335 8.970622 2.844571 4.168782 2.129910 3.236785 2.152730 3.412920 3.736154 4.081586 5.107205 2.831868 4.667693 5.424002 4.982347 5.896597 5.362752 6.351914 7.099714 1.077536 7.273145 3.156474 3.531837 5.152121 3.673218 5.604353 5.791861 3.810783 2.695947 5.084841 6.506288 6.069394 4.423149 5.962280 6.012391 6.829173 8.031639 0.000000 7.608610 11.025092 5.398086 4.753217 3.135590 2.099253 2.154247 5.176276 5.534727 4.602203 6.986297 4.480503 6.611083 8.054988 7.603532 7.190283 8.277495 8.903167 8.544889 3.141260 9.301264 1.078816 5.485820 5.205169 3.618588 7.196001 7.286788 4.671627 5.179362 8.023375 9.013771 6.724766 7.532658 8.494902 9.220693 9.701777 9.112751 4.169439 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3821157 0.1564324 0.1404259 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= 2.38D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.42D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26502583307 -1817.26502583 1 1.811346229326e+03 -8.656607698023e+03 2.837617742841e+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 5.0077 247.59 0.0033 0.000 87 90 -0.13942 88 90 0.39673 88 91 0.11990 89 90 -0.16308 89 91 0.52156 -1817.08099687 2 Singlet-A 5.4659 226.83 0.1497 0.000 87 90 -0.23998 88 91 -0.24232 89 90 0.58438 89 91 0.16797 3 Singlet-A 5.5481 223.47 0.0087 0.000 86 90 -0.27248 87 90 0.49423 88 90 0.32797 88 91 -0.18968 89 90 0.15927 4 Singlet-A 5.6569 219.17 0.0419 0.000 86 91 -0.23410 87 91 0.53002 88 91 0.33586 89 90 0.12984 5 Singlet-A 5.7358 216.16 0.0019 0.000 89 92 0.54385 89 93 0.41852 6 Singlet-A 5.8394 212.32 0.0230 0.000 85 90 0.21090 86 90 0.57014 87 90 0.27310 87 91 0.16883 88 91 -0.11193 7 Singlet-A 5.9279 209.15 0.0643 0.000 85 91 0.14974 86 91 0.53669 87 90 -0.11732 87 91 0.24914 88 90 0.19085 88 91 -0.11276 89 91 -0.23103 8 Singlet-A 5.9966 206.76 0.0069 0.000 87 92 -0.12809 87 93 -0.12626 88 92 0.52135 88 93 0.39535 9 Singlet-A 6.0707 204.23 0.6767 0.000 85 90 0.26271 85 91 -0.10768 86 90 0.14061 86 91 -0.10010 87 90 -0.15470 87 91 -0.24657 88 90 0.32862 88 91 0.20358 89 90 0.12781 89 91 -0.28292 89 93 0.14103 10 Singlet-A 6.1119 202.86 0.2215 0.000 85 91 0.15078 86 91 0.30761 87 90 0.19912 87 91 -0.13540 88 90 -0.19846 88 91 0.37692 89 90 0.20303 89 91 0.15588 89 92 -0.12070 89 93 0.16464 PT48499.600S Wed Sep 8 13:07:59 2021 GINC-CIBELES2-317 PAULAPLA 08-Sep-2021 0 Electronic spectrum propiconazole_RR CONF43 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2650258 RMSD=2.560e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.2000516183 -1.0363681082 2.3691077889 0 0.4334199254 -5.3448008372 -0.7902357716 0 -0.7818999597 1.2107355757 0.3984370183 0 0.3913044302 1.2898425432 -1.5505068552 0 1.659635858 2.6756835682 0.5930626343 0 2.3218701519 3.4255023352 -0.3335907534 0 1.1149784328 4.7523233919 1.0451376337 0 0.3862781744 0.7276877568 -0.2424288741 0 -1.6881401704 1.7122858884 -0.6174042527 0 -0.6996955552 2.2299361221 -1.6517280044 0 -2.6208135149 0.6236818583 -1.1461711566 0 1.6255099649 1.2252328471 0.5317190803 0 0.3984819103 -0.804624501 -0.3389192371 0 -3.3688375736 -0.1524988646 -0.0559048662 0 0.1464780573 -1.6506512627 0.7490392124 0 0.6825981092 -1.4124198354 -1.5659002732 0 -4.2684248264 0.7177884219 0.8259437587 0 0.1526792321 -3.0378032618 0.6215433955 0 0.7012372944 -2.793303759 -1.7243704061 0 0.9397033467 3.4836839005 1.3911325593 0 0.4287423661 -3.5910048182 -0.6210763691 0 1.965119464 4.6568099248 -0.0164401972 0 -2.2450295157 2.5217611497 -0.1464544398 0 -1.0771507107 2.1990670498 -2.6733950523 0 -0.3455190629 3.235988644 -1.4105280254 0 -2.0390560814 -0.07433348 -1.7568348966 0 -3.3370912684 1.1144639024 -1.8155371981 0 2.5245286652 0.8813998518 0.0244898909 0 1.6173870195 0.8356164943 1.5471853289 0 -2.6412477427 -0.6790059832 0.5693271387 0 -3.9743849789 -0.9245358357 -0.542156332 0 0.8846206805 -0.7841659082 -2.4217774797 0 -3.6879931355 1.4393259553 1.4081207533 0 -4.988314594 1.2793521245 0.2209827257 0 -4.8331790445 0.1037199951 1.5334926102 0 -0.0558918423 -3.6671012821 1.4757241845 0 0.91940224 -3.2341457624 -2.688171909 0 0.3294279675 3.1128236101 2.1980463483 0 2.3352568566 5.5125596495 -0.5591513879 Gaussian 16 8-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_RR/water/CONF43 #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_RR CONF43 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 2190.4229057729 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 -0.0507031888 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.380086 0.000000 3.044925 6.772371 0.000000 4.596122 6.678194 2.276192 0.000000 4.515761 8.230753 2.853953 2.850282 0.000000 5.794218 8.982928 3.882582 3.125542 1.363623 0.000000 6.082035 10.285185 4.069301 4.387465 2.193959 2.262285 0.000000 3.205589 6.097330 1.417281 1.423767 2.472685 3.321601 4.287951 0.000000 4.323050 7.371117 1.450778 2.318023 3.687949 4.369879 4.456832 2.326640 0.000000 5.204374 7.707319 2.291005 1.443711 3.286977 3.506668 4.114434 2.328565 1.521450 0.000000 4.579633 6.714002 2.472256 3.111288 5.055481 5.739391 5.983616 3.141682 1.527918 2.554669 0.000000 3.438533 6.806907 2.411140 2.421384 1.452148 2.464724 3.600640 1.543552 3.540901 3.344167 4.605262 0.000000 2.783048 4.562687 2.449219 2.419667 3.817282 4.646872 5.771365 1.535396 3.281217 3.483966 3.436257 2.526644 0.000000 4.086945 6.477376 2.959237 4.295678 5.805628 6.727805 6.736036 3.861401 2.572440 3.917521 1.533192 5.214111 3.833805 0.000000 1.766932 4.012287 3.028588 3.740903 4.585973 5.627766 6.482573 2.587858 4.067227 4.640975 4.052446 3.241215 1.401043 3.905104 0.000000 4.050281 4.015889 3.589473 2.717961 4.725284 5.254645 6.708840 2.533662 4.035323 3.896775 3.903128 3.499472 1.398435 4.503512 2.388121 0.000000 4.691490 7.840559 3.547057 5.261924 6.247359 7.218603 6.731014 4.775749 3.119318 4.600139 2.571520 5.923051 5.045262 1.531115 5.010667 5.896722 0.000000 2.680325 2.719223 4.355835 4.848016 5.908948 6.884184 7.860759 3.870393 5.242800 5.800292 4.921743 4.511183 2.443357 4.602716 1.393013 2.776256 5.804516 0.000000 4.544855 2.730288 4.768473 4.098582 6.016548 6.575277 8.048469 3.833110 5.218701 5.215441 4.800638 4.700304 2.442536 5.130608 2.780498 1.390072 6.597682 2.421571 0.000000 4.763019 9.108064 3.019215 3.710381 1.344650 2.210982 1.326605 3.251202 3.752017 3.676753 5.224443 2.511876 4.655705 5.820590 5.234777 5.725555 5.924037 6.613733 7.011690 0.000000 3.982807 1.761941 5.055865 4.968693 6.500817 7.273098 8.535708 4.335468 5.710175 6.018220 5.228680 5.094834 2.800793 5.154062 2.392041 2.388172 6.536279 1.387929 1.388466 7.373011 0.000000 6.541489 10.147762 4.426473 4.020786 2.095155 1.320596 1.363382 4.240497 4.730506 3.957919 6.210732 3.491638 5.690836 7.182068 6.608894 6.393844 7.421764 7.930891 7.747168 2.099753 8.411450 0.000000 4.813551 8.334947 2.038736 3.230982 3.977058 4.659221 4.205348 3.186172 1.089573 2.176940 2.177924 4.137872 4.253238 2.902208 4.891855 5.105253 2.879931 6.103080 6.278553 3.664968 6.688814 4.722361 0.000000 6.055095 7.920736 3.240390 2.060080 4.287996 4.304901 5.015180 3.196276 2.199400 1.089600 2.682750 4.304124 4.080372 4.199160 5.294398 4.167265 4.962236 6.308242 5.383965 4.715753 6.324924 4.728141 2.802410 0.000000 5.706123 8.638371 2.750351 2.085662 2.889457 2.882824 3.234597 2.862089 2.180217 1.093508 3.474334 3.420587 4.245991 4.738914 5.365169 4.763283 5.170332 6.613470 6.127525 3.092321 6.915964 3.049797 2.390846 1.790342 0.000000 4.618533 5.901295 2.806607 2.794673 5.173484 5.769935 6.410585 2.969665 2.147895 2.667319 1.094796 4.511695 2.912971 2.160461 3.679775 3.038804 3.502612 4.386632 3.860448 5.607334 4.443754 6.437866 3.061937 2.633191 3.734465 0.000000 5.654940 7.549179 3.382300 3.741916 5.762468 6.289746 6.421714 4.060511 2.124136 2.868269 1.096345 5.490837 4.451720 2.168527 5.134021 4.754510 2.828808 5.946359 5.620236 5.846957 6.144076 6.625587 2.441090 2.649456 3.689770 1.761130 0.000000 4.074114 6.618315 3.343766 2.682925 2.071417 2.577159 4.244126 2.160321 4.341541 3.876065 5.283125 1.087997 2.737667 5.983910 3.548433 3.344198 6.842026 4.619772 4.459411 3.339351 4.981112 3.816849 5.046652 4.689022 3.980017 4.991277 6.148057 0.000000 2.735501 6.712889 2.686432 3.362335 2.073157 3.277365 3.980585 2.174856 4.047284 4.188800 5.026075 1.087676 2.780919 5.329982 2.997021 3.952063 5.931008 4.243296 4.971063 2.737858 5.070425 4.143352 4.542000 5.189685 4.285190 5.011400 5.994374 1.773021 0.000000 3.053908 5.750794 2.656596 4.191233 5.454549 6.503444 6.620798 3.435644 2.834611 4.143025 2.154147 4.672554 3.175004 1.094309 2.957669 4.018089 2.159767 3.656867 4.572036 5.552167 4.395638 7.073378 3.303671 4.609225 4.951503 2.477760 3.064035 5.423740 4.624528 0.000000 4.767972 6.247322 3.954246 4.997948 6.781777 7.655662 7.787673 4.672800 3.490760 4.680324 2.143354 6.093729 4.379229 1.095066 4.379034 4.793076 2.157634 4.780456 5.172172 6.878828 5.148186 8.167344 3.876108 4.763721 5.588622 2.437988 2.486999 6.768927 6.223456 1.752979 0.000000 4.918608 4.864658 3.835431 2.303038 4.654081 4.914012 6.536458 2.698816 4.013369 3.491109 3.987139 3.648252 2.138936 4.907980 3.368936 1.080760 6.273551 3.856996 2.134629 5.723273 3.365813 6.046267 5.089298 3.579321 4.324062 3.081217 4.668530 3.383435 4.348943 4.624880 5.211777 0.000000 4.383867 8.236698 3.084979 5.041477 5.548877 6.564824 5.846045 4.453137 2.859488 4.349444 2.885924 5.389548 4.978628 2.186124 4.968452 6.006607 1.093822 5.950979 6.855144 5.059176 6.809507 6.658773 2.381284 4.904332 4.727040 3.876481 3.258932 6.389143 5.341429 2.507305 3.077896 6.365598 0.000000 5.736241 8.619581 4.210715 5.663796 6.803193 7.638869 7.070428 5.422668 3.432415 4.775239 2.811419 6.621341 5.802932 2.179351 5.935475 6.526702 1.095250 6.725184 7.262364 6.431930 7.333072 7.733941 3.033843 4.951818 5.295829 3.800310 2.627002 7.525941 6.752111 3.076562 2.543139 6.762666 1.767972 0.000000 4.843957 7.926106 4.350482 6.181680 7.046705 8.106477 7.564957 5.548510 4.135833 5.634901 3.513619 6.631441 5.630390 2.176265 5.337618 6.506052 1.093916 5.963187 7.045295 6.691083 6.780927 8.327652 3.920161 6.016322 6.214295 4.320310 3.804718 7.551009 6.491969 2.519293 2.470457 7.008975 1.763806 1.768858 0.000000 2.782027 2.861586 5.047864 5.824891 6.629709 7.696259 8.511349 4.739381 5.998602 6.706004 5.644819 5.258630 3.419526 5.066945 2.152927 3.857517 6.115137 1.081269 3.402554 7.220256 2.153424 8.694742 6.762086 7.257416 7.487789 5.224018 6.667986 5.427109 4.804106 4.053928 5.191156 4.938259 6.266764 7.097223 6.086452 0.000000 5.626676 2.879793 5.672614 4.694639 6.800039 7.201519 8.818137 4.686364 5.962763 5.792399 5.458363 5.545480 3.419491 5.900371 3.862549 2.152732 7.408127 3.403032 1.082059 7.859413 2.154293 8.396360 7.043041 5.788458 6.715284 4.427672 6.147327 5.183887 5.915099 5.460611 5.821412 2.464666 7.736216 7.983481 7.877562 4.298451 0.000000 4.186335 8.970622 2.844571 4.168782 2.129910 3.236785 2.152730 3.412920 3.736154 4.081586 5.107205 2.831868 4.667693 5.424002 4.982347 5.896597 5.362752 6.351914 7.099714 1.077536 7.273145 3.156474 3.531837 5.152121 3.673218 5.604353 5.791861 3.810783 2.695947 5.084841 6.506288 6.069394 4.423149 5.962280 6.012391 6.829173 8.031639 0.000000 7.608610 11.025092 5.398086 4.753217 3.135590 2.099253 2.154247 5.176276 5.534727 4.602203 6.986297 4.480503 6.611083 8.054988 7.603532 7.190283 8.277495 8.903167 8.544889 3.141260 9.301264 1.078816 5.485820 5.205169 3.618588 7.196001 7.286788 4.671627 5.179362 8.023375 9.013771 6.724766 7.532658 8.494902 9.220693 9.701777 9.112751 4.169439 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3821157 0.1564324 0.1404259 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= 4.62D-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= 1136 1136 1136 1136 1136 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26955599237 -1817.33498699636 -0.065431003994 -1817.33490410688 0.000082889480 -1817.33545334171 -0.000549234828 -1817.33548713803 -0.000033796322 -1817.33549133794 -0.000004199909 -1817.33549180112 -0.000000463182 -1817.33549183535 -0.000000034232 -1817.33549184027 -0.000000004919 -1817.33549184083 -0.000000000556 -1817.33549184062 0.000000000206 -1817.33549184094 -0.000000000319 -1817.33549184 12 1.811033359190e+03 -8.656723313561e+03 2.837975762508e+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. PT42154.900S Wed Sep 8 13:37:23 2021 GINC-CIBELES2-317 PAULAPLA 08-Sep-2021 0 Single Point propiconazole_RR CONF43 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3354918 RMSD=6.169e-09 Dipole=-0.9580195,-0.7781232,-0.6815823 Quadrupole=4.9451127,-13.5484607,8.603348,-7.0230906,3.8362831,-4.6378031 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.2000516183 -1.0363681082 2.3691077889 0 0.4334199254 -5.3448008372 -0.7902357716 0 -0.7818999597 1.2107355757 0.3984370183 0 0.3913044302 1.2898425432 -1.5505068552 0 1.659635858 2.6756835682 0.5930626343 0 2.3218701519 3.4255023352 -0.3335907534 0 1.1149784328 4.7523233919 1.0451376337 0 0.3862781744 0.7276877568 -0.2424288741 0 -1.6881401704 1.7122858884 -0.6174042527 0 -0.6996955552 2.2299361221 -1.6517280044 0 -2.6208135149 0.6236818583 -1.1461711566 0 1.6255099649 1.2252328471 0.5317190803 0 0.3984819103 -0.804624501 -0.3389192371 0 -3.3688375736 -0.1524988646 -0.0559048662 0 0.1464780573 -1.6506512627 0.7490392124 0 0.6825981092 -1.4124198354 -1.5659002732 0 -4.2684248264 0.7177884219 0.8259437587 0 0.1526792321 -3.0378032618 0.6215433955 0 0.7012372944 -2.793303759 -1.7243704061 0 0.9397033467 3.4836839005 1.3911325593 0 0.4287423661 -3.5910048182 -0.6210763691 0 1.965119464 4.6568099248 -0.0164401972 0 -2.2450295157 2.5217611497 -0.1464544398 0 -1.0771507107 2.1990670498 -2.6733950523 0 -0.3455190629 3.235988644 -1.4105280254 0 -2.0390560814 -0.07433348 -1.7568348966 0 -3.3370912684 1.1144639024 -1.8155371981 0 2.5245286652 0.8813998518 0.0244898909 0 1.6173870195 0.8356164943 1.5471853289 0 -2.6412477427 -0.6790059832 0.5693271387 0 -3.9743849789 -0.9245358357 -0.542156332 0 0.8846206805 -0.7841659082 -2.4217774797 0 -3.6879931355 1.4393259553 1.4081207533 0 -4.988314594 1.2793521245 0.2209827257 0 -4.8331790445 0.1037199951 1.5334926102 0 -0.0558918423 -3.6671012821 1.4757241845 0 0.91940224 -3.2341457624 -2.688171909 0 0.3294279675 3.1128236101 2.1980463483 0 2.3352568566 5.5125596495 -0.5591513879