Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF71 gas EM64L-G16RevC.01 3-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 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-2617230/Gau-22828.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2617230/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF71/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propiconazole_RR CONF71 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 1.7303 1.7234 1.3952 1.4219 1.3932 1.4078 1.3366 1.4347 1.3421 1.3094 1.3073 1.3509 1.5334 1.5288 1.5268 1.5151 1.0971 1.0982 1.0894 1.5233 1.0955 1.0959 1.0897 1.0886 1.3943 1.3919 1.5218 1.0938 1.0923 1.3872 1.3836 1.0806 1.0898 1.0913 1.0914 1.3833 1.0806 1.3837 1.0807 1.0786 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 110.0049 106.6694 121.5191 109.6368 128.6912 102.6389 102.5636 106.6584 108.7464 110.196 109.0778 111.6845 110.3666 102.6714 111.443 108.0364 113.9304 110.689 109.7586 103.3142 111.2585 108.7778 111.3759 113.4203 108.6172 114.0408 109.21 107.8248 110.0203 109.264 106.1624 111.524 109.4852 108.0275 110.2043 109.4838 108.0251 123.2702 119.5783 117.1399 112.1921 109.4143 109.6489 109.7109 109.7298 105.952 122.0594 116.2846 121.6542 122.2771 118.8776 118.8453 111.4677 111.4234 111.3067 107.5333 107.4943 107.4009 119.3567 120.0948 120.5485 118.9642 120.4833 120.5525 110.2077 123.1343 126.6575 119.3743 120.0282 120.5973 114.9503 121.7771 123.2715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13.6124 131.118 -107.7882 6.4933 128.8356 -110.51 -29.8564 -147.1429 90.5934 33.0372 -86.5646 153.8259 -176.3795 -0.5052 95.3602 -142.4068 -24.9984 -79.6595 42.5734 159.9819 0.5331 -179.6846 176.0264 -4.1912 0.3328 -179.2984 -0.3022 179.925 -0.0267 179.5983 -58.8537 179.3282 60.6458 57.103 -64.715 176.6026 -179.8429 58.3391 -60.3433 165.6334 -15.64 47.2756 -133.9978 -74.2456 104.4809 -23.8061 95.715 -141.3867 -144.451 -24.9299 97.9683 91.2899 -149.189 -26.2908 63.0586 -60.4735 -175.4138 178.6616 55.1295 -59.8108 -56.5807 179.8872 64.9469 179.2072 57.2026 -58.5989 -57.7001 -179.7047 64.4938 58.4791 -63.5255 -179.327 0.4048 179.9111 -178.3507 1.1556 -179.7626 0.3227 -0.959 179.1263 179.8759 -59.9885 59.8694 -58.2887 61.8469 -178.2951 57.728 177.8636 -62.2784 179.0102 -0.9944 -0.5232 179.4723 0.1264 -179.8147 -179.9589 0.1001 179.8302 -0.36 -0.1652 179.6446 -179.6375 0.5539 0.3035 -179.5051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2158.8629581305 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= 1.87D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.27D-07 NBFU= 599 Berny optimization. local minimum Step number 25 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00375 0.00412 0.00474 0.00547 0.00565 0.00622 0.00932 0.01106 0.01544 0.02199 0.02254 0.02271 0.02282 0.02301 0.02303 0.02309 0.02590 0.02636 0.03077 0.03481 0.03603 0.03621 0.03988 0.04078 0.04559 0.04792 0.04886 0.04939 0.05158 0.05545 0.05572 0.05633 0.05843 0.06646 0.08246 0.08392 0.08455 0.09233 0.09626 0.10551 0.11124 0.11383 0.12231 0.12269 0.12506 0.14778 0.15815 0.15981 0.15994 0.15999 0.16000 0.16004 0.16014 0.16044 0.16803 0.19707 0.21057 0.21860 0.21959 0.22183 0.22418 0.23528 0.24374 0.24876 0.25026 0.25178 0.26504 0.27364 0.29207 0.30068 0.30249 0.30320 0.30855 0.32454 0.32906 0.33309 0.33946 0.34180 0.34250 0.34421 0.34466 0.34576 0.34658 0.34778 0.34875 0.34913 0.35054 0.35227 0.35904 0.35919 0.36022 0.36205 0.36526 0.38602 0.38933 0.40538 0.41104 0.42032 0.43771 0.45139 0.45990 0.48002 0.48361 0.48451 0.49922 0.53748 0.54495 0.58227 0.65555 0.68958 -5.44780911e-10 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 3.32937 3.31609 2.67301 2.72737 2.69060 2.70364 2.56949 2.73811 2.55662 2.49847 2.49552 2.57751 2.92135 2.89657 2.87857 2.86579 2.07242 2.07327 2.05944 2.89584 2.07178 2.07378 2.05718 2.05697 2.64912 2.64345 2.89191 2.07112 2.06732 2.63310 2.62673 2.04322 2.06568 2.06894 2.06882 2.62485 2.04284 2.62593 2.04463 2.03733 2.03953 1.90369 1.87895 2.12090 1.91082 2.24490 1.78871 1.79259 1.86566 1.90948 1.90818 1.89294 1.95243 1.93358 1.76684 1.91076 1.89544 2.02931 1.92471 1.92714 1.79544 1.92837 1.88451 1.94343 1.98764 1.91986 1.97296 1.89579 1.88645 1.92148 1.91578 1.86810 1.94159 1.90694 1.88083 1.91841 1.90251 1.91307 2.15696 2.07957 2.04651 1.96456 1.90365 1.89956 1.91762 1.92188 1.85308 2.13709 2.02303 2.12307 2.13300 2.06054 2.08962 1.94282 1.94135 1.93941 1.88007 1.87969 1.87755 2.07893 2.09790 2.10635 2.07297 2.10909 2.10113 1.92552 2.13925 2.21834 2.07930 2.09207 2.11181 2.00709 2.12377 2.15228 -0.16207 1.88424 -2.27859 0.47119 2.62302 -1.55482 -0.24736 -2.30454 1.84088 0.53027 -1.54581 2.63713 -3.03815 -0.00944 1.67338 -2.48864 -0.41118 -1.33186 0.78931 2.86677 0.00960 -3.11955 3.02797 -0.10118 0.00659 -3.12482 -0.00514 3.12331 -0.00110 3.13012 -1.00867 -3.12313 1.06292 1.02039 -1.09407 3.09198 -3.11362 1.05511 -1.04202 2.94809 -0.21175 0.88503 -2.27481 -1.22938 1.89396 -0.60034 1.46519 -2.63496 -2.66855 -0.60302 1.58002 1.40396 -2.81369 -0.63065 1.11890 -1.01909 -3.04018 3.10667 0.96868 -1.05241 -0.96705 -3.10504 1.15705 -3.13518 1.01496 -0.99961 -1.01158 3.13855 1.12399 1.04048 -1.09256 -3.10713 -0.00607 3.13793 -3.12974 0.01427 -3.13403 0.01609 -0.00953 3.14058 -3.14151 -1.04469 1.04665 -1.01637 1.08045 -3.11139 1.01874 3.11556 -1.07629 3.13478 -0.00768 -0.00908 3.13165 -0.00033 -3.13905 3.13261 -0.00612 3.14119 -0.00139 0.00046 3.14107 -3.13660 0.00599 0.00213 -3.13846 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 3.32937 3.31610 2.67302 2.72737 2.69059 2.70364 2.56950 2.73810 2.55662 2.49847 2.49552 2.57751 2.92135 2.89657 2.87857 2.86579 2.07243 2.07327 2.05943 2.89584 2.07178 2.07378 2.05718 2.05697 2.64912 2.64345 2.89191 2.07112 2.06732 2.63310 2.62673 2.04322 2.06569 2.06894 2.06882 2.62486 2.04284 2.62593 2.04463 2.03733 2.03953 1.90369 1.87895 2.12090 1.91081 2.24490 1.78871 1.79259 1.86566 1.90949 1.90817 1.89295 1.95243 1.93358 1.76684 1.91076 1.89544 2.02931 1.92470 1.92713 1.79544 1.92837 1.88450 1.94344 1.98765 1.91986 1.97295 1.89580 1.88646 1.92148 1.91577 1.86810 1.94160 1.90693 1.88084 1.91840 1.90252 1.91306 2.15696 2.07957 2.04651 1.96456 1.90365 1.89956 1.91762 1.92188 1.85308 2.13709 2.02303 2.12307 2.13300 2.06054 2.08962 1.94282 1.94135 1.93941 1.88007 1.87969 1.87755 2.07893 2.09790 2.10635 2.07297 2.10908 2.10113 1.92553 2.13925 2.21833 2.07930 2.09207 2.11181 2.00709 2.12377 2.15228 -0.16210 1.88423 -2.27861 0.47121 2.62305 -1.55479 -0.24734 -2.30453 1.84088 0.53026 -1.54582 2.63712 -3.03811 -0.00950 1.67332 -2.48870 -0.41125 -1.33181 0.78935 2.86680 0.00966 -3.11957 3.02793 -0.10131 0.00662 -3.12480 -0.00517 3.12336 -0.00110 3.13013 -1.00870 -3.12315 1.06291 1.02038 -1.09408 3.09199 -3.11362 1.05511 -1.04201 2.94808 -0.21175 0.88503 -2.27481 -1.22939 1.89396 -0.60035 1.46518 -2.63496 -2.66856 -0.60302 1.58002 1.40396 -2.81369 -0.63065 1.11887 -1.01912 -3.04021 3.10665 0.96866 -1.05243 -0.96707 -3.10507 1.15703 -3.13521 1.01493 -0.99963 -1.01161 3.13853 1.12396 1.04046 -1.09259 -3.10715 -0.00607 3.13793 -3.12974 0.01426 -3.13403 0.01608 -0.00953 3.14058 -3.14153 -1.04471 1.04663 -1.01639 1.08043 -3.11141 1.01871 3.11554 -1.07631 3.13478 -0.00768 -0.00908 3.13165 -0.00033 -3.13905 3.13261 -0.00611 3.14119 -0.00139 0.00046 3.14107 -3.13660 0.00599 0.00213 -3.13847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000191 0.000036 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.102557e-10 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 1.7618 1.7548 1.4145 1.4433 1.4238 1.4307 1.3597 1.4489 1.3529 1.3221 1.3206 1.364 1.5459 1.5328 1.5233 1.5165 1.0967 1.0971 1.0898 1.5324 1.0963 1.0974 1.0886 1.0885 1.4019 1.3989 1.5303 1.096 1.094 1.3934 1.39 1.0812 1.0931 1.0948 1.0948 1.389 1.081 1.3896 1.082 1.0781 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 109.0736 107.6559 121.5187 109.4817 128.6235 102.4854 102.7079 106.8942 109.4052 109.3309 108.4577 111.8661 110.7863 101.2327 109.4785 108.6006 116.2706 110.2775 110.4168 102.8714 110.4875 107.9742 111.3504 113.8836 110.0 113.0421 108.621 108.0859 110.0928 109.7659 107.0341 111.2449 109.2593 107.7639 109.917 109.006 109.6108 123.5847 119.1509 117.2566 112.5612 109.0711 108.8369 109.8717 110.1157 106.1738 122.4461 115.911 121.6428 122.2118 118.0601 119.7263 111.3157 111.2313 111.1198 107.7202 107.6981 107.5759 119.1138 120.2009 120.6853 118.7725 120.8417 120.3856 110.3244 122.5698 127.1015 119.1353 119.8669 120.9978 114.9976 121.6832 123.3164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -9.286 107.9592 -130.5536 26.997 150.2882 -89.0844 -14.1724 -132.0403 105.4746 30.382 -88.5682 151.0963 -174.0732 -0.5411 95.8777 -142.5884 -23.5587 -76.3098 45.2241 164.2537 0.5501 -178.7371 173.4898 -5.7974 0.3773 -179.039 -0.2944 178.9524 -0.0629 179.3427 -57.7927 -178.9423 60.901 58.464 -62.6856 177.1577 -178.3971 60.4533 -59.7034 168.9129 -12.1326 50.7083 -130.3372 -70.4385 108.516 -34.3972 83.9492 -150.9721 -152.8966 -34.5502 90.5284 80.4412 -161.2125 -36.1338 64.1081 -58.3897 -174.1895 177.9993 55.5015 -60.2984 -55.408 -177.9058 66.2944 -179.6325 58.1528 -57.2732 -57.9594 179.8259 64.3998 59.6154 -62.5994 -178.0254 -0.3478 179.7903 -179.3207 0.8174 -179.5664 0.9216 -0.5462 179.9419 -179.9953 -59.8561 59.9688 -58.2338 61.9054 -178.2697 58.3693 178.5085 -61.6666 179.6094 -0.4399 -0.5201 179.4305 -0.0189 -179.8545 179.4851 -0.3504 179.977 -0.0797 0.0266 179.9699 -179.714 0.3431 0.1223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0463610428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.324720 0.000000 4.514525 6.632870 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4.096296 5.682044 3.237933 1.401852 6.569278 0.000000 4.047336 4.013460 2.698345 3.586151 4.732274 5.276885 6.719512 2.528866 3.907159 4.040953 4.424914 3.512255 1.398855 4.953589 2.391266 0.000000 8.797541 9.520556 4.377242 6.136622 6.505656 6.024082 7.034938 5.762219 3.905126 5.128512 2.547489 6.637909 6.410443 1.530335 7.752714 5.939984 0.000000 2.681596 2.717009 4.832845 4.363208 5.900862 6.874648 7.867325 3.866778 5.832561 5.284296 6.658400 4.506229 2.440528 7.496437 1.393375 2.774135 8.540304 0.000000 4.542220 2.727435 4.080709 4.768389 6.019699 6.588389 8.057259 3.828217 5.236641 5.242886 5.612712 4.707730 2.441690 6.113459 2.782720 1.390004 6.917392 2.418342 0.000000 4.768341 9.115406 3.712258 3.010509 1.352905 2.214993 1.320574 3.258126 3.614304 3.659164 5.040359 2.525274 4.665102 5.577373 5.243418 5.734806 7.075755 6.622964 7.020886 0.000000 3.986266 1.754802 4.957423 5.066020 6.502542 7.277205 8.548055 4.336672 6.054380 5.755117 6.614800 5.100056 2.804729 7.287010 2.398789 2.392169 8.160473 1.389013 1.389584 7.387509 0.000000 6.533119 10.147840 4.064822 4.455909 2.091454 1.322135 1.363957 4.263259 3.943189 4.696374 4.998717 3.484022 5.707826 4.954510 6.613262 6.415892 6.374369 7.931199 7.762784 2.096844 8.422600 0.000000 5.662742 8.628197 2.072545 2.732140 2.755674 2.803971 3.135772 2.812378 1.096680 2.163557 2.159368 3.314176 4.213628 2.764711 5.335500 4.740617 4.198515 6.590952 6.113500 2.958891 6.906171 2.985338 0.000000 4.489111 6.922728 2.756823 2.085515 4.579774 5.300262 5.485528 2.806106 2.177368 1.097126 2.707934 4.221587 3.309274 4.179520 4.027021 3.855396 5.145952 5.013952 4.879030 4.719230 5.366037 5.749444 3.065209 0.000000 4.844822 8.374839 3.241417 2.048631 3.945000 4.672649 4.179289 3.195729 2.202793 1.089806 3.132789 4.128235 4.269663 4.481817 4.924222 5.114291 5.614868 6.142289 6.298926 3.608962 6.728147 4.736586 2.427447 1.791435 0.000000 6.351923 7.437638 2.638420 3.836187 5.241179 5.367103 6.168220 3.705766 2.136243 2.791649 1.096338 5.006144 4.173420 2.169002 5.361928 3.945013 2.782873 6.163587 4.968201 5.743782 5.982702 5.908416 3.054284 2.490821 3.511496 0.000000 7.056319 9.025172 3.351446 4.129343 5.209337 5.210496 5.476362 4.377965 2.130110 2.819573 1.097395 5.439774 5.294858 2.165631 6.435537 5.395060 2.791191 7.442622 6.554878 5.364786 7.480815 5.348692 2.509781 2.918720 3.004554 1.763836 0.000000 2.708848 6.694215 3.354762 2.684810 2.079681 3.261384 3.996630 2.172901 4.167555 4.007938 5.590631 1.088613 2.776635 6.186793 2.978956 3.953697 7.664112 4.224040 4.965909 2.771091 5.061400 4.138675 4.189693 4.679428 4.539284 5.844976 6.286244 0.000000 4.070341 6.626390 2.668752 3.344806 2.060743 2.534704 4.229033 2.161179 3.830289 4.293313 5.010300 1.088504 2.756745 5.203044 3.557729 3.371307 6.638841 4.626905 4.481044 3.345779 4.998977 3.782089 3.857225 4.931793 5.033525 5.288989 5.893286 1.779138 0.000000 7.821144 9.609618 3.356940 5.016986 4.704220 4.067223 4.976740 4.670736 2.768692 4.215237 2.155690 5.180520 5.734740 1.095989 7.076313 5.659332 2.164105 8.119397 6.904228 5.188073 8.030729 4.253472 2.537957 4.690454 4.577186 3.066928 2.503968 6.225915 5.259843 0.000000 7.180115 8.141010 2.627957 4.764106 4.712370 4.235364 5.701213 4.031400 2.757469 4.185938 2.151192 4.700786 4.710373 1.093981 6.108389 4.296988 2.165701 6.962115 5.423126 5.552870 6.658255 4.908469 3.054594 4.433279 4.913118 2.515697 3.060845 5.759190 4.550134 1.750984 0.000000 4.908451 4.869890 2.269232 3.815853 4.655350 4.940151 6.535554 2.681875 3.473659 3.988312 3.747312 3.656127 2.132783 4.040277 3.367678 1.081223 4.973321 3.855331 2.142804 5.719037 3.374368 6.066005 4.289882 3.867601 5.071751 3.307760 4.790974 4.348147 3.407013 4.788833 3.303347 0.000000 9.561037 10.108599 5.033580 6.957483 6.969527 6.300964 7.468519 6.446754 4.716095 6.050750 3.500024 7.157650 7.094779 2.180135 8.472450 6.543056 1.093113 9.237562 7.486034 7.615162 8.788192 6.647217 4.872859 6.145176 6.547252 3.788691 3.793025 8.221169 7.024637 2.507053 2.510598 5.511363 0.000000 9.280292 10.286519 4.994302 6.472226 6.977022 6.532839 7.222697 6.322049 4.228845 5.304727 2.813824 7.236078 7.068327 2.180387 8.363530 6.724170 1.094838 9.203356 7.727101 7.360763 8.907672 6.692342 4.436436 5.309177 5.599918 3.139437 2.611495 8.231962 7.365587 2.529861 3.081675 5.825106 1.766945 0.000000 8.744989 8.919231 4.533959 6.279504 6.983616 6.639810 7.745143 5.863524 4.223822 5.284729 2.812979 6.899079 6.260697 2.178941 7.557438 5.617075 1.094773 8.193772 6.427471 7.626075 7.683981 7.130459 4.755271 5.085452 5.883657 2.602021 3.156868 7.883439 6.872921 3.080162 2.529263 4.670838 1.766643 1.766657 0.000000 2.784096 2.859377 5.810761 5.057043 6.617597 7.678490 8.516326 4.735929 6.742196 6.047001 7.623293 5.249190 3.416138 8.524922 2.150701 3.855149 9.578823 1.081023 3.399094 7.228870 2.151865 8.688787 7.465602 5.768232 6.808041 7.132331 8.352212 4.779603 5.428986 9.125089 8.019676 4.936331 10.298127 10.208991 9.228052 0.000000 5.623874 2.871659 4.680772 5.673590 6.808843 7.223374 8.830370 4.684031 5.814595 5.987640 5.950042 5.557580 3.420633 6.271388 3.864690 2.155185 6.877107 3.397880 1.081972 7.871403 2.150021 8.418877 6.711038 5.563937 7.062528 5.225530 6.912272 5.914241 5.210116 7.137017 5.525946 2.480855 7.357176 7.742144 6.275083 4.292234 0.000000 4.196941 8.971895 4.135637 2.790327 2.136129 3.239446 2.150323 3.395439 3.985608 3.595830 5.458095 2.848341 4.659133 6.227162 4.983641 5.884829 7.699962 6.357353 7.092417 1.078108 7.278399 3.155121 3.517557 4.582849 3.413350 6.049095 5.707271 2.749702 3.831557 5.943990 6.249409 6.038623 8.339755 7.932529 8.168039 6.839708 8.024606 0.000000 7.601518 11.027892 4.812454 5.440183 3.131993 2.100427 2.154606 5.206404 4.609167 5.523102 5.432034 4.471418 6.634287 5.134097 7.611476 7.220149 6.425688 8.905858 8.566993 3.137937 9.316215 1.079272 3.595904 6.552371 5.523178 6.413177 5.713056 5.169702 4.629575 4.270007 5.138900 6.755750 6.550799 6.698783 7.287927 9.696628 9.143127 4.167987 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3414498 0.1529722 0.1195764 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= 615 615 615 615 615 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 2138.7349817845 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 -0.0460409425 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2139.6133352195 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 -0.0461305229 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2140.7355786664 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 -0.0463687506 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2140.2327276777 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 -0.0463305345 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2140.2945510724 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 -0.0463417435 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2140.9331508651 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 -0.0465092457 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2140.9113541193 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 -0.0465244059 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2139.4238492704 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 -0.0463544839 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2140.3205394985 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 -0.0466902882 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2140.5477940382 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 -0.0467502493 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.3186978016 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 -0.0469295865 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2138.7092314303 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 -0.0463133386 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.4006225827 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 -0.0470635692 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.3265114297 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 -0.0469844144 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2140.1682754475 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 -0.0466891086 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.4076120400 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 -0.0469364300 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2140.8546831103 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 -0.0468554274 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.0527601773 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 -0.0468949702 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.2002380981 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 -0.0469276406 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.0631459212 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 -0.0468989127 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.3031387242 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 -0.0469370405 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.3322264234 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 -0.0469401823 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.3063840649 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 -0.0469317833 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.3419187772 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 -0.0469379293 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= 1.94D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.92D-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= 615 615 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.69073990430 -1816.88983575977 -0.199095855469 -1817.19958285989 -0.309747100119 -1817.22196987729 -0.022387017399 -1817.23889399965 -0.016924122365 -1817.23963786931 -0.000743869655 -1817.23972860574 -0.000090736430 -1817.23973965976 -0.000011054024 -1817.23974022339 -0.000000563626 -1817.23974032466 -0.000000101278 -1817.23974033015 -0.000000005482 -1817.23974033177 -0.000000001620 -1817.23974033202 -0.000000000249 -1817.23974033205 -0.000000000034 -1817.23974033215 -0.000000000100 -1817.23974033203 0.000000000116 -1817.23974033 16 1.812070820645e+03 -8.593968187963e+03 2.805841029899e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. 8.62866587e-01 9.44157442e-01 4.55295415e-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 0.010654706 0.006207888 -0.008747281 0.000781476 -0.014605927 -0.001207220 -0.005204888 -0.001253066 0.014218125 0.009094739 0.007615977 -0.010020994 0.004875840 -0.009817411 -0.005706451 -0.006994715 -0.005554953 0.017175236 0.000996498 0.014818436 -0.004433031 0.007829834 -0.008116208 0.005317936 -0.008183804 0.005298082 -0.005130528 -0.009213488 0.002465770 -0.007765475 -0.001644261 -0.001060345 -0.001553599 0.005862412 -0.005937262 0.001981279 -0.000729908 -0.000633161 0.001096808 0.000535774 0.000856050 0.002341345 -0.002676494 -0.002972823 0.002734494 -0.003924020 0.001111789 0.003962755 -0.003002738 -0.001154458 0.000899041 0.003165338 -0.002688246 -0.003286279 -0.003742413 -0.001738470 0.003549873 0.007698448 -0.003455584 -0.015043023 -0.000187313 0.006353921 0.000270537 -0.005859504 0.014277341 0.009652884 0.001224067 -0.000040200 0.000565533 0.000836731 -0.001261618 0.000738678 0.000926468 0.000612838 -0.000043748 0.001200093 -0.000821738 0.000387247 -0.000750650 0.000984314 -0.001245332 -0.000803403 0.000269833 -0.001592313 -0.001878762 -0.000147134 0.000165693 0.000082209 0.001812269 0.000092696 0.001969141 -0.000505902 0.000414312 -0.000291059 0.002021893 -0.000177339 -0.001050462 0.000263340 0.002125032 -0.001249578 0.001038589 -0.001746546 0.000448910 -0.002288513 -0.000523635 0.000375792 -0.000225009 -0.000340190 -0.000416458 -0.001043552 0.000380854 -0.000561325 -0.001016786 0.000009068 -0.000193232 0.000330040 0.000483558 0.017175236 0.005101179 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.24501285160 -1817.24501691617 -0.000004064573 -1817.24501691492 0.000000001252 -1817.24501696560 -0.000000050677 -1817.24501696823 -0.000000002632 -1817.24501696914 -0.000000000917 -1817.24501696924 -0.000000000099 -1817.24501696927 -0.000000000031 -1817.24501696923 0.000000000046 -1817.24501697 9 1.811392416389e+03 -8.558500639325e+03 2.788568225119e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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) PT279278.600S Fri Sep 3 10:11:14 2021 3.41653748e-01 8.88484963e-01 4.16404565e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.245017 5.467E-9 1.889E-6 8.4786125,-10.1015491,1.6229366,-2.4102791,0.1740566,-3.2715732 C01 [X(C15H17Cl2N3O2)] -0.7750979 -0.6177001 -0.3117619 0.000000674 0.000000243 0.000000173 -0.000000747 -0.000000670 -0.000001066 -0.000001941 -0.000002831 0.000002075 0.000001544 -0.000002852 0.000004640 0.000007676 -0.000006207 0.000004659 -0.000004172 0.000001466 0.000001336 0.000002111 0.000000728 -0.000001320 0.000001612 0.000005651 -0.000006377 -0.000001433 -0.000002157 0.000000839 -0.000000683 0.000002197 -0.000002291 0.000001439 0.000000615 0.000000657 -0.000003816 -0.000000143 0.000000830 -0.000001090 -0.000000528 0.000001211 0.000000374 -0.000000291 -0.000000285 0.000000544 0.000000584 -0.000000777 -0.000000203 0.000001189 -0.000001034 0.000000140 0.000000739 -0.000001063 -0.000000305 0.000000179 -0.000000328 -0.000000646 -0.000000417 -0.000000423 -0.000005471 0.000001278 -0.000003916 -0.000000805 -0.000000990 -0.000000354 0.000001194 -0.000001576 0.000003673 0.000000816 0.000001610 0.000000228 0.000000402 0.000000041 -0.000001046 0.000001296 0.000000109 0.000000602 0.000000250 0.000000269 -0.000000926 -0.000000028 0.000000837 -0.000000298 0.000001020 -0.000001241 0.000000435 0.000000921 -0.000000481 0.000000694 0.000000183 0.000000476 -0.000000025 -0.000000279 0.000000184 -0.000000383 -0.000000999 0.000000203 -0.000000152 -0.000000402 0.000000121 -0.000000369 -0.000000078 0.000000828 -0.000000651 -0.000000402 0.000000244 -0.000001063 -0.000000201 -0.000000067 -0.000000263 -0.000001147 -0.000000017 -0.000000882 0.000002366 0.000001216 0.000002116 0.000000286 -0.000000540 0.000001126 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-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF71 gas 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 CONF71 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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/gas/CONF71/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 1.7618 1.7548 1.4145 1.4433 1.4238 1.4307 1.3597 1.4489 1.3529 1.3221 1.3206 1.364 1.5459 1.5328 1.5233 1.5165 1.0967 1.0971 1.0898 1.5324 1.0963 1.0974 1.0886 1.0885 1.4019 1.3989 1.5303 1.096 1.094 1.3934 1.39 1.0812 1.0931 1.0948 1.0948 1.389 1.081 1.3896 1.082 1.0781 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 109.0736 107.6559 121.5187 109.4817 128.6235 102.4854 102.7079 106.8942 109.4052 109.3309 108.4577 111.8661 110.7863 101.2327 109.4785 108.6006 116.2706 110.2775 110.4168 102.8714 110.4875 107.9742 111.3504 113.8836 110.0 113.0421 108.621 108.0859 110.0928 109.7659 107.0341 111.2449 109.2593 107.7639 109.917 109.006 109.6108 123.5847 119.1509 117.2566 112.5612 109.0711 108.8369 109.8717 110.1157 106.1738 122.4461 115.911 121.6428 122.2118 118.0601 119.7263 111.3157 111.2313 111.1198 107.7202 107.6981 107.5759 119.1138 120.2009 120.6853 118.7725 120.8417 120.3856 110.3244 122.5698 127.1015 119.1353 119.8669 120.9978 114.9976 121.6832 123.3164 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -9.286 107.9592 -130.5536 26.997 150.2882 -89.0844 -14.1724 -132.0403 105.4746 30.382 -88.5682 151.0963 -174.0732 -0.5411 95.8777 -142.5884 -23.5587 -76.3098 45.2241 164.2537 0.5501 -178.7371 173.4898 -5.7974 0.3773 -179.039 -0.2944 178.9524 -0.0629 179.3427 -57.7927 -178.9423 60.901 58.464 -62.6856 177.1577 -178.3971 60.4533 -59.7034 168.9129 -12.1326 50.7083 -130.3372 -70.4385 108.516 -34.3972 83.9492 -150.9721 -152.8966 -34.5502 90.5284 80.4412 -161.2125 -36.1338 64.1081 -58.3897 -174.1895 177.9993 55.5015 -60.2984 -55.408 -177.9058 66.2944 -179.6325 58.1528 -57.2732 -57.9594 179.8259 64.3998 59.6154 -62.5994 -178.0254 -0.3478 179.7903 -179.3207 0.8174 -179.5664 0.9216 -0.5462 179.9419 -179.9953 -59.8561 59.9688 -58.2338 61.9054 -178.2697 58.3693 178.5085 -61.6666 179.6094 -0.4399 -0.5201 179.4305 -0.0189 -179.8545 179.4851 -0.3504 179.977 -0.0797 0.0266 179.9699 -179.714 0.3431 0.1223 -179.8206 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00223 0.00277 0.00321 0.00353 0.00410 0.00560 0.00661 0.00802 0.00850 0.01305 0.01741 0.01782 0.02099 0.02305 0.02414 0.02493 0.02713 0.03036 0.03308 0.03545 0.03674 0.03757 0.03763 0.03853 0.03939 0.04277 0.04390 0.04572 0.04581 0.04725 0.05105 0.05214 0.05790 0.05924 0.07005 0.07237 0.07294 0.07444 0.08232 0.09053 0.09397 0.09976 0.10123 0.10354 0.10781 0.11316 0.11563 0.11609 0.11802 0.12142 0.12145 0.12264 0.13481 0.13752 0.15226 0.15890 0.15985 0.16120 0.17400 0.18108 0.18400 0.19361 0.20142 0.20766 0.21413 0.21858 0.22035 0.23346 0.23760 0.24626 0.25126 0.25620 0.25831 0.26351 0.27953 0.28734 0.29330 0.30161 0.30533 0.31235 0.32115 0.32249 0.32558 0.32757 0.32868 0.33111 0.33328 0.33529 0.33666 0.34137 0.34316 0.34420 0.34936 0.35191 0.36108 0.36343 0.36484 0.36757 0.37050 0.37244 0.38377 0.39456 0.41199 0.42795 0.45203 0.45755 0.46356 0.50349 0.50843 0.53267 0.60035 Angle between quadratic step and forces= 66.96 degrees. 1 2 0.00004257 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 3.32937 3.31609 2.67301 2.72737 2.69060 2.70364 2.56949 2.73811 2.55662 2.49847 2.49552 2.57751 2.92135 2.89657 2.87857 2.86579 2.07242 2.07327 2.05944 2.89584 2.07178 2.07378 2.05718 2.05697 2.64912 2.64345 2.89191 2.07112 2.06732 2.63310 2.62673 2.04322 2.06568 2.06894 2.06882 2.62485 2.04284 2.62593 2.04463 2.03733 2.03953 1.90369 1.87895 2.12090 1.91082 2.24490 1.78871 1.79259 1.86566 1.90948 1.90818 1.89294 1.95243 1.93358 1.76684 1.91076 1.89544 2.02931 1.92471 1.92714 1.79544 1.92837 1.88451 1.94343 1.98764 1.91986 1.97296 1.89579 1.88645 1.92148 1.91578 1.86810 1.94159 1.90694 1.88083 1.91841 1.90251 1.91307 2.15696 2.07957 2.04651 1.96456 1.90365 1.89956 1.91762 1.92188 1.85308 2.13709 2.02303 2.12307 2.13300 2.06054 2.08962 1.94282 1.94135 1.93941 1.88007 1.87969 1.87755 2.07893 2.09790 2.10635 2.07297 2.10909 2.10113 1.92552 2.13925 2.21834 2.07930 2.09207 2.11181 2.00709 2.12377 2.15228 -0.16207 1.88424 -2.27859 0.47119 2.62302 -1.55482 -0.24736 -2.30454 1.84088 0.53027 -1.54581 2.63713 -3.03815 -0.00944 1.67338 -2.48864 -0.41118 -1.33186 0.78931 2.86677 0.00960 -3.11955 3.02797 -0.10118 0.00659 -3.12482 -0.00514 3.12331 -0.00110 3.13012 -1.00867 -3.12313 1.06292 1.02039 -1.09407 3.09198 -3.11362 1.05511 -1.04202 2.94809 -0.21175 0.88503 -2.27481 -1.22938 1.89396 -0.60034 1.46519 -2.63496 -2.66855 -0.60302 1.58002 1.40396 -2.81369 -0.63065 1.11890 -1.01909 -3.04018 3.10667 0.96868 -1.05241 -0.96705 -3.10504 1.15705 -3.13518 1.01496 -0.99961 -1.01158 3.13855 1.12399 1.04048 -1.09256 -3.10713 -0.00607 3.13793 -3.12974 0.01427 -3.13403 0.01609 -0.00953 3.14058 -3.14151 -1.04469 1.04665 -1.01637 1.08045 -3.11139 1.01874 3.11556 -1.07629 3.13478 -0.00768 -0.00908 3.13165 -0.00033 -3.13905 3.13261 -0.00612 3.14119 -0.00139 0.00046 3.14107 -3.13660 0.00599 0.00213 -3.13846 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00001 -0.00002 -0.00001 0.00008 -0.00004 -0.00006 -0.00007 -0.00008 0.00008 0.00007 0.00006 0.00004 -0.00004 -0.00009 -0.00017 0.00002 0.00002 -0.00002 0.00006 -0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 -0.00003 0.00001 0.00001 -0.00001 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 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00008 -0.00004 -0.00006 -0.00007 -0.00008 0.00008 0.00007 0.00006 0.00004 -0.00004 -0.00009 -0.00017 0.00002 0.00002 -0.00002 0.00006 -0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 3.32937 3.31610 2.67302 2.72737 2.69057 2.70365 2.56951 2.73810 2.55663 2.49847 2.49552 2.57751 2.92135 2.89658 2.87858 2.86579 2.07243 2.07327 2.05943 2.89584 2.07178 2.07378 2.05718 2.05698 2.64912 2.64345 2.89191 2.07112 2.06732 2.63310 2.62673 2.04322 2.06569 2.06895 2.06882 2.62486 2.04284 2.62593 2.04463 2.03733 2.03953 1.90369 1.87896 2.12090 1.91081 2.24490 1.78871 1.79259 1.86566 1.90948 1.90817 1.89296 1.95244 1.93358 1.76685 1.91075 1.89544 2.02932 1.92469 1.92713 1.79544 1.92837 1.88450 1.94344 1.98765 1.91987 1.97295 1.89580 1.88646 1.92148 1.91577 1.86810 1.94160 1.90693 1.88084 1.91840 1.90252 1.91306 2.15696 2.07957 2.04652 1.96456 1.90365 1.89956 1.91762 1.92188 1.85308 2.13709 2.02303 2.12306 2.13300 2.06054 2.08962 1.94282 1.94135 1.93941 1.88007 1.87969 1.87755 2.07893 2.09790 2.10635 2.07297 2.10908 2.10113 1.92553 2.13925 2.21833 2.07930 2.09207 2.11181 2.00709 2.12377 2.15228 -0.16208 1.88425 -2.27860 0.47119 2.62304 -1.55480 -0.24735 -2.30454 1.84088 0.53026 -1.54582 2.63711 -3.03807 -0.00948 1.67332 -2.48871 -0.41126 -1.33178 0.78938 2.86683 0.00964 -3.11959 3.02788 -0.10135 0.00661 -3.12480 -0.00516 3.12337 -0.00110 3.13013 -1.00869 -3.12315 1.06292 1.02038 -1.09407 3.09199 -3.11361 1.05511 -1.04200 2.94808 -0.21175 0.88502 -2.27481 -1.22940 1.89396 -0.60034 1.46519 -2.63494 -2.66855 -0.60302 1.58003 1.40397 -2.81369 -0.63064 1.11886 -1.01913 -3.04022 3.10665 0.96866 -1.05244 -0.96709 -3.10508 1.15702 -3.13521 1.01493 -0.99963 -1.01161 3.13852 1.12396 1.04045 -1.09260 -3.10716 -0.00606 3.13794 -3.12973 0.01427 -3.13403 0.01608 -0.00953 3.14058 -3.14154 -1.04472 1.04662 -1.01641 1.08042 -3.11143 1.01870 3.11553 -1.07632 3.13477 -0.00768 -0.00908 3.13165 -0.00033 -3.13905 3.13260 -0.00611 3.14119 -0.00139 0.00046 3.14107 -3.13660 0.00599 0.00213 -3.13846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000248 0.000043 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.894017e-10 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 1.7618 1.7548 1.4145 1.4433 1.4238 1.4307 1.3597 1.4489 1.3529 1.3221 1.3206 1.364 1.5459 1.5328 1.5233 1.5165 1.0967 1.0971 1.0898 1.5324 1.0963 1.0974 1.0886 1.0885 1.4019 1.3989 1.5303 1.096 1.094 1.3934 1.39 1.0812 1.0931 1.0948 1.0948 1.389 1.081 1.3896 1.082 1.0781 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 109.0736 107.6559 121.5187 109.4817 128.6235 102.4854 102.7079 106.8942 109.4052 109.3309 108.4577 111.8661 110.7863 101.2327 109.4785 108.6006 116.2706 110.2775 110.4168 102.8714 110.4875 107.9742 111.3504 113.8836 110.0 113.0421 108.621 108.0859 110.0928 109.7659 107.0341 111.2449 109.2593 107.7639 109.917 109.006 109.6108 123.5847 119.1509 117.2566 112.5612 109.0711 108.8369 109.8717 110.1157 106.1738 122.4461 115.911 121.6428 122.2118 118.0601 119.7263 111.3157 111.2313 111.1198 107.7202 107.6981 107.5759 119.1138 120.2009 120.6853 118.7725 120.8417 120.3856 110.3244 122.5698 127.1015 119.1353 119.8669 120.9978 114.9976 121.6832 123.3164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -9.286 107.9592 -130.5536 26.997 150.2882 -89.0844 -14.1724 -132.0403 105.4746 30.382 -88.5682 151.0963 -174.0732 -0.5411 95.8777 -142.5884 -23.5587 -76.3098 45.2241 164.2537 0.5501 -178.7371 173.4898 -5.7974 0.3773 -179.039 -0.2944 178.9524 -0.0629 179.3427 -57.7927 -178.9423 60.901 58.464 -62.6856 177.1577 -178.3971 60.4533 -59.7034 168.9129 -12.1326 50.7083 -130.3372 -70.4385 108.516 -34.3972 83.9492 -150.9721 -152.8966 -34.5502 90.5284 80.4412 -161.2125 -36.1338 64.1081 -58.3897 -174.1895 177.9993 55.5015 -60.2984 -55.408 -177.9058 66.2944 -179.6325 58.1528 -57.2732 -57.9594 179.8259 64.3998 59.6154 -62.5994 -178.0254 -0.3478 179.7903 -179.3207 0.8174 -179.5664 0.9216 -0.5462 179.9419 -179.9953 -59.8561 59.9688 -58.2338 61.9054 -178.2697 58.3693 178.5085 -61.6666 179.6094 -0.4399 -0.5201 179.4305 -0.0189 -179.8545 179.4851 -0.3504 179.977 -0.0797 0.0266 179.9699 -179.714 0.3431 0.1223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2141.3419187772 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 -0.0469379293 0.000000 5.379343 0.000000 4.584352 6.660497 0.000000 3.049767 6.777458 2.280036 0.000000 4.498648 8.223590 2.852950 2.845869 0.000000 5.773211 8.975145 3.169912 3.906066 1.359718 0.000000 6.085751 10.289094 4.405433 4.080645 2.194394 2.265509 0.000000 3.201877 6.091434 1.414498 1.423804 2.472364 3.340620 4.301119 0.000000 5.224556 7.742143 1.443263 2.310461 3.231727 3.492606 4.068928 2.327672 0.000000 4.343250 7.419559 2.293440 1.430704 3.610184 4.336097 4.388876 2.304301 1.523272 0.000000 6.479736 8.174336 2.417125 3.672551 4.627257 4.610451 5.291120 3.600706 1.516513 2.581683 0.000000 3.424254 6.802842 2.417369 2.410559 1.448945 2.451158 3.602402 1.545909 3.312387 3.492221 4.682402 0.000000 2.778373 4.559497 2.405347 2.449964 3.818917 4.659860 5.782463 1.532801 3.499567 3.288652 4.441936 2.533999 0.000000 7.497086 8.798525 2.985226 4.797159 4.975422 4.539982 5.603948 4.376463 2.543088 3.935908 1.532411 5.152117 5.210162 0.000000 1.761825 4.012127 3.730107 3.035250 4.579025 5.623163 6.490380 2.586876 4.668692 4.096296 5.682044 3.237933 1.401852 6.569278 0.000000 4.047336 4.013460 2.698345 3.586151 4.732274 5.276885 6.719512 2.528866 3.907159 4.040953 4.424914 3.512255 1.398855 4.953589 2.391266 0.000000 8.797541 9.520556 4.377242 6.136622 6.505656 6.024082 7.034938 5.762219 3.905126 5.128512 2.547489 6.637909 6.410443 1.530335 7.752714 5.939984 0.000000 2.681596 2.717009 4.832845 4.363208 5.900862 6.874648 7.867325 3.866778 5.832561 5.284296 6.658400 4.506229 2.440528 7.496437 1.393375 2.774135 8.540304 0.000000 4.542220 2.727435 4.080709 4.768389 6.019699 6.588389 8.057259 3.828217 5.236641 5.242886 5.612712 4.707730 2.441690 6.113459 2.782720 1.390004 6.917392 2.418342 0.000000 4.768341 9.115406 3.712258 3.010509 1.352905 2.214993 1.320574 3.258126 3.614304 3.659164 5.040359 2.525274 4.665102 5.577373 5.243418 5.734806 7.075755 6.622964 7.020886 0.000000 3.986266 1.754802 4.957423 5.066020 6.502542 7.277205 8.548055 4.336672 6.054380 5.755117 6.614800 5.100056 2.804729 7.287010 2.398789 2.392169 8.160473 1.389013 1.389584 7.387509 0.000000 6.533119 10.147840 4.064822 4.455909 2.091454 1.322135 1.363957 4.263259 3.943189 4.696374 4.998717 3.484022 5.707826 4.954510 6.613262 6.415892 6.374369 7.931199 7.762784 2.096844 8.422600 0.000000 5.662742 8.628197 2.072545 2.732140 2.755674 2.803971 3.135772 2.812378 1.096680 2.163557 2.159368 3.314176 4.213628 2.764711 5.335500 4.740617 4.198515 6.590952 6.113500 2.958891 6.906171 2.985338 0.000000 4.489111 6.922728 2.756823 2.085515 4.579774 5.300262 5.485528 2.806106 2.177368 1.097126 2.707934 4.221587 3.309274 4.179520 4.027021 3.855396 5.145952 5.013952 4.879030 4.719230 5.366037 5.749444 3.065209 0.000000 4.844822 8.374839 3.241417 2.048631 3.945000 4.672649 4.179289 3.195729 2.202793 1.089806 3.132789 4.128235 4.269663 4.481817 4.924222 5.114291 5.614868 6.142289 6.298926 3.608962 6.728147 4.736586 2.427447 1.791435 0.000000 6.351923 7.437638 2.638420 3.836187 5.241179 5.367103 6.168220 3.705766 2.136243 2.791649 1.096338 5.006144 4.173420 2.169002 5.361928 3.945013 2.782873 6.163587 4.968201 5.743782 5.982702 5.908416 3.054284 2.490821 3.511496 0.000000 7.056319 9.025172 3.351446 4.129343 5.209337 5.210496 5.476362 4.377965 2.130110 2.819573 1.097395 5.439774 5.294858 2.165631 6.435537 5.395060 2.791191 7.442622 6.554878 5.364786 7.480815 5.348692 2.509781 2.918720 3.004554 1.763836 0.000000 2.708848 6.694215 3.354762 2.684810 2.079681 3.261384 3.996630 2.172901 4.167555 4.007938 5.590631 1.088613 2.776635 6.186793 2.978956 3.953697 7.664112 4.224040 4.965909 2.771091 5.061400 4.138675 4.189693 4.679428 4.539284 5.844976 6.286244 0.000000 4.070341 6.626390 2.668752 3.344806 2.060743 2.534704 4.229033 2.161179 3.830289 4.293313 5.010300 1.088504 2.756745 5.203044 3.557729 3.371307 6.638841 4.626905 4.481044 3.345779 4.998977 3.782089 3.857225 4.931793 5.033525 5.288989 5.893286 1.779138 0.000000 7.821144 9.609618 3.356940 5.016986 4.704220 4.067223 4.976740 4.670736 2.768692 4.215237 2.155690 5.180520 5.734740 1.095989 7.076313 5.659332 2.164105 8.119397 6.904228 5.188073 8.030729 4.253472 2.537957 4.690454 4.577186 3.066928 2.503968 6.225915 5.259843 0.000000 7.180115 8.141010 2.627957 4.764106 4.712370 4.235364 5.701213 4.031400 2.757469 4.185938 2.151192 4.700786 4.710373 1.093981 6.108389 4.296988 2.165701 6.962115 5.423126 5.552870 6.658255 4.908469 3.054594 4.433279 4.913118 2.515697 3.060845 5.759190 4.550134 1.750984 0.000000 4.908451 4.869890 2.269232 3.815853 4.655350 4.940151 6.535554 2.681875 3.473659 3.988312 3.747312 3.656127 2.132783 4.040277 3.367678 1.081223 4.973321 3.855331 2.142804 5.719037 3.374368 6.066005 4.289882 3.867601 5.071751 3.307760 4.790974 4.348147 3.407013 4.788833 3.303347 0.000000 9.561037 10.108599 5.033580 6.957483 6.969527 6.300964 7.468519 6.446754 4.716095 6.050750 3.500024 7.157650 7.094779 2.180135 8.472450 6.543056 1.093113 9.237562 7.486034 7.615162 8.788192 6.647217 4.872859 6.145176 6.547252 3.788691 3.793025 8.221169 7.024637 2.507053 2.510598 5.511363 0.000000 9.280292 10.286519 4.994302 6.472226 6.977022 6.532839 7.222697 6.322049 4.228845 5.304727 2.813824 7.236078 7.068327 2.180387 8.363530 6.724170 1.094838 9.203356 7.727101 7.360763 8.907672 6.692342 4.436436 5.309177 5.599918 3.139437 2.611495 8.231962 7.365587 2.529861 3.081675 5.825106 1.766945 0.000000 8.744989 8.919231 4.533959 6.279504 6.983616 6.639810 7.745143 5.863524 4.223822 5.284729 2.812979 6.899079 6.260697 2.178941 7.557438 5.617075 1.094773 8.193772 6.427471 7.626075 7.683981 7.130459 4.755271 5.085452 5.883657 2.602021 3.156868 7.883439 6.872921 3.080162 2.529263 4.670838 1.766643 1.766657 0.000000 2.784096 2.859377 5.810761 5.057043 6.617597 7.678490 8.516326 4.735929 6.742196 6.047001 7.623293 5.249190 3.416138 8.524922 2.150701 3.855149 9.578823 1.081023 3.399094 7.228870 2.151865 8.688787 7.465602 5.768232 6.808041 7.132331 8.352212 4.779603 5.428986 9.125089 8.019676 4.936331 10.298127 10.208991 9.228052 0.000000 5.623874 2.871659 4.680772 5.673590 6.808843 7.223374 8.830370 4.684031 5.814595 5.987640 5.950042 5.557580 3.420633 6.271388 3.864690 2.155185 6.877107 3.397880 1.081972 7.871403 2.150021 8.418877 6.711038 5.563937 7.062528 5.225530 6.912272 5.914241 5.210116 7.137017 5.525946 2.480855 7.357176 7.742144 6.275083 4.292234 0.000000 4.196941 8.971895 4.135637 2.790327 2.136129 3.239446 2.150323 3.395439 3.985608 3.595830 5.458095 2.848341 4.659133 6.227162 4.983641 5.884829 7.699962 6.357353 7.092417 1.078108 7.278399 3.155121 3.517557 4.582849 3.413350 6.049095 5.707271 2.749702 3.831557 5.943990 6.249409 6.038623 8.339755 7.932529 8.168039 6.839708 8.024606 0.000000 7.601518 11.027892 4.812454 5.440183 3.131993 2.100427 2.154606 5.206404 4.609167 5.523102 5.432034 4.471418 6.634287 5.134097 7.611476 7.220149 6.425688 8.905858 8.566993 3.137937 9.316215 1.079272 3.595904 6.552371 5.523178 6.413177 5.713056 5.169702 4.629575 4.270007 5.138900 6.755750 6.550799 6.698783 7.287927 9.696628 9.143127 4.167987 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3414498 0.1529722 0.1195764 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= 1.94D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.92D-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= 615 615 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24501696923 -1817.24501697 1 1.811392416109e+03 -8.558500641145e+03 2.788568227219e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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 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= 6606028800 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= 800000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.76% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.53D+02 6.82D+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= 5.53D+01 1.17D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 5.01D-01 6.32D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.91D-03 3.21D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 8.53D-06 2.04D-04. 107 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.57D-08 1.06D-05. 45 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.33D-11 3.08D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 3.03D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 740 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.059 9.743 220.541 -3.347 -21.108 168.186 387.031 14.312 332.041 -6.787 -52.298 274.219 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT123852.200S Fri Sep 3 12:20:36 2021 3.41652873e-01 8.88484181e-01 4.16405619e-01 2.85059163e+02 9.74253186e+00 2.20540517e+02 -3.34654912e+00 -2.11077608e+01 1.68186017e+02 -3.0557 -1.6953 -0.0014 0.0012 0.0021 2.1797 27.7491 33.2303 37.8379 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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-0.000002307 0.000001447 0.000000616 0.000000638 -0.000003809 -0.000000181 0.000000812 -0.000001013 -0.000000531 0.000001159 0.000000373 -0.000000284 -0.000000282 0.000000421 0.000000570 -0.000000696 -0.000000194 0.000001272 -0.000001041 0.000000134 0.000000737 -0.000001062 -0.000000328 0.000000197 -0.000000308 -0.000000659 -0.000000394 -0.000000408 -0.000005466 0.000001282 -0.000003920 -0.000000740 -0.000001034 -0.000000406 0.000001195 -0.000001578 0.000003682 0.000000812 0.000001600 0.000000224 0.000000403 0.000000054 -0.000001039 0.000001294 0.000000099 0.000000609 0.000000250 0.000000271 -0.000000924 -0.000000029 0.000000837 -0.000000296 0.000001013 -0.000001240 0.000000440 0.000000922 -0.000000480 0.000000693 0.000000182 0.000000475 -0.000000025 -0.000000277 0.000000182 -0.000000381 -0.000001001 0.000000197 -0.000000151 -0.000000402 0.000000121 -0.000000368 -0.000000077 0.000000828 -0.000000651 -0.000000402 0.000000243 -0.000001063 -0.000000211 -0.000000069 -0.000000255 -0.000001163 -0.000000038 -0.000000870 0.000002364 0.000001217 0.000002123 0.000000288 -0.000000542 0.000001122 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 3-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 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/gas/CONF71/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RR CONF71 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 2141.3419187772 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 -0.0469379293 0.000000 5.379343 0.000000 4.584352 6.660497 0.000000 3.049767 6.777458 2.280036 0.000000 4.498648 8.223590 2.852950 2.845869 0.000000 5.773211 8.975145 3.169912 3.906066 1.359718 0.000000 6.085751 10.289094 4.405433 4.080645 2.194394 2.265509 0.000000 3.201877 6.091434 1.414498 1.423804 2.472364 3.340620 4.301119 0.000000 5.224556 7.742143 1.443263 2.310461 3.231727 3.492606 4.068928 2.327672 0.000000 4.343250 7.419559 2.293440 1.430704 3.610184 4.336097 4.388876 2.304301 1.523272 0.000000 6.479736 8.174336 2.417125 3.672551 4.627257 4.610451 5.291120 3.600706 1.516513 2.581683 0.000000 3.424254 6.802842 2.417369 2.410559 1.448945 2.451158 3.602402 1.545909 3.312387 3.492221 4.682402 0.000000 2.778373 4.559497 2.405347 2.449964 3.818917 4.659860 5.782463 1.532801 3.499567 3.288652 4.441936 2.533999 0.000000 7.497086 8.798525 2.985226 4.797159 4.975422 4.539982 5.603948 4.376463 2.543088 3.935908 1.532411 5.152117 5.210162 0.000000 1.761825 4.012127 3.730107 3.035250 4.579025 5.623163 6.490380 2.586876 4.668692 4.096296 5.682044 3.237933 1.401852 6.569278 0.000000 4.047336 4.013460 2.698345 3.586151 4.732274 5.276885 6.719512 2.528866 3.907159 4.040953 4.424914 3.512255 1.398855 4.953589 2.391266 0.000000 8.797541 9.520556 4.377242 6.136622 6.505656 6.024082 7.034938 5.762219 3.905126 5.128512 2.547489 6.637909 6.410443 1.530335 7.752714 5.939984 0.000000 2.681596 2.717009 4.832845 4.363208 5.900862 6.874648 7.867325 3.866778 5.832561 5.284296 6.658400 4.506229 2.440528 7.496437 1.393375 2.774135 8.540304 0.000000 4.542220 2.727435 4.080709 4.768389 6.019699 6.588389 8.057259 3.828217 5.236641 5.242886 5.612712 4.707730 2.441690 6.113459 2.782720 1.390004 6.917392 2.418342 0.000000 4.768341 9.115406 3.712258 3.010509 1.352905 2.214993 1.320574 3.258126 3.614304 3.659164 5.040359 2.525274 4.665102 5.577373 5.243418 5.734806 7.075755 6.622964 7.020886 0.000000 3.986266 1.754802 4.957423 5.066020 6.502542 7.277205 8.548055 4.336672 6.054380 5.755117 6.614800 5.100056 2.804729 7.287010 2.398789 2.392169 8.160473 1.389013 1.389584 7.387509 0.000000 6.533119 10.147840 4.064822 4.455909 2.091454 1.322135 1.363957 4.263259 3.943189 4.696374 4.998717 3.484022 5.707826 4.954510 6.613262 6.415892 6.374369 7.931199 7.762784 2.096844 8.422600 0.000000 5.662742 8.628197 2.072545 2.732140 2.755674 2.803971 3.135772 2.812378 1.096680 2.163557 2.159368 3.314176 4.213628 2.764711 5.335500 4.740617 4.198515 6.590952 6.113500 2.958891 6.906171 2.985338 0.000000 4.489111 6.922728 2.756823 2.085515 4.579774 5.300262 5.485528 2.806106 2.177368 1.097126 2.707934 4.221587 3.309274 4.179520 4.027021 3.855396 5.145952 5.013952 4.879030 4.719230 5.366037 5.749444 3.065209 0.000000 4.844822 8.374839 3.241417 2.048631 3.945000 4.672649 4.179289 3.195729 2.202793 1.089806 3.132789 4.128235 4.269663 4.481817 4.924222 5.114291 5.614868 6.142289 6.298926 3.608962 6.728147 4.736586 2.427447 1.791435 0.000000 6.351923 7.437638 2.638420 3.836187 5.241179 5.367103 6.168220 3.705766 2.136243 2.791649 1.096338 5.006144 4.173420 2.169002 5.361928 3.945013 2.782873 6.163587 4.968201 5.743782 5.982702 5.908416 3.054284 2.490821 3.511496 0.000000 7.056319 9.025172 3.351446 4.129343 5.209337 5.210496 5.476362 4.377965 2.130110 2.819573 1.097395 5.439774 5.294858 2.165631 6.435537 5.395060 2.791191 7.442622 6.554878 5.364786 7.480815 5.348692 2.509781 2.918720 3.004554 1.763836 0.000000 2.708848 6.694215 3.354762 2.684810 2.079681 3.261384 3.996630 2.172901 4.167555 4.007938 5.590631 1.088613 2.776635 6.186793 2.978956 3.953697 7.664112 4.224040 4.965909 2.771091 5.061400 4.138675 4.189693 4.679428 4.539284 5.844976 6.286244 0.000000 4.070341 6.626390 2.668752 3.344806 2.060743 2.534704 4.229033 2.161179 3.830289 4.293313 5.010300 1.088504 2.756745 5.203044 3.557729 3.371307 6.638841 4.626905 4.481044 3.345779 4.998977 3.782089 3.857225 4.931793 5.033525 5.288989 5.893286 1.779138 0.000000 7.821144 9.609618 3.356940 5.016986 4.704220 4.067223 4.976740 4.670736 2.768692 4.215237 2.155690 5.180520 5.734740 1.095989 7.076313 5.659332 2.164105 8.119397 6.904228 5.188073 8.030729 4.253472 2.537957 4.690454 4.577186 3.066928 2.503968 6.225915 5.259843 0.000000 7.180115 8.141010 2.627957 4.764106 4.712370 4.235364 5.701213 4.031400 2.757469 4.185938 2.151192 4.700786 4.710373 1.093981 6.108389 4.296988 2.165701 6.962115 5.423126 5.552870 6.658255 4.908469 3.054594 4.433279 4.913118 2.515697 3.060845 5.759190 4.550134 1.750984 0.000000 4.908451 4.869890 2.269232 3.815853 4.655350 4.940151 6.535554 2.681875 3.473659 3.988312 3.747312 3.656127 2.132783 4.040277 3.367678 1.081223 4.973321 3.855331 2.142804 5.719037 3.374368 6.066005 4.289882 3.867601 5.071751 3.307760 4.790974 4.348147 3.407013 4.788833 3.303347 0.000000 9.561037 10.108599 5.033580 6.957483 6.969527 6.300964 7.468519 6.446754 4.716095 6.050750 3.500024 7.157650 7.094779 2.180135 8.472450 6.543056 1.093113 9.237562 7.486034 7.615162 8.788192 6.647217 4.872859 6.145176 6.547252 3.788691 3.793025 8.221169 7.024637 2.507053 2.510598 5.511363 0.000000 9.280292 10.286519 4.994302 6.472226 6.977022 6.532839 7.222697 6.322049 4.228845 5.304727 2.813824 7.236078 7.068327 2.180387 8.363530 6.724170 1.094838 9.203356 7.727101 7.360763 8.907672 6.692342 4.436436 5.309177 5.599918 3.139437 2.611495 8.231962 7.365587 2.529861 3.081675 5.825106 1.766945 0.000000 8.744989 8.919231 4.533959 6.279504 6.983616 6.639810 7.745143 5.863524 4.223822 5.284729 2.812979 6.899079 6.260697 2.178941 7.557438 5.617075 1.094773 8.193772 6.427471 7.626075 7.683981 7.130459 4.755271 5.085452 5.883657 2.602021 3.156868 7.883439 6.872921 3.080162 2.529263 4.670838 1.766643 1.766657 0.000000 2.784096 2.859377 5.810761 5.057043 6.617597 7.678490 8.516326 4.735929 6.742196 6.047001 7.623293 5.249190 3.416138 8.524922 2.150701 3.855149 9.578823 1.081023 3.399094 7.228870 2.151865 8.688787 7.465602 5.768232 6.808041 7.132331 8.352212 4.779603 5.428986 9.125089 8.019676 4.936331 10.298127 10.208991 9.228052 0.000000 5.623874 2.871659 4.680772 5.673590 6.808843 7.223374 8.830370 4.684031 5.814595 5.987640 5.950042 5.557580 3.420633 6.271388 3.864690 2.155185 6.877107 3.397880 1.081972 7.871403 2.150021 8.418877 6.711038 5.563937 7.062528 5.225530 6.912272 5.914241 5.210116 7.137017 5.525946 2.480855 7.357176 7.742144 6.275083 4.292234 0.000000 4.196941 8.971895 4.135637 2.790327 2.136129 3.239446 2.150323 3.395439 3.985608 3.595830 5.458095 2.848341 4.659133 6.227162 4.983641 5.884829 7.699962 6.357353 7.092417 1.078108 7.278399 3.155121 3.517557 4.582849 3.413350 6.049095 5.707271 2.749702 3.831557 5.943990 6.249409 6.038623 8.339755 7.932529 8.168039 6.839708 8.024606 0.000000 7.601518 11.027892 4.812454 5.440183 3.131993 2.100427 2.154606 5.206404 4.609167 5.523102 5.432034 4.471418 6.634287 5.134097 7.611476 7.220149 6.425688 8.905858 8.566993 3.137937 9.316215 1.079272 3.595904 6.552371 5.523178 6.413177 5.713056 5.169702 4.629575 4.270007 5.138900 6.755750 6.550799 6.698783 7.287927 9.696628 9.143127 4.167987 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3414498 0.1529722 0.1195764 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= 1.94D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.92D-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= 615 615 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24501696944 -1817.24501697 1 1.811392416425e+03 -8.558500638094e+03 2.788568223852e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. PT1013.600S Fri Sep 3 12:21:44 2021 GINC-COPERNICIO PAULAPLA 03-Sep-2021 0 Wavefunction propiconazole_RR CONF71 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.245017 RMSD=8.960e-09 Dipole=-0.7750986,-0.6177013,-0.3117613 Quadrupole=8.4786075,-10.1015383,1.6229308,-2.4102784,0.1740563,-3.2715753 PG=C01 [X(C15H17Cl2N3O2)] 0 2.7311194418 -0.626321328 -1.8117217214 0 1.262483086 -5.6276963736 -0.4825537416 0 -1.0202212761 0.5437414779 0.5493538964 0 0.2107922221 1.0162487129 -1.3107280713 0 1.0465896578 2.4590970439 0.9954816422 0 0.3917096657 2.9261230565 2.0917716341 0 0.7195727015 4.5908714866 0.5905561288 0 0.2500321681 0.3631361369 -0.0461638877 0 -1.7791747756 1.4876442036 -0.2355310803 0 -1.1597233868 1.2935461636 -1.6135601268 0 -3.2577255984 1.1731549556 -0.1138998551 0 1.32783719 1.047952359 0.8251560633 0 0.5360143839 -1.1361839253 -0.1866333908 0 -3.7925565272 1.3466506435 1.3116310154 0 1.601125661 -1.655635588 -0.9355639614 0 -0.2864804059 -2.0519453467 0.4779548678 0 -5.2829700805 1.0179415634 1.423628168 0 1.826280294 -3.0272945588 -1.0322649493 0 -0.0798769996 -3.4244118459 0.4020425699 0 1.2241125723 3.4682172244 0.1120153091 0 0.9798107328 -3.9001059921 -0.3606642023 0 0.2244534295 4.2051144099 1.8015174843 0 -1.5712309412 2.4984095719 0.1357090335 0 -1.6155704014 0.4461575605 -2.1406477765 0 -1.1919657815 2.1838819589 -2.2412067205 0 -3.4264598462 0.1456586469 -0.4570298514 0 -3.8041115144 1.8344512756 -0.7983155903 0 2.3070934676 0.9300358998 0.3644706454 0 1.3305739605 0.5884053695 1.8118931864 0 -3.6127372625 2.3771493471 1.6386313489 0 -3.2146645241 0.7077524996 1.9859036656 0 -1.1114217473 -1.6653511812 1.0602431868 0 -5.6427958264 1.1483956778 2.4475439916 0 -5.88165628 1.6656148569 0.7749638034 0 -5.4815514885 -0.0180036695 1.1305242895 0 2.6494495859 -3.4028692396 -1.623828276 0 -0.7314040837 -4.1131090071 0.9234560909 0 1.704615867 3.3260629559 -0.8425658795 0 -0.2610287828 4.8831008078 2.4866966043 Gaussian 16 3-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 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/gas/CONF71/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum propiconazole_RR CONF71 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 2141.3419187772 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 -0.0469379293 0.000000 5.379343 0.000000 4.584352 6.660497 0.000000 3.049767 6.777458 2.280036 0.000000 4.498648 8.223590 2.852950 2.845869 0.000000 5.773211 8.975145 3.169912 3.906066 1.359718 0.000000 6.085751 10.289094 4.405433 4.080645 2.194394 2.265509 0.000000 3.201877 6.091434 1.414498 1.423804 2.472364 3.340620 4.301119 0.000000 5.224556 7.742143 1.443263 2.310461 3.231727 3.492606 4.068928 2.327672 0.000000 4.343250 7.419559 2.293440 1.430704 3.610184 4.336097 4.388876 2.304301 1.523272 0.000000 6.479736 8.174336 2.417125 3.672551 4.627257 4.610451 5.291120 3.600706 1.516513 2.581683 0.000000 3.424254 6.802842 2.417369 2.410559 1.448945 2.451158 3.602402 1.545909 3.312387 3.492221 4.682402 0.000000 2.778373 4.559497 2.405347 2.449964 3.818917 4.659860 5.782463 1.532801 3.499567 3.288652 4.441936 2.533999 0.000000 7.497086 8.798525 2.985226 4.797159 4.975422 4.539982 5.603948 4.376463 2.543088 3.935908 1.532411 5.152117 5.210162 0.000000 1.761825 4.012127 3.730107 3.035250 4.579025 5.623163 6.490380 2.586876 4.668692 4.096296 5.682044 3.237933 1.401852 6.569278 0.000000 4.047336 4.013460 2.698345 3.586151 4.732274 5.276885 6.719512 2.528866 3.907159 4.040953 4.424914 3.512255 1.398855 4.953589 2.391266 0.000000 8.797541 9.520556 4.377242 6.136622 6.505656 6.024082 7.034938 5.762219 3.905126 5.128512 2.547489 6.637909 6.410443 1.530335 7.752714 5.939984 0.000000 2.681596 2.717009 4.832845 4.363208 5.900862 6.874648 7.867325 3.866778 5.832561 5.284296 6.658400 4.506229 2.440528 7.496437 1.393375 2.774135 8.540304 0.000000 4.542220 2.727435 4.080709 4.768389 6.019699 6.588389 8.057259 3.828217 5.236641 5.242886 5.612712 4.707730 2.441690 6.113459 2.782720 1.390004 6.917392 2.418342 0.000000 4.768341 9.115406 3.712258 3.010509 1.352905 2.214993 1.320574 3.258126 3.614304 3.659164 5.040359 2.525274 4.665102 5.577373 5.243418 5.734806 7.075755 6.622964 7.020886 0.000000 3.986266 1.754802 4.957423 5.066020 6.502542 7.277205 8.548055 4.336672 6.054380 5.755117 6.614800 5.100056 2.804729 7.287010 2.398789 2.392169 8.160473 1.389013 1.389584 7.387509 0.000000 6.533119 10.147840 4.064822 4.455909 2.091454 1.322135 1.363957 4.263259 3.943189 4.696374 4.998717 3.484022 5.707826 4.954510 6.613262 6.415892 6.374369 7.931199 7.762784 2.096844 8.422600 0.000000 5.662742 8.628197 2.072545 2.732140 2.755674 2.803971 3.135772 2.812378 1.096680 2.163557 2.159368 3.314176 4.213628 2.764711 5.335500 4.740617 4.198515 6.590952 6.113500 2.958891 6.906171 2.985338 0.000000 4.489111 6.922728 2.756823 2.085515 4.579774 5.300262 5.485528 2.806106 2.177368 1.097126 2.707934 4.221587 3.309274 4.179520 4.027021 3.855396 5.145952 5.013952 4.879030 4.719230 5.366037 5.749444 3.065209 0.000000 4.844822 8.374839 3.241417 2.048631 3.945000 4.672649 4.179289 3.195729 2.202793 1.089806 3.132789 4.128235 4.269663 4.481817 4.924222 5.114291 5.614868 6.142289 6.298926 3.608962 6.728147 4.736586 2.427447 1.791435 0.000000 6.351923 7.437638 2.638420 3.836187 5.241179 5.367103 6.168220 3.705766 2.136243 2.791649 1.096338 5.006144 4.173420 2.169002 5.361928 3.945013 2.782873 6.163587 4.968201 5.743782 5.982702 5.908416 3.054284 2.490821 3.511496 0.000000 7.056319 9.025172 3.351446 4.129343 5.209337 5.210496 5.476362 4.377965 2.130110 2.819573 1.097395 5.439774 5.294858 2.165631 6.435537 5.395060 2.791191 7.442622 6.554878 5.364786 7.480815 5.348692 2.509781 2.918720 3.004554 1.763836 0.000000 2.708848 6.694215 3.354762 2.684810 2.079681 3.261384 3.996630 2.172901 4.167555 4.007938 5.590631 1.088613 2.776635 6.186793 2.978956 3.953697 7.664112 4.224040 4.965909 2.771091 5.061400 4.138675 4.189693 4.679428 4.539284 5.844976 6.286244 0.000000 4.070341 6.626390 2.668752 3.344806 2.060743 2.534704 4.229033 2.161179 3.830289 4.293313 5.010300 1.088504 2.756745 5.203044 3.557729 3.371307 6.638841 4.626905 4.481044 3.345779 4.998977 3.782089 3.857225 4.931793 5.033525 5.288989 5.893286 1.779138 0.000000 7.821144 9.609618 3.356940 5.016986 4.704220 4.067223 4.976740 4.670736 2.768692 4.215237 2.155690 5.180520 5.734740 1.095989 7.076313 5.659332 2.164105 8.119397 6.904228 5.188073 8.030729 4.253472 2.537957 4.690454 4.577186 3.066928 2.503968 6.225915 5.259843 0.000000 7.180115 8.141010 2.627957 4.764106 4.712370 4.235364 5.701213 4.031400 2.757469 4.185938 2.151192 4.700786 4.710373 1.093981 6.108389 4.296988 2.165701 6.962115 5.423126 5.552870 6.658255 4.908469 3.054594 4.433279 4.913118 2.515697 3.060845 5.759190 4.550134 1.750984 0.000000 4.908451 4.869890 2.269232 3.815853 4.655350 4.940151 6.535554 2.681875 3.473659 3.988312 3.747312 3.656127 2.132783 4.040277 3.367678 1.081223 4.973321 3.855331 2.142804 5.719037 3.374368 6.066005 4.289882 3.867601 5.071751 3.307760 4.790974 4.348147 3.407013 4.788833 3.303347 0.000000 9.561037 10.108599 5.033580 6.957483 6.969527 6.300964 7.468519 6.446754 4.716095 6.050750 3.500024 7.157650 7.094779 2.180135 8.472450 6.543056 1.093113 9.237562 7.486034 7.615162 8.788192 6.647217 4.872859 6.145176 6.547252 3.788691 3.793025 8.221169 7.024637 2.507053 2.510598 5.511363 0.000000 9.280292 10.286519 4.994302 6.472226 6.977022 6.532839 7.222697 6.322049 4.228845 5.304727 2.813824 7.236078 7.068327 2.180387 8.363530 6.724170 1.094838 9.203356 7.727101 7.360763 8.907672 6.692342 4.436436 5.309177 5.599918 3.139437 2.611495 8.231962 7.365587 2.529861 3.081675 5.825106 1.766945 0.000000 8.744989 8.919231 4.533959 6.279504 6.983616 6.639810 7.745143 5.863524 4.223822 5.284729 2.812979 6.899079 6.260697 2.178941 7.557438 5.617075 1.094773 8.193772 6.427471 7.626075 7.683981 7.130459 4.755271 5.085452 5.883657 2.602021 3.156868 7.883439 6.872921 3.080162 2.529263 4.670838 1.766643 1.766657 0.000000 2.784096 2.859377 5.810761 5.057043 6.617597 7.678490 8.516326 4.735929 6.742196 6.047001 7.623293 5.249190 3.416138 8.524922 2.150701 3.855149 9.578823 1.081023 3.399094 7.228870 2.151865 8.688787 7.465602 5.768232 6.808041 7.132331 8.352212 4.779603 5.428986 9.125089 8.019676 4.936331 10.298127 10.208991 9.228052 0.000000 5.623874 2.871659 4.680772 5.673590 6.808843 7.223374 8.830370 4.684031 5.814595 5.987640 5.950042 5.557580 3.420633 6.271388 3.864690 2.155185 6.877107 3.397880 1.081972 7.871403 2.150021 8.418877 6.711038 5.563937 7.062528 5.225530 6.912272 5.914241 5.210116 7.137017 5.525946 2.480855 7.357176 7.742144 6.275083 4.292234 0.000000 4.196941 8.971895 4.135637 2.790327 2.136129 3.239446 2.150323 3.395439 3.985608 3.595830 5.458095 2.848341 4.659133 6.227162 4.983641 5.884829 7.699962 6.357353 7.092417 1.078108 7.278399 3.155121 3.517557 4.582849 3.413350 6.049095 5.707271 2.749702 3.831557 5.943990 6.249409 6.038623 8.339755 7.932529 8.168039 6.839708 8.024606 0.000000 7.601518 11.027892 4.812454 5.440183 3.131993 2.100427 2.154606 5.206404 4.609167 5.523102 5.432034 4.471418 6.634287 5.134097 7.611476 7.220149 6.425688 8.905858 8.566993 3.137937 9.316215 1.079272 3.595904 6.552371 5.523178 6.413177 5.713056 5.169702 4.629575 4.270007 5.138900 6.755750 6.550799 6.698783 7.287927 9.696628 9.143127 4.167987 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3414498 0.1529722 0.1195764 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= 1.94D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.92D-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= 615 615 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24501696944 -1817.24501697 1 1.811392416425e+03 -8.558500638094e+03 2.788568223852e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9762 249.15 0.0039 0.000 87 90 0.40832 88 91 -0.18254 89 90 0.13660 89 91 0.51067 -1817.06214452 2 Singlet-A 5.3863 230.18 0.0847 0.000 85 90 -0.14437 86 90 0.12149 87 91 -0.14075 88 90 0.32998 89 90 0.55994 89 91 -0.12059 3 Singlet-A 5.5122 224.93 0.0105 0.000 85 90 -0.14268 85 91 -0.12962 86 90 0.12938 87 91 0.26308 88 90 0.35004 88 91 0.40582 89 90 -0.16914 89 91 0.21011 4 Singlet-A 5.5580 223.07 0.0612 0.000 85 90 0.15705 85 91 -0.15362 86 90 -0.13742 86 91 0.13080 87 90 -0.16983 87 91 -0.11847 88 90 -0.31329 88 91 0.42703 89 90 0.24483 89 91 0.15346 5 Singlet-A 5.7268 216.50 0.0070 0.000 83 90 0.10745 84 90 0.10945 85 90 -0.35485 86 90 0.40786 87 90 0.19331 87 91 -0.13800 88 90 -0.33302 6 Singlet-A 5.8075 213.49 0.0083 0.000 83 91 0.11720 85 91 -0.37276 86 91 0.41986 87 91 0.27091 88 91 -0.19968 89 91 -0.16624 7 Singlet-A 5.8107 213.37 0.0020 0.000 88 92 -0.20275 89 92 0.60674 89 93 -0.23109 8 Singlet-A 5.9035 210.02 0.0013 0.000 85 90 0.44406 85 92 -0.10767 85 93 -0.15414 86 90 0.38650 86 92 -0.16218 86 93 -0.22249 9 Singlet-A 6.0552 204.76 0.0672 0.000 84 90 0.61224 84 91 0.10355 85 91 -0.14290 87 90 -0.20474 89 91 0.12636 10 Singlet-A 6.0673 204.35 0.0016 0.000 84 90 0.20401 85 91 0.48395 86 90 -0.11787 86 91 0.43412 PT53757.500S Fri Sep 3 13:17:54 2021 GINC-COPERNICIO PAULAPLA 03-Sep-2021 0 Electronic spectrum propiconazole_RR CONF71 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.245017 RMSD=8.978e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 2.7311194418 -0.626321328 -1.8117217214 0 1.262483086 -5.6276963736 -0.4825537416 0 -1.0202212761 0.5437414779 0.5493538964 0 0.2107922221 1.0162487129 -1.3107280713 0 1.0465896578 2.4590970439 0.9954816422 0 0.3917096657 2.9261230565 2.0917716341 0 0.7195727015 4.5908714866 0.5905561288 0 0.2500321681 0.3631361369 -0.0461638877 0 -1.7791747756 1.4876442036 -0.2355310803 0 -1.1597233868 1.2935461636 -1.6135601268 0 -3.2577255984 1.1731549556 -0.1138998551 0 1.32783719 1.047952359 0.8251560633 0 0.5360143839 -1.1361839253 -0.1866333908 0 -3.7925565272 1.3466506435 1.3116310154 0 1.601125661 -1.655635588 -0.9355639614 0 -0.2864804059 -2.0519453467 0.4779548678 0 -5.2829700805 1.0179415634 1.423628168 0 1.826280294 -3.0272945588 -1.0322649493 0 -0.0798769996 -3.4244118459 0.4020425699 0 1.2241125723 3.4682172244 0.1120153091 0 0.9798107328 -3.9001059921 -0.3606642023 0 0.2244534295 4.2051144099 1.8015174843 0 -1.5712309412 2.4984095719 0.1357090335 0 -1.6155704014 0.4461575605 -2.1406477765 0 -1.1919657815 2.1838819589 -2.2412067205 0 -3.4264598462 0.1456586469 -0.4570298514 0 -3.8041115144 1.8344512756 -0.7983155903 0 2.3070934676 0.9300358998 0.3644706454 0 1.3305739605 0.5884053695 1.8118931864 0 -3.6127372625 2.3771493471 1.6386313489 0 -3.2146645241 0.7077524996 1.9859036656 0 -1.1114217473 -1.6653511812 1.0602431868 0 -5.6427958264 1.1483956778 2.4475439916 0 -5.88165628 1.6656148569 0.7749638034 0 -5.4815514885 -0.0180036695 1.1305242895 0 2.6494495859 -3.4028692396 -1.623828276 0 -0.7314040837 -4.1131090071 0.9234560909 0 1.704615867 3.3260629559 -0.8425658795 0 -0.2610287828 4.8831008078 2.4866966043 Gaussian 16 3-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 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/gas/CONF71/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RR CONF71 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 2141.3419187772 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 -0.0469379293 0.000000 5.379343 0.000000 4.584352 6.660497 0.000000 3.049767 6.777458 2.280036 0.000000 4.498648 8.223590 2.852950 2.845869 0.000000 5.773211 8.975145 3.169912 3.906066 1.359718 0.000000 6.085751 10.289094 4.405433 4.080645 2.194394 2.265509 0.000000 3.201877 6.091434 1.414498 1.423804 2.472364 3.340620 4.301119 0.000000 5.224556 7.742143 1.443263 2.310461 3.231727 3.492606 4.068928 2.327672 0.000000 4.343250 7.419559 2.293440 1.430704 3.610184 4.336097 4.388876 2.304301 1.523272 0.000000 6.479736 8.174336 2.417125 3.672551 4.627257 4.610451 5.291120 3.600706 1.516513 2.581683 0.000000 3.424254 6.802842 2.417369 2.410559 1.448945 2.451158 3.602402 1.545909 3.312387 3.492221 4.682402 0.000000 2.778373 4.559497 2.405347 2.449964 3.818917 4.659860 5.782463 1.532801 3.499567 3.288652 4.441936 2.533999 0.000000 7.497086 8.798525 2.985226 4.797159 4.975422 4.539982 5.603948 4.376463 2.543088 3.935908 1.532411 5.152117 5.210162 0.000000 1.761825 4.012127 3.730107 3.035250 4.579025 5.623163 6.490380 2.586876 4.668692 4.096296 5.682044 3.237933 1.401852 6.569278 0.000000 4.047336 4.013460 2.698345 3.586151 4.732274 5.276885 6.719512 2.528866 3.907159 4.040953 4.424914 3.512255 1.398855 4.953589 2.391266 0.000000 8.797541 9.520556 4.377242 6.136622 6.505656 6.024082 7.034938 5.762219 3.905126 5.128512 2.547489 6.637909 6.410443 1.530335 7.752714 5.939984 0.000000 2.681596 2.717009 4.832845 4.363208 5.900862 6.874648 7.867325 3.866778 5.832561 5.284296 6.658400 4.506229 2.440528 7.496437 1.393375 2.774135 8.540304 0.000000 4.542220 2.727435 4.080709 4.768389 6.019699 6.588389 8.057259 3.828217 5.236641 5.242886 5.612712 4.707730 2.441690 6.113459 2.782720 1.390004 6.917392 2.418342 0.000000 4.768341 9.115406 3.712258 3.010509 1.352905 2.214993 1.320574 3.258126 3.614304 3.659164 5.040359 2.525274 4.665102 5.577373 5.243418 5.734806 7.075755 6.622964 7.020886 0.000000 3.986266 1.754802 4.957423 5.066020 6.502542 7.277205 8.548055 4.336672 6.054380 5.755117 6.614800 5.100056 2.804729 7.287010 2.398789 2.392169 8.160473 1.389013 1.389584 7.387509 0.000000 6.533119 10.147840 4.064822 4.455909 2.091454 1.322135 1.363957 4.263259 3.943189 4.696374 4.998717 3.484022 5.707826 4.954510 6.613262 6.415892 6.374369 7.931199 7.762784 2.096844 8.422600 0.000000 5.662742 8.628197 2.072545 2.732140 2.755674 2.803971 3.135772 2.812378 1.096680 2.163557 2.159368 3.314176 4.213628 2.764711 5.335500 4.740617 4.198515 6.590952 6.113500 2.958891 6.906171 2.985338 0.000000 4.489111 6.922728 2.756823 2.085515 4.579774 5.300262 5.485528 2.806106 2.177368 1.097126 2.707934 4.221587 3.309274 4.179520 4.027021 3.855396 5.145952 5.013952 4.879030 4.719230 5.366037 5.749444 3.065209 0.000000 4.844822 8.374839 3.241417 2.048631 3.945000 4.672649 4.179289 3.195729 2.202793 1.089806 3.132789 4.128235 4.269663 4.481817 4.924222 5.114291 5.614868 6.142289 6.298926 3.608962 6.728147 4.736586 2.427447 1.791435 0.000000 6.351923 7.437638 2.638420 3.836187 5.241179 5.367103 6.168220 3.705766 2.136243 2.791649 1.096338 5.006144 4.173420 2.169002 5.361928 3.945013 2.782873 6.163587 4.968201 5.743782 5.982702 5.908416 3.054284 2.490821 3.511496 0.000000 7.056319 9.025172 3.351446 4.129343 5.209337 5.210496 5.476362 4.377965 2.130110 2.819573 1.097395 5.439774 5.294858 2.165631 6.435537 5.395060 2.791191 7.442622 6.554878 5.364786 7.480815 5.348692 2.509781 2.918720 3.004554 1.763836 0.000000 2.708848 6.694215 3.354762 2.684810 2.079681 3.261384 3.996630 2.172901 4.167555 4.007938 5.590631 1.088613 2.776635 6.186793 2.978956 3.953697 7.664112 4.224040 4.965909 2.771091 5.061400 4.138675 4.189693 4.679428 4.539284 5.844976 6.286244 0.000000 4.070341 6.626390 2.668752 3.344806 2.060743 2.534704 4.229033 2.161179 3.830289 4.293313 5.010300 1.088504 2.756745 5.203044 3.557729 3.371307 6.638841 4.626905 4.481044 3.345779 4.998977 3.782089 3.857225 4.931793 5.033525 5.288989 5.893286 1.779138 0.000000 7.821144 9.609618 3.356940 5.016986 4.704220 4.067223 4.976740 4.670736 2.768692 4.215237 2.155690 5.180520 5.734740 1.095989 7.076313 5.659332 2.164105 8.119397 6.904228 5.188073 8.030729 4.253472 2.537957 4.690454 4.577186 3.066928 2.503968 6.225915 5.259843 0.000000 7.180115 8.141010 2.627957 4.764106 4.712370 4.235364 5.701213 4.031400 2.757469 4.185938 2.151192 4.700786 4.710373 1.093981 6.108389 4.296988 2.165701 6.962115 5.423126 5.552870 6.658255 4.908469 3.054594 4.433279 4.913118 2.515697 3.060845 5.759190 4.550134 1.750984 0.000000 4.908451 4.869890 2.269232 3.815853 4.655350 4.940151 6.535554 2.681875 3.473659 3.988312 3.747312 3.656127 2.132783 4.040277 3.367678 1.081223 4.973321 3.855331 2.142804 5.719037 3.374368 6.066005 4.289882 3.867601 5.071751 3.307760 4.790974 4.348147 3.407013 4.788833 3.303347 0.000000 9.561037 10.108599 5.033580 6.957483 6.969527 6.300964 7.468519 6.446754 4.716095 6.050750 3.500024 7.157650 7.094779 2.180135 8.472450 6.543056 1.093113 9.237562 7.486034 7.615162 8.788192 6.647217 4.872859 6.145176 6.547252 3.788691 3.793025 8.221169 7.024637 2.507053 2.510598 5.511363 0.000000 9.280292 10.286519 4.994302 6.472226 6.977022 6.532839 7.222697 6.322049 4.228845 5.304727 2.813824 7.236078 7.068327 2.180387 8.363530 6.724170 1.094838 9.203356 7.727101 7.360763 8.907672 6.692342 4.436436 5.309177 5.599918 3.139437 2.611495 8.231962 7.365587 2.529861 3.081675 5.825106 1.766945 0.000000 8.744989 8.919231 4.533959 6.279504 6.983616 6.639810 7.745143 5.863524 4.223822 5.284729 2.812979 6.899079 6.260697 2.178941 7.557438 5.617075 1.094773 8.193772 6.427471 7.626075 7.683981 7.130459 4.755271 5.085452 5.883657 2.602021 3.156868 7.883439 6.872921 3.080162 2.529263 4.670838 1.766643 1.766657 0.000000 2.784096 2.859377 5.810761 5.057043 6.617597 7.678490 8.516326 4.735929 6.742196 6.047001 7.623293 5.249190 3.416138 8.524922 2.150701 3.855149 9.578823 1.081023 3.399094 7.228870 2.151865 8.688787 7.465602 5.768232 6.808041 7.132331 8.352212 4.779603 5.428986 9.125089 8.019676 4.936331 10.298127 10.208991 9.228052 0.000000 5.623874 2.871659 4.680772 5.673590 6.808843 7.223374 8.830370 4.684031 5.814595 5.987640 5.950042 5.557580 3.420633 6.271388 3.864690 2.155185 6.877107 3.397880 1.081972 7.871403 2.150021 8.418877 6.711038 5.563937 7.062528 5.225530 6.912272 5.914241 5.210116 7.137017 5.525946 2.480855 7.357176 7.742144 6.275083 4.292234 0.000000 4.196941 8.971895 4.135637 2.790327 2.136129 3.239446 2.150323 3.395439 3.985608 3.595830 5.458095 2.848341 4.659133 6.227162 4.983641 5.884829 7.699962 6.357353 7.092417 1.078108 7.278399 3.155121 3.517557 4.582849 3.413350 6.049095 5.707271 2.749702 3.831557 5.943990 6.249409 6.038623 8.339755 7.932529 8.168039 6.839708 8.024606 0.000000 7.601518 11.027892 4.812454 5.440183 3.131993 2.100427 2.154606 5.206404 4.609167 5.523102 5.432034 4.471418 6.634287 5.134097 7.611476 7.220149 6.425688 8.905858 8.566993 3.137937 9.316215 1.079272 3.595904 6.552371 5.523178 6.413177 5.713056 5.169702 4.629575 4.270007 5.138900 6.755750 6.550799 6.698783 7.287927 9.696628 9.143127 4.167987 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3414498 0.1529722 0.1195764 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= 1.04D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.52D-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= 1133 1133 1133 1133 1133 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24947767190 -1817.31675511926 -0.067277447366 -1817.31651441644 0.000240702824 -1817.31727951367 -0.000765097233 -1817.31730704965 -0.000027535975 -1817.31731436961 -0.000007319965 -1817.31731542499 -0.000001055379 -1817.31731548494 -0.000000059950 -1817.31731549655 -0.000000011614 -1817.31731549810 -0.000000001549 -1817.31731549823 -0.000000000129 -1817.31731549781 0.000000000420 -1817.31731549808 -0.000000000265 -1817.31731550 13 1.811068114239e+03 -8.558646121600e+03 2.788965711015e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603313144 LenY= 6601968704 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. PT54200S Fri Sep 3 14:14:27 2021 GINC-COPERNICIO PAULAPLA 03-Sep-2021 0 Single Point propiconazole_RR CONF71 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3173155 RMSD=3.114e-09 Dipole=-0.747898,-0.6080438,-0.3089545 Quadrupole=8.2508689,-10.0074963,1.7566273,-2.2876427,0.1410956,-3.2253223 PG=C01 [X(C15H17Cl2N3O2)] 0 2.7311194418 -0.626321328 -1.8117217214 0 1.262483086 -5.6276963736 -0.4825537416 0 -1.0202212761 0.5437414779 0.5493538964 0 0.2107922221 1.0162487129 -1.3107280713 0 1.0465896578 2.4590970439 0.9954816422 0 0.3917096657 2.9261230565 2.0917716341 0 0.7195727015 4.5908714866 0.5905561288 0 0.2500321681 0.3631361369 -0.0461638877 0 -1.7791747756 1.4876442036 -0.2355310803 0 -1.1597233868 1.2935461636 -1.6135601268 0 -3.2577255984 1.1731549556 -0.1138998551 0 1.32783719 1.047952359 0.8251560633 0 0.5360143839 -1.1361839253 -0.1866333908 0 -3.7925565272 1.3466506435 1.3116310154 0 1.601125661 -1.655635588 -0.9355639614 0 -0.2864804059 -2.0519453467 0.4779548678 0 -5.2829700805 1.0179415634 1.423628168 0 1.826280294 -3.0272945588 -1.0322649493 0 -0.0798769996 -3.4244118459 0.4020425699 0 1.2241125723 3.4682172244 0.1120153091 0 0.9798107328 -3.9001059921 -0.3606642023 0 0.2244534295 4.2051144099 1.8015174843 0 -1.5712309412 2.4984095719 0.1357090335 0 -1.6155704014 0.4461575605 -2.1406477765 0 -1.1919657815 2.1838819589 -2.2412067205 0 -3.4264598462 0.1456586469 -0.4570298514 0 -3.8041115144 1.8344512756 -0.7983155903 0 2.3070934676 0.9300358998 0.3644706454 0 1.3305739605 0.5884053695 1.8118931864 0 -3.6127372625 2.3771493471 1.6386313489 0 -3.2146645241 0.7077524996 1.9859036656 0 -1.1114217473 -1.6653511812 1.0602431868 0 -5.6427958264 1.1483956778 2.4475439916 0 -5.88165628 1.6656148569 0.7749638034 0 -5.4815514885 -0.0180036695 1.1305242895 0 2.6494495859 -3.4028692396 -1.623828276 0 -0.7314040837 -4.1131090071 0.9234560909 0 1.704615867 3.3260629559 -0.8425658795 0 -0.2610287828 4.8831008078 2.4866966043