Gaussian 16 GINC-DUBNIO PAULAPLA Optimization propiconazole_RR CONF221 gas EM64L-G16RevC.01 4-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-2617257/Gau-83031.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2617257/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF221/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 CONF221 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 1.7277 1.7238 1.3919 1.4172 1.3993 1.4122 1.3366 1.4355 1.3426 1.3096 1.3072 1.3512 1.5363 1.5262 1.5226 1.519 1.098 1.0965 1.09 1.5251 1.096 1.0933 1.0912 1.0878 1.3941 1.3912 1.5225 1.0912 1.0934 1.3872 1.384 1.0807 1.0913 1.0899 1.0914 1.3834 1.0806 1.3833 1.0806 1.0786 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 110.3077 107.8731 121.4109 109.5768 128.7528 102.6862 102.5482 107.1297 110.9476 110.575 107.1664 110.8026 110.129 102.3788 110.6714 109.1333 115.878 109.6005 108.9074 102.8841 111.1027 108.6704 112.4293 113.0201 108.6072 115.6978 107.5648 108.4895 110.1248 108.9283 105.5467 111.285 109.4578 108.0382 109.2803 110.616 108.0969 123.3923 119.3686 117.2233 111.7008 109.4008 110.7538 109.6308 109.0833 106.113 121.8582 116.5637 121.5755 122.2481 119.0585 118.6925 111.5927 111.3258 111.3011 107.5229 107.4463 107.436 119.3959 120.038 120.566 118.9536 120.4553 120.5911 110.256 123.187 126.555 119.3942 120.0116 120.5937 114.929 121.7452 123.3225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 0.6972 117.357 -120.1433 17.2262 141.3097 -98.8566 -20.2992 -139.4271 100.3969 30.1356 -90.3823 150.1838 -175.1207 -0.4888 92.5895 -146.5158 -29.0304 -80.9205 39.9742 157.4595 0.6624 -179.8157 174.786 -5.6921 0.1756 -179.177 -0.5102 179.988 0.2064 179.5476 -56.8583 -177.8571 63.2487 59.7789 -61.2199 179.8859 -179.6165 59.3848 -59.5095 -46.8413 134.6506 -165.4715 16.0204 76.1355 -102.3726 -28.3645 91.2382 -145.3646 -148.9056 -29.3029 94.0942 87.3803 -153.017 -29.6198 -50.0028 -173.5643 72.7149 65.9537 -57.6078 -171.3286 -169.9719 66.4666 -47.2543 -178.3363 60.0962 -56.5263 -56.1263 -177.6938 65.6837 59.1784 -62.3892 -179.0116 -0.2392 -179.6235 178.2987 -1.0857 179.6492 -0.7049 1.05 -179.3042 60.6341 -179.2252 -59.3923 -177.9314 -57.7907 62.0422 -62.1339 58.0068 177.8397 -179.0056 0.904 0.4097 -179.6806 -0.33 179.6786 -179.9771 0.0315 -179.8845 0.3559 0.2064 -179.5533 179.8459 -0.3959 -0.1627 179.5955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2184.2476946594 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.21D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.90D-07 NBFU= 599 Berny optimization. local minimum Step number 23 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00194 0.00330 0.00460 0.00466 0.00499 0.00743 0.00957 0.01411 0.01566 0.02188 0.02246 0.02266 0.02281 0.02303 0.02303 0.02312 0.02519 0.02601 0.03306 0.03411 0.03651 0.04008 0.04431 0.04455 0.04782 0.04875 0.05086 0.05149 0.05458 0.05536 0.05576 0.05728 0.06020 0.06701 0.08240 0.08327 0.08773 0.09306 0.09689 0.10681 0.11074 0.11399 0.12152 0.12321 0.12461 0.14858 0.15594 0.15835 0.15986 0.15999 0.16001 0.16002 0.16003 0.16047 0.16114 0.19201 0.20604 0.21803 0.22313 0.22375 0.22454 0.23523 0.23899 0.24556 0.24988 0.25016 0.26398 0.27954 0.29327 0.29768 0.30116 0.30371 0.31052 0.32867 0.32947 0.34025 0.34127 0.34153 0.34424 0.34453 0.34626 0.34650 0.34668 0.34719 0.34805 0.34876 0.35160 0.35821 0.35889 0.35925 0.36095 0.36159 0.37699 0.37842 0.39565 0.39988 0.40761 0.42151 0.43615 0.45225 0.45408 0.47994 0.48287 0.48432 0.50151 0.53040 0.54120 0.55022 0.61255 0.69411 -5.61620437e-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 3.32154 3.31674 2.66799 2.72060 2.69262 2.70871 2.56886 2.73829 2.55697 2.49775 2.49468 2.57821 2.91888 2.89701 2.88484 2.87906 2.07217 2.06875 2.05952 2.89781 2.07355 2.06933 2.06227 2.05396 2.64953 2.64124 2.89347 2.06591 2.06985 2.63302 2.62780 2.04444 2.06901 2.06580 2.06814 2.62546 2.04294 2.62559 2.04461 2.03717 2.03944 1.91022 1.88062 2.11785 1.91022 2.24907 1.78922 1.79209 1.86582 1.94647 1.91474 1.85795 1.93867 1.93846 1.77544 1.90841 1.89555 2.05123 1.90947 1.91487 1.79194 1.92267 1.88360 1.95991 1.98028 1.91982 2.01356 1.88358 1.87479 1.92657 1.90422 1.85394 1.94204 1.90934 1.88050 1.89416 1.92509 1.91263 2.15712 2.07690 2.04916 1.95519 1.89702 1.92446 1.92053 1.90526 1.85894 2.13220 2.03057 2.12040 2.13261 2.06192 2.08864 1.94306 1.94207 1.93716 1.88065 1.87806 1.87998 2.07978 2.09713 2.10627 2.07186 2.10992 2.10141 1.92616 2.14008 2.21689 2.07935 2.09138 2.11246 2.00703 2.12385 2.15225 -0.12698 1.89725 -2.23075 0.43775 2.61885 -1.57523 -0.26875 -2.35116 1.81967 0.52784 -1.56282 2.62409 -3.04144 -0.00784 1.67550 -2.51493 -0.43684 -1.33519 0.75757 2.83565 0.00865 -3.12276 3.03175 -0.09966 0.00479 -3.12694 -0.00528 3.12557 0.00017 3.13171 -0.95584 -3.05757 1.13016 1.07320 -1.02853 -3.12398 -3.09749 1.08396 -1.01149 -0.89205 2.25444 -2.95105 0.19544 1.26783 -1.86887 -0.57832 1.48628 -2.60629 -2.66080 -0.59620 1.59441 1.42439 -2.79419 -0.60358 -0.94171 -3.10506 1.18576 1.06896 -1.09439 -3.08675 -3.01889 1.10094 -0.89142 3.06521 0.93929 -1.09234 -1.07735 3.07991 1.04829 0.95363 -1.17230 3.07926 -0.01410 3.13189 3.12267 -0.01453 -3.13278 0.00180 0.01341 -3.13520 1.04552 -3.13946 -1.04609 -3.12526 -1.02706 1.06631 -1.09108 1.00712 3.10049 -3.13209 0.01015 0.00536 -3.13559 -0.00304 3.13664 -3.13750 0.00217 -3.13869 0.00564 0.00225 -3.13660 3.13756 -0.00679 -0.00212 3.13671 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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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-0.00038 -0.00037 -0.00034 0.00096 0.00102 0.00101 0.00070 0.00076 0.00075 0.00074 0.00079 0.00078 0.00110 0.00106 0.00113 0.00101 0.00096 0.00103 0.00104 0.00099 0.00106 0.00030 0.00018 0.00025 0.00013 -0.00017 -0.00020 -0.00012 -0.00015 0.00036 0.00038 0.00037 0.00037 0.00038 0.00038 0.00035 0.00037 0.00037 -0.00015 -0.00009 -0.00003 0.00003 0.00002 0.00006 0.00005 0.00008 -0.00007 -0.00008 -0.00012 -0.00013 0.00007 0.00008 0.00003 0.00005 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00000 -0.00002 0.00003 0.00001 0.00001 0.00000 -0.00003 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00004 0.00003 0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00006 -0.00005 0.00001 -0.00002 0.00001 0.00008 0.00011 0.00009 -0.00007 -0.00007 -0.00007 -0.00008 -0.00010 -0.00001 0.00003 0.00006 0.00003 0.00006 0.00009 0.00013 0.00008 0.00010 0.00005 0.00005 0.00004 -0.00009 -0.00003 0.00002 0.00003 0.00020 0.00019 0.00015 0.00021 0.00019 0.00016 0.00020 0.00018 0.00015 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 0.00021 0.00022 0.00021 0.00021 0.00023 0.00021 0.00019 0.00021 0.00019 0.00020 0.00019 0.00021 0.00017 0.00017 0.00019 0.00018 0.00018 0.00019 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00005 0.00005 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00004 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 3.32155 3.31675 2.66801 2.72059 2.69262 2.70871 2.56887 2.73830 2.55697 2.49775 2.49468 2.57821 2.91888 2.89702 2.88486 2.87908 2.07217 2.06875 2.05951 2.89781 2.07355 2.06933 2.06227 2.05396 2.64953 2.64124 2.89347 2.06591 2.06985 2.63301 2.62780 2.04444 2.06901 2.06580 2.06814 2.62545 2.04295 2.62558 2.04461 2.03716 2.03944 1.91021 1.88062 2.11785 1.91022 2.24907 1.78923 1.79210 1.86584 1.94644 1.91474 1.85794 1.93866 1.93849 1.77545 1.90842 1.89555 2.05119 1.90947 1.91489 1.79195 1.92267 1.88359 1.95990 1.98028 1.91983 2.01355 1.88357 1.87481 1.92657 1.90422 1.85395 1.94203 1.90934 1.88049 1.89420 1.92505 1.91266 2.15714 2.07688 2.04916 1.95519 1.89702 1.92446 1.92054 1.90527 1.85893 2.13222 2.03056 2.12040 2.13261 2.06191 2.08864 1.94306 1.94207 1.93715 1.88065 1.87806 1.87998 2.07978 2.09713 2.10627 2.07185 2.10992 2.10141 1.92616 2.14007 2.21690 2.07934 2.09138 2.11246 2.00703 2.12386 2.15226 -0.12703 1.89719 -2.23080 0.43776 2.61883 -1.57522 -0.26867 -2.35105 1.81976 0.52777 -1.56289 2.62401 -3.04152 -0.00795 1.67549 -2.51490 -0.43678 -1.33517 0.75763 2.83574 0.00878 -3.12268 3.03185 -0.09961 0.00484 -3.12689 -0.00537 3.12554 0.00019 3.13174 -0.95564 -3.05739 1.13032 1.07341 -1.02834 -3.12382 -3.09729 1.08415 -1.01134 -0.89204 2.25443 -2.95106 0.19542 1.26781 -1.86890 -0.57829 1.48631 -2.60625 -2.66077 -0.59617 1.59445 1.42443 -2.79415 -0.60353 -0.94150 -3.10484 1.18597 1.06917 -1.09417 -3.08654 -3.01870 1.10115 -0.89122 3.06541 0.93948 -1.09212 -1.07717 3.08008 1.04847 0.95381 -1.17212 3.07946 -0.01408 3.13188 3.12270 -0.01452 -3.13276 0.00180 0.01341 -3.13521 1.04557 -3.13941 -1.04604 -3.12522 -1.02702 1.06636 -1.09104 1.00716 3.10053 -3.13211 0.01014 0.00535 -3.13558 -0.00304 3.13665 -3.13751 0.00218 -3.13870 0.00564 0.00224 -3.13661 3.13757 -0.00678 -0.00213 3.13670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001003 0.000215 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.185141e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7577 1.7551 1.4118 1.4397 1.4249 1.4334 1.3594 1.449 1.3531 1.3218 1.3201 1.3643 1.5446 1.533 1.5266 1.5235 1.0965 1.0947 1.0898 1.5335 1.0973 1.095 1.0913 1.0869 1.4021 1.3977 1.5312 1.0932 1.0953 1.3933 1.3906 1.0819 1.0949 1.0932 1.0944 1.3893 1.0811 1.3894 1.082 1.078 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 109.4476 107.7516 121.344 109.4476 128.8623 102.515 102.6795 106.9034 111.5246 109.7063 106.4526 111.0777 111.0654 101.7253 109.3437 108.6073 117.5268 109.4048 109.7139 102.6703 110.161 107.9225 112.2948 113.4619 109.9976 115.3687 107.921 107.4175 110.3841 109.1036 106.2231 111.2709 109.397 107.7447 108.5275 110.2994 109.5856 123.5938 118.9975 117.4081 112.024 108.6915 110.2636 110.0383 109.1634 106.5094 122.1662 116.3432 121.4901 122.1893 118.1394 119.6701 111.3292 111.2725 110.9908 107.7532 107.605 107.7147 119.1629 120.1566 120.6805 118.7087 120.8893 120.4019 110.3611 122.6175 127.0185 119.1379 119.827 121.0349 114.9946 121.6879 123.315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 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-179.6559 -0.1739 179.716 -179.7657 0.1242 -179.8338 0.3234 0.1288 -179.7141 179.7691 -0.3891 -0.1213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0479035533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.327563 0.000000 2.923611 6.689010 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4.437061 4.955130 3.261820 1.402069 4.574869 0.000000 4.041369 4.013353 3.540031 2.736459 4.745981 5.773793 6.553530 2.526094 4.285713 3.579173 5.199210 3.500925 1.397685 4.872345 2.392378 0.000000 5.763420 8.196875 4.326641 5.706459 7.012001 6.992369 7.855159 5.465438 3.927611 4.642372 2.541035 6.764513 5.679431 1.531156 5.798386 6.285093 0.000000 2.684089 2.717617 4.309923 4.866141 5.901039 6.489974 8.011222 3.865985 5.532152 5.522997 6.051779 4.529071 2.438864 5.396404 1.393335 2.773825 6.474005 0.000000 4.540517 2.727050 4.714203 4.118863 6.037418 7.019153 7.916318 3.826546 5.527642 4.854181 6.256595 4.706755 2.440897 5.655756 2.784751 1.390572 6.920100 2.418906 0.000000 5.735608 9.103435 3.698863 3.006426 1.353089 2.214404 1.320127 3.262551 3.625058 3.660188 5.055457 2.528049 4.676352 6.184805 5.651331 5.339682 7.535847 6.944555 6.690014 0.000000 3.987372 1.755144 5.007654 4.993939 6.513277 7.310542 8.548108 4.334884 6.040825 5.680469 6.613493 5.112557 2.802784 5.873734 2.399635 2.391712 6.992215 1.389335 1.389401 7.378193 0.000000 5.810070 10.177367 4.070661 4.477978 2.091326 1.321750 1.364330 4.264132 4.022172 4.761963 5.086621 3.483129 5.706340 6.400292 6.326923 6.708151 7.500050 7.704637 8.023291 2.096377 8.444969 0.000000 4.950280 8.635152 2.069428 2.732552 2.828441 2.937898 3.177716 2.823207 1.096547 2.155279 2.156538 3.370723 4.213573 3.511294 5.026201 5.070796 4.690630 6.344970 6.381029 2.977723 6.912787 3.094075 0.000000 5.277914 6.810005 2.786550 2.081998 4.597654 5.366269 5.516532 2.813536 2.190195 1.094735 2.754633 4.217582 3.287106 2.819636 4.387982 3.330189 4.216462 5.270183 4.420367 4.715474 5.268643 5.816714 3.063386 0.000000 6.130331 8.269197 3.238394 2.050325 3.953807 4.730734 4.209431 3.196367 2.200697 1.089849 3.160519 4.114660 4.253826 3.960496 5.480135 4.423798 5.261981 6.561694 5.699684 3.596245 6.639505 4.802666 2.402369 1.789483 0.000000 6.002282 9.021142 3.352058 4.164691 5.254058 5.305355 5.508903 4.392211 2.134006 2.866074 1.097276 5.476382 5.291945 2.174316 5.956526 5.914988 2.808710 7.030303 6.995674 5.374010 7.479779 5.431652 2.481402 2.993390 3.055940 0.000000 4.825829 8.691021 2.700229 4.401197 4.770318 4.492807 5.360610 4.059973 2.125806 3.505218 1.095043 4.943751 4.926500 2.156323 5.244632 5.897747 2.732521 6.386641 6.939708 5.272176 7.136579 4.861504 2.394932 3.788604 4.035444 1.753430 0.000000 4.136417 6.675019 3.362919 2.597180 2.083516 3.269069 3.997958 2.155926 4.159259 3.944674 5.591517 1.091307 2.774446 6.122367 3.617097 3.360426 7.604770 4.689216 4.492655 2.769823 5.041463 4.144264 4.208320 4.603948 4.458557 6.281297 5.926905 0.000000 2.755650 6.687513 2.752115 3.331514 2.059399 2.535511 4.226626 2.175328 3.918553 4.330080 5.112078 1.086910 2.766304 5.618420 2.995623 3.921996 6.955577 4.233873 4.940877 3.342900 5.052876 3.781036 3.967831 4.970567 5.053505 5.986255 5.152596 1.779763 0.000000 3.758316 6.430730 2.551687 4.099172 5.410752 5.571867 6.724329 3.549650 2.778192 3.461796 2.149682 4.872569 3.577743 1.093233 3.644455 4.338702 2.164884 4.430201 5.025661 6.146779 5.048825 6.354197 3.748268 3.123035 4.401302 3.064532 2.517718 5.670798 4.994825 0.000000 5.244258 6.934889 3.323681 3.970207 5.943321 6.327924 6.932810 4.040040 2.868871 2.929802 2.171321 5.521834 4.176145 1.095318 4.695008 4.477881 2.155278 5.389305 5.201780 6.338783 5.604079 6.878253 3.877786 2.213359 3.627573 2.515134 3.067100 6.158619 5.949469 1.753692 0.000000 4.901846 4.869964 3.781398 2.305169 4.673379 5.831585 6.225798 2.679164 4.208588 3.169123 5.234797 3.628499 2.133131 5.076246 3.369513 1.081870 6.533216 3.855680 2.143251 4.993290 3.374312 6.594116 4.913815 2.954120 3.813045 5.784804 6.044965 3.355629 4.303131 4.758526 4.547861 0.000000 6.735961 9.062204 4.958597 6.093364 7.473250 7.460571 8.048017 6.072448 4.260247 4.860337 2.806974 7.371475 6.428005 2.182362 6.707308 6.940036 1.094873 7.421546 7.636600 7.825461 7.846257 7.798736 4.909341 4.438103 5.273774 2.630137 3.077906 8.190217 7.673243 3.081882 2.525047 7.041518 0.000000 6.003694 7.811964 4.971117 6.272943 7.769852 7.823269 8.775953 5.988035 4.751342 5.296342 3.495539 7.354643 5.932113 2.180368 5.916393 6.411002 1.093174 6.365027 6.834780 8.355489 6.799778 8.427341 5.614634 4.697166 5.981278 3.808441 3.745076 8.136000 7.497291 2.512149 2.492737 6.742505 1.767393 0.000000 5.646754 8.666210 4.481772 6.185720 7.067509 6.842236 7.886380 5.761170 4.210852 5.208565 2.801912 6.903719 6.052769 2.177778 6.009602 6.847332 1.094411 6.743643 7.509534 7.684989 7.447071 7.356244 4.823030 4.961308 5.847268 3.177003 2.543255 7.834989 6.961482 2.522740 3.072125 7.179470 1.766721 1.766586 0.000000 2.790891 2.859912 5.006983 5.842675 6.613395 7.046573 8.749999 4.735796 6.285832 6.445678 6.670980 5.278595 3.414800 5.947331 2.150244 3.854897 6.856021 1.081080 3.399506 7.747912 2.152153 8.310383 7.074985 6.199593 7.506936 7.693566 6.874667 5.504083 4.800789 4.908400 6.058900 4.936743 7.869356 6.666832 7.005160 0.000000 5.622204 2.871081 5.619869 4.718072 6.832355 7.899501 8.599753 4.682243 6.282589 5.410465 7.001624 5.551214 3.420103 6.363210 3.866710 2.156187 7.592191 3.398449 1.081961 7.344016 2.150019 8.833492 7.136369 4.884179 6.135825 7.640857 7.771228 5.208549 5.881807 5.840455 5.763189 2.481589 8.228780 7.448035 8.275351 4.292588 0.000000 6.211011 8.935105 4.113126 2.770704 2.136703 3.239077 2.149073 3.403638 3.959623 3.555849 5.437101 2.853678 4.679714 6.453276 5.822885 5.062723 7.868518 7.019123 6.394983 1.078022 7.250269 3.154425 3.490537 4.536025 3.348354 5.679282 5.841760 2.743399 3.828713 6.457268 6.424241 4.531353 8.114737 8.630562 8.154891 7.912467 6.914448 0.000000 6.429372 11.069454 4.820495 5.469332 3.131792 2.100087 2.154888 5.206395 4.701444 5.604472 5.540343 4.469842 6.629454 6.913837 7.142795 7.694063 7.856400 8.523905 8.994982 3.137425 9.347150 1.079223 3.715474 6.639861 5.610211 5.818309 5.136554 5.176570 4.628915 6.910303 7.495722 7.617065 8.109650 8.828860 7.588575 9.055184 9.834847 4.167129 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3483261 0.1544407 0.1337432 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2163.9443552316 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 -0.0474850613 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2168.8725630369 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 -0.0479521206 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2168.2548470602 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 -0.0479716506 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2167.8747605578 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 -0.0479586451 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2167.4242621657 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 -0.0478901530 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2166.6680893465 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 -0.0478292560 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.9246022711 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 -0.0477856141 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.4816663171 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 -0.0477673856 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.1499309446 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 -0.0477559273 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2164.8197036461 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 -0.0477497565 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2164.2207915761 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 -0.0477418497 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2163.4030555739 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 -0.0477410701 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2162.6822294560 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 -0.0477454988 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2163.4793831841 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 -0.0477238327 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2163.1459612433 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 -0.0477334883 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2163.3399224754 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 -0.0477326911 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2162.8266158246 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 -0.0477517101 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2163.0393188212 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 -0.0477427085 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2162.9053920556 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 -0.0477498187 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2162.8681259573 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 -0.0477507556 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2162.8974668155 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 -0.0477498297 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2162.8793078738 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 -0.0477502691 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.43D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.47D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.69201634231 -1816.89272869972 -0.200712357410 -1817.20094263370 -0.308213933983 -1817.22122665906 -0.020284025361 -1817.23825786474 -0.017031205671 -1817.23906257482 -0.000804710081 -1817.23914899195 -0.000086417132 -1817.23915732162 -0.000008329666 -1817.23915788440 -0.000000562787 -1817.23915796188 -0.000000077476 -1817.23915796618 -0.000000004303 -1817.23915796830 -0.000000002119 -1817.23915796837 -0.000000000067 -1817.23915796839 -0.000000000021 -1817.23915796841 -0.000000000019 -1817.23915797 15 1.812063922434e+03 -8.644925104637e+03 2.831422233129e+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. -7.82331294e-01 4.86567861e-01 -9.49509919e-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 -0.002922478 0.003646976 0.013977182 0.000506536 -0.014628075 -0.001405069 -0.006423971 -0.001151344 0.012557695 0.010366645 0.004066197 -0.011204602 0.004137203 -0.009983355 -0.005643932 -0.006793561 -0.004574900 0.017442714 0.000897854 0.014460728 -0.005198341 0.008704031 -0.008364549 0.003278717 -0.006679596 0.008526713 -0.004132826 -0.008864557 0.003404737 -0.007705775 -0.002242655 0.002096011 0.001151188 0.005936401 -0.005764272 0.002381047 0.000283110 -0.000171747 -0.000962453 0.000880227 -0.002569355 -0.000401469 0.000900257 -0.002011645 -0.003479233 0.001163697 0.002194740 -0.005106681 -0.003148021 -0.001409510 0.000430089 -0.001032194 -0.003512235 0.003697992 0.001489880 -0.000708115 -0.005256315 0.007325925 -0.004249145 -0.014939019 -0.000433470 0.006301759 0.000956409 -0.004678482 0.014532779 0.009553127 0.001838782 -0.000517656 0.000400729 0.000701876 -0.001170828 0.001037033 0.000984171 0.000511837 0.000070254 -0.000470336 0.000596425 -0.001328739 0.000452508 0.000228998 0.001500587 -0.000645863 0.000236214 -0.001772617 -0.001918870 -0.000232089 0.000111810 0.001808529 0.000197281 0.001055563 0.000772401 -0.000133002 -0.001302373 -0.000258065 0.002041837 0.000071678 -0.000968409 0.001348063 -0.001834431 -0.000579171 -0.002304371 -0.000099815 -0.000372406 0.000964797 0.001935013 -0.000116230 -0.000301710 0.000424174 0.000210197 -0.000993733 -0.000769141 -0.000606934 -0.000991772 0.000111979 -0.000204961 0.000387318 0.000397853 0.017442714 0.005067254 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.24351977302 -1817.24352201430 -0.000002241283 -1817.24352201681 -0.000000002516 -1817.24352204111 -0.000000024295 -1817.24352204317 -0.000000002060 -1817.24352204338 -0.000000000206 -1817.24352204327 0.000000000106 -1817.24352204343 -0.000000000156 -1817.24352204346 -0.000000000032 -1817.24352204 9 1.811391991146e+03 -8.601711920002e+03 2.810244849208e+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) PT247353.400S Sat Sep 4 16:01:35 2021 -6.20433470e-01 5.53139517e-01 -9.76225157e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.243522 2.888E-9 1.427E-6 6.2762935,-11.3351182,5.0588247,-5.4846808,-0.2285913,-1.591014 C01 [X(C15H17Cl2N3O2)] -0.4040123 -0.5369707 -1.0919492 0.000000405 0.000000082 0.000001007 0.000000794 -0.000000115 0.000001751 -0.000003034 0.000001474 0.000000556 -0.000000162 -0.000001896 -0.000000026 0.000005779 0.000002475 0.000000359 -0.000006364 -0.000001170 -0.000002380 0.000002677 0.000001741 -0.000000785 0.000001740 -0.000000403 -0.000002289 0.000001429 -0.000001548 0.000000231 -0.000000099 0.000000659 0.000000949 0.000000125 -0.000000406 -0.000000652 0.000000590 0.000002394 0.000000683 0.000000240 0.000001948 0.000000208 -0.000000194 -0.000000105 0.000000392 0.000000306 -0.000000006 0.000000917 0.000000082 0.000000089 0.000000820 0.000000332 -0.000000838 0.000000567 0.000000529 0.000000183 0.000001018 0.000000282 -0.000000461 0.000001114 -0.000007055 -0.000001593 -0.000002240 0.000000556 0.000000666 0.000001516 0.000001966 -0.000000200 -0.000001543 -0.000000570 -0.000000064 -0.000000850 -0.000000234 -0.000000871 -0.000000246 -0.000000427 -0.000001130 -0.000001214 -0.000000404 -0.000000403 -0.000000457 -0.000000401 0.000000016 -0.000000494 0.000000372 0.000000209 -0.000000314 0.000000586 0.000000796 -0.000000606 0.000000149 -0.000000365 0.000000466 -0.000000254 -0.000000782 0.000000500 0.000000161 -0.000000456 0.000000244 -0.000000125 -0.000000826 0.000000222 -0.000000118 -0.000000736 0.000000677 0.000000089 -0.000000392 0.000000317 0.000000782 0.000000841 0.000001421 0.000000442 -0.000000415 0.000001120 -0.000000685 0.000000724 -0.000001264 -0.000000286 0.000000886 -0.000001693 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-DUBNIO PAULAPLA Optimization propiconazole_RR CONF221 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 CONF221 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/CONF221/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 1.7577 1.7551 1.4118 1.4397 1.4249 1.4334 1.3594 1.449 1.3531 1.3218 1.3201 1.3643 1.5446 1.533 1.5266 1.5235 1.0965 1.0947 1.0898 1.5335 1.0973 1.095 1.0913 1.0869 1.4021 1.3977 1.5312 1.0932 1.0953 1.3933 1.3906 1.0819 1.0949 1.0932 1.0944 1.3893 1.0811 1.3894 1.082 1.078 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 109.4476 107.7516 121.344 109.4476 128.8623 102.515 102.6795 106.9034 111.5246 109.7063 106.4526 111.0777 111.0654 101.7253 109.3437 108.6073 117.5268 109.4048 109.7139 102.6703 110.161 107.9225 112.2948 113.4619 109.9976 115.3687 107.921 107.4175 110.3841 109.1036 106.2231 111.2709 109.397 107.7447 108.5275 110.2994 109.5856 123.5938 118.9975 117.4081 112.024 108.6915 110.2636 110.0383 109.1634 106.5094 122.1662 116.3432 121.4901 122.1893 118.1394 119.6701 111.3292 111.2725 110.9908 107.7532 107.605 107.7147 119.1629 120.1566 120.6805 118.7087 120.8893 120.4019 110.3611 122.6175 127.0185 119.1379 119.827 121.0349 114.9946 121.6879 123.315 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -7.2753 108.7047 -127.8128 25.0814 150.049 -90.2538 -15.3984 -134.7115 104.2595 30.2431 -89.543 150.3491 -174.2617 -0.4494 95.9991 -144.0947 -25.0292 -76.5008 43.4053 162.4709 0.4959 -178.9207 173.7063 -5.7103 0.2745 -179.1602 -0.3026 179.082 0.0096 179.434 -54.7657 -175.1859 64.7536 61.4898 -58.9304 -178.9909 -177.4733 62.1065 -57.954 -51.1105 129.17 -169.0826 11.1979 72.6412 -107.0783 -33.1355 85.1577 -149.3296 -152.4529 -34.1596 91.353 81.6117 -160.0951 -34.5824 -53.956 -177.9071 67.939 61.247 -62.7041 -176.858 -172.9695 63.0794 -51.0745 175.6239 53.8173 -62.5862 -61.7275 176.4659 60.0625 54.6389 -67.1677 176.4289 -0.8077 179.4439 178.916 -0.8325 -179.4949 0.1029 0.7683 -179.6339 59.904 -179.8779 -59.9366 -179.0644 -58.8462 61.0951 -62.5143 57.7039 177.6451 -179.4556 0.5817 0.3069 -179.6559 -0.1739 179.716 -179.7657 0.1242 -179.8338 0.3234 0.1288 -179.7141 179.7691 -0.3891 -0.1213 179.7204 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00118 0.00201 0.00259 0.00333 0.00382 0.00436 0.00640 0.00766 0.00849 0.01298 0.01746 0.01782 0.02118 0.02294 0.02388 0.02505 0.02710 0.03019 0.03416 0.03602 0.03676 0.03693 0.03808 0.03874 0.04002 0.04249 0.04487 0.04573 0.04605 0.04923 0.05146 0.05235 0.05763 0.05884 0.06976 0.07233 0.07341 0.07816 0.08258 0.08976 0.09246 0.09689 0.09911 0.10443 0.10764 0.11283 0.11458 0.11572 0.11739 0.12153 0.12243 0.12335 0.13891 0.15127 0.15330 0.15946 0.16005 0.16173 0.17520 0.18397 0.19369 0.19823 0.20267 0.20403 0.21368 0.21543 0.22696 0.23280 0.24301 0.24589 0.24765 0.25650 0.25821 0.26142 0.27519 0.28708 0.29385 0.29558 0.30969 0.31097 0.32293 0.32544 0.32684 0.32890 0.33108 0.33197 0.33408 0.33703 0.33920 0.34093 0.34146 0.34660 0.34786 0.35171 0.35994 0.36241 0.36445 0.36679 0.36945 0.37230 0.37884 0.38708 0.41229 0.42662 0.45139 0.45741 0.46332 0.50249 0.50879 0.52028 0.60099 Angle between quadratic step and forces= 68.49 degrees. 1 2 0.00005692 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 3.32154 3.31674 2.66799 2.72060 2.69262 2.70871 2.56886 2.73829 2.55697 2.49775 2.49468 2.57821 2.91888 2.89701 2.88484 2.87906 2.07217 2.06875 2.05952 2.89781 2.07355 2.06933 2.06227 2.05396 2.64953 2.64124 2.89347 2.06591 2.06985 2.63302 2.62780 2.04444 2.06901 2.06580 2.06814 2.62546 2.04294 2.62559 2.04461 2.03717 2.03944 1.91022 1.88062 2.11785 1.91022 2.24907 1.78922 1.79209 1.86582 1.94647 1.91474 1.85795 1.93867 1.93846 1.77544 1.90841 1.89555 2.05123 1.90947 1.91487 1.79194 1.92267 1.88360 1.95991 1.98028 1.91982 2.01356 1.88358 1.87479 1.92657 1.90422 1.85394 1.94204 1.90934 1.88050 1.89416 1.92509 1.91263 2.15712 2.07690 2.04916 1.95519 1.89702 1.92446 1.92053 1.90526 1.85894 2.13220 2.03057 2.12040 2.13261 2.06192 2.08864 1.94306 1.94207 1.93716 1.88065 1.87806 1.87998 2.07978 2.09713 2.10627 2.07186 2.10992 2.10141 1.92616 2.14008 2.21689 2.07935 2.09138 2.11246 2.00703 2.12385 2.15225 -0.12698 1.89725 -2.23075 0.43775 2.61885 -1.57523 -0.26875 -2.35116 1.81967 0.52784 -1.56282 2.62409 -3.04144 -0.00784 1.67550 -2.51493 -0.43684 -1.33519 0.75757 2.83565 0.00865 -3.12276 3.03175 -0.09966 0.00479 -3.12694 -0.00528 3.12557 0.00017 3.13171 -0.95584 -3.05757 1.13016 1.07320 -1.02853 -3.12398 -3.09749 1.08396 -1.01149 -0.89205 2.25444 -2.95105 0.19544 1.26783 -1.86887 -0.57832 1.48628 -2.60629 -2.66080 -0.59620 1.59441 1.42439 -2.79419 -0.60358 -0.94171 -3.10506 1.18576 1.06896 -1.09439 -3.08675 -3.01889 1.10094 -0.89142 3.06521 0.93929 -1.09234 -1.07735 3.07991 1.04829 0.95363 -1.17230 3.07926 -0.01410 3.13189 3.12267 -0.01453 -3.13278 0.00180 0.01341 -3.13520 1.04552 -3.13946 -1.04609 -3.12526 -1.02706 1.06631 -1.09108 1.00712 3.10049 -3.13209 0.01015 0.00536 -3.13559 -0.00304 3.13664 -3.13750 0.00217 -3.13869 0.00564 0.00225 -3.13660 3.13756 -0.00679 -0.00212 3.13671 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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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0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00003 -0.00005 -0.00004 -0.00004 -0.00005 -0.00002 -0.00002 -0.00002 0.00006 0.00002 0.00004 -0.00000 0.00003 0.00002 -0.00004 0.00001 0.00000 0.00002 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -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 -0.00003 -0.00003 -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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00003 -0.00005 -0.00004 -0.00004 -0.00005 -0.00002 -0.00002 -0.00002 0.00006 0.00002 0.00004 -0.00000 0.00003 0.00002 -0.00004 0.00001 0.00000 0.00002 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -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 -0.00003 -0.00003 -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 3.32154 3.31674 2.66800 2.72059 2.69262 2.70871 2.56886 2.73829 2.55697 2.49775 2.49468 2.57821 2.91888 2.89701 2.88484 2.87906 2.07217 2.06875 2.05952 2.89781 2.07355 2.06933 2.06227 2.05396 2.64953 2.64124 2.89347 2.06591 2.06985 2.63302 2.62780 2.04444 2.06901 2.06580 2.06814 2.62546 2.04294 2.62559 2.04461 2.03717 2.03944 1.91022 1.88062 2.11784 1.91022 2.24908 1.78922 1.79209 1.86582 1.94647 1.91473 1.85795 1.93867 1.93846 1.77544 1.90841 1.89556 2.05123 1.90947 1.91486 1.79193 1.92267 1.88360 1.95991 1.98029 1.91982 2.01357 1.88358 1.87479 1.92657 1.90422 1.85394 1.94205 1.90934 1.88050 1.89416 1.92509 1.91262 2.15712 2.07689 2.04916 1.95519 1.89703 1.92446 1.92053 1.90526 1.85894 2.13221 2.03057 2.12040 2.13261 2.06192 2.08863 1.94306 1.94207 1.93716 1.88065 1.87806 1.87998 2.07978 2.09713 2.10627 2.07186 2.10992 2.10141 1.92616 2.14009 2.21688 2.07935 2.09138 2.11246 2.00704 2.12385 2.15225 -0.12701 1.89722 -2.23078 0.43778 2.61888 -1.57520 -0.26873 -2.35114 1.81969 0.52784 -1.56282 2.62409 -3.04147 -0.00789 1.67546 -2.51497 -0.43689 -1.33521 0.75755 2.83563 0.00871 -3.12274 3.03178 -0.09967 0.00482 -3.12692 -0.00532 3.12558 0.00017 3.13173 -0.95581 -3.05753 1.13021 1.07324 -1.02849 -3.12394 -3.09746 1.08400 -1.01145 -0.89205 2.25443 -2.95105 0.19544 1.26783 -1.86887 -0.57834 1.48626 -2.60631 -2.66082 -0.59622 1.59439 1.42438 -2.79420 -0.60359 -0.94174 -3.10510 1.18573 1.06893 -1.09443 -3.08678 -3.01892 1.10091 -0.89145 3.06514 0.93922 -1.09241 -1.07741 3.07985 1.04822 0.95356 -1.17237 3.07919 -0.01410 3.13188 3.12267 -0.01453 -3.13277 0.00180 0.01341 -3.13520 1.04549 -3.13949 -1.04612 -3.12529 -1.02709 1.06628 -1.09111 1.00709 3.10046 -3.13209 0.01015 0.00536 -3.13559 -0.00304 3.13664 -3.13750 0.00217 -3.13869 0.00565 0.00225 -3.13660 3.13756 -0.00679 -0.00212 3.13671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000269 0.000057 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.689617e-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 1.7577 1.7551 1.4118 1.4397 1.4249 1.4334 1.3594 1.449 1.3531 1.3218 1.3201 1.3643 1.5446 1.533 1.5266 1.5235 1.0965 1.0947 1.0898 1.5335 1.0973 1.095 1.0913 1.0869 1.4021 1.3977 1.5312 1.0932 1.0953 1.3933 1.3906 1.0819 1.0949 1.0932 1.0944 1.3893 1.0811 1.3894 1.082 1.078 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 109.4476 107.7516 121.344 109.4476 128.8623 102.515 102.6795 106.9034 111.5246 109.7063 106.4526 111.0777 111.0654 101.7253 109.3437 108.6073 117.5268 109.4048 109.7139 102.6703 110.161 107.9225 112.2948 113.4619 109.9976 115.3687 107.921 107.4175 110.3841 109.1036 106.2231 111.2709 109.397 107.7447 108.5275 110.2994 109.5856 123.5938 118.9975 117.4081 112.024 108.6915 110.2636 110.0383 109.1634 106.5094 122.1662 116.3432 121.4901 122.1893 118.1394 119.6701 111.3292 111.2725 110.9908 107.7532 107.605 107.7147 119.1629 120.1566 120.6805 118.7087 120.8893 120.4019 110.3611 122.6175 127.0185 119.1379 119.827 121.0349 114.9946 121.6879 123.315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -7.2753 108.7047 -127.8128 25.0814 150.049 -90.2538 -15.3984 -134.7115 104.2595 30.2431 -89.543 150.3491 -174.2617 -0.4494 95.9991 -144.0947 -25.0292 -76.5008 43.4053 162.4709 0.4959 -178.9207 173.7063 -5.7103 0.2745 -179.1602 -0.3026 179.082 0.0096 179.434 -54.7657 -175.1859 64.7536 61.4898 -58.9304 -178.9909 -177.4733 62.1065 -57.954 -51.1105 129.17 -169.0826 11.1979 72.6412 -107.0783 -33.1355 85.1577 -149.3296 -152.4529 -34.1596 91.353 81.6117 -160.0951 -34.5824 -53.956 -177.9071 67.939 61.247 -62.7041 -176.858 -172.9695 63.0794 -51.0745 175.6239 53.8173 -62.5862 -61.7275 176.4659 60.0625 54.6389 -67.1677 176.4289 -0.8077 179.4439 178.916 -0.8325 -179.4949 0.1029 0.7683 -179.6339 59.904 -179.8779 -59.9366 -179.0644 -58.8462 61.0951 -62.5143 57.7039 177.6451 -179.4556 0.5817 0.3069 -179.6559 -0.1739 179.716 -179.7657 0.1242 -179.8338 0.3234 0.1288 -179.7141 179.7691 -0.3891 -0.1213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2162.8793078738 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 -0.0477502691 0.000000 5.383395 0.000000 3.019922 6.716382 0.000000 4.593153 6.697578 2.278900 0.000000 4.460896 8.237659 2.863783 2.837098 0.000000 4.534220 9.018378 3.195927 3.918828 1.359382 0.000000 6.493224 10.288912 4.392805 4.096452 2.194672 2.265464 0.000000 3.193080 6.089953 1.411838 1.424872 2.471732 3.338927 4.305380 0.000000 4.428590 7.727678 1.439678 2.311928 3.278748 3.587592 4.102564 2.327970 0.000000 5.110880 7.333651 2.301397 1.433389 3.630921 4.399822 4.422534 2.308741 1.526592 0.000000 4.917336 8.174088 2.418035 3.689066 4.677884 4.713403 5.329328 3.603397 1.523535 2.607960 0.000000 3.450138 6.818280 2.445264 2.379649 1.449040 2.448860 3.603891 1.544605 3.346619 3.491504 4.721912 0.000000 2.771139 4.557891 2.408971 2.439591 3.821119 4.653954 5.789924 1.533033 3.482421 3.270400 4.421748 2.537366 0.000000 4.748897 7.258525 2.934606 4.188284 5.658621 5.820189 6.653924 3.974259 2.583515 3.205822 1.533454 5.332188 4.255180 0.000000 1.757681 4.013032 2.989478 3.760363 4.572947 5.124523 6.665582 2.587381 4.292693 4.437061 4.955130 3.261820 1.402069 4.574869 0.000000 4.041369 4.013353 3.540031 2.736459 4.745981 5.773793 6.553530 2.526094 4.285713 3.579173 5.199210 3.500925 1.397685 4.872345 2.392378 0.000000 5.763420 8.196875 4.326641 5.706459 7.012001 6.992369 7.855159 5.465438 3.927611 4.642372 2.541035 6.764513 5.679431 1.531156 5.798386 6.285093 0.000000 2.684089 2.717617 4.309923 4.866141 5.901039 6.489974 8.011222 3.865985 5.532152 5.522997 6.051779 4.529071 2.438864 5.396404 1.393335 2.773825 6.474005 0.000000 4.540517 2.727050 4.714203 4.118863 6.037418 7.019153 7.916318 3.826546 5.527642 4.854181 6.256595 4.706755 2.440897 5.655756 2.784751 1.390572 6.920100 2.418906 0.000000 5.735608 9.103435 3.698863 3.006426 1.353089 2.214404 1.320127 3.262551 3.625058 3.660188 5.055457 2.528049 4.676352 6.184805 5.651331 5.339682 7.535847 6.944555 6.690014 0.000000 3.987372 1.755144 5.007654 4.993939 6.513277 7.310542 8.548108 4.334884 6.040825 5.680469 6.613493 5.112557 2.802784 5.873734 2.399635 2.391712 6.992215 1.389335 1.389401 7.378193 0.000000 5.810070 10.177367 4.070661 4.477978 2.091326 1.321750 1.364330 4.264132 4.022172 4.761963 5.086621 3.483129 5.706340 6.400292 6.326923 6.708151 7.500050 7.704637 8.023291 2.096377 8.444969 0.000000 4.950280 8.635152 2.069428 2.732552 2.828441 2.937898 3.177716 2.823207 1.096547 2.155279 2.156538 3.370723 4.213573 3.511294 5.026201 5.070796 4.690630 6.344970 6.381029 2.977723 6.912787 3.094075 0.000000 5.277914 6.810005 2.786550 2.081998 4.597654 5.366269 5.516532 2.813536 2.190195 1.094735 2.754633 4.217582 3.287106 2.819636 4.387982 3.330189 4.216462 5.270183 4.420367 4.715474 5.268643 5.816714 3.063386 0.000000 6.130331 8.269197 3.238394 2.050325 3.953807 4.730734 4.209431 3.196367 2.200697 1.089849 3.160519 4.114660 4.253826 3.960496 5.480135 4.423798 5.261981 6.561694 5.699684 3.596245 6.639505 4.802666 2.402369 1.789483 0.000000 6.002282 9.021142 3.352058 4.164691 5.254058 5.305355 5.508903 4.392211 2.134006 2.866074 1.097276 5.476382 5.291945 2.174316 5.956526 5.914988 2.808710 7.030303 6.995674 5.374010 7.479779 5.431652 2.481402 2.993390 3.055940 0.000000 4.825829 8.691021 2.700229 4.401197 4.770318 4.492807 5.360610 4.059973 2.125806 3.505218 1.095043 4.943751 4.926500 2.156323 5.244632 5.897747 2.732521 6.386641 6.939708 5.272176 7.136579 4.861504 2.394932 3.788604 4.035444 1.753430 0.000000 4.136417 6.675019 3.362919 2.597180 2.083516 3.269069 3.997958 2.155926 4.159259 3.944674 5.591517 1.091307 2.774446 6.122367 3.617097 3.360426 7.604770 4.689216 4.492655 2.769823 5.041463 4.144264 4.208320 4.603948 4.458557 6.281297 5.926905 0.000000 2.755650 6.687513 2.752115 3.331514 2.059399 2.535511 4.226626 2.175328 3.918553 4.330080 5.112078 1.086910 2.766304 5.618420 2.995623 3.921996 6.955577 4.233873 4.940877 3.342900 5.052876 3.781036 3.967831 4.970567 5.053505 5.986255 5.152596 1.779763 0.000000 3.758316 6.430730 2.551687 4.099172 5.410752 5.571867 6.724329 3.549650 2.778192 3.461796 2.149682 4.872569 3.577743 1.093233 3.644455 4.338702 2.164884 4.430201 5.025661 6.146779 5.048825 6.354197 3.748268 3.123035 4.401302 3.064532 2.517718 5.670798 4.994825 0.000000 5.244258 6.934889 3.323681 3.970207 5.943321 6.327924 6.932810 4.040040 2.868871 2.929802 2.171321 5.521834 4.176145 1.095318 4.695008 4.477881 2.155278 5.389305 5.201780 6.338783 5.604079 6.878253 3.877786 2.213359 3.627573 2.515134 3.067100 6.158619 5.949469 1.753692 0.000000 4.901846 4.869964 3.781398 2.305169 4.673379 5.831585 6.225798 2.679164 4.208588 3.169123 5.234797 3.628499 2.133131 5.076246 3.369513 1.081870 6.533216 3.855680 2.143251 4.993290 3.374312 6.594116 4.913815 2.954120 3.813045 5.784804 6.044965 3.355629 4.303131 4.758526 4.547861 0.000000 6.735961 9.062204 4.958597 6.093364 7.473250 7.460571 8.048017 6.072448 4.260247 4.860337 2.806974 7.371475 6.428005 2.182362 6.707308 6.940036 1.094873 7.421546 7.636600 7.825461 7.846257 7.798736 4.909341 4.438103 5.273774 2.630137 3.077906 8.190217 7.673243 3.081882 2.525047 7.041518 0.000000 6.003694 7.811964 4.971117 6.272943 7.769852 7.823269 8.775953 5.988035 4.751342 5.296342 3.495539 7.354643 5.932113 2.180368 5.916393 6.411002 1.093174 6.365027 6.834780 8.355489 6.799778 8.427341 5.614634 4.697166 5.981278 3.808441 3.745076 8.136000 7.497291 2.512149 2.492737 6.742505 1.767393 0.000000 5.646754 8.666210 4.481772 6.185720 7.067509 6.842236 7.886380 5.761170 4.210852 5.208565 2.801912 6.903719 6.052769 2.177778 6.009602 6.847332 1.094411 6.743643 7.509534 7.684989 7.447071 7.356244 4.823030 4.961308 5.847268 3.177003 2.543255 7.834989 6.961482 2.522740 3.072125 7.179470 1.766721 1.766586 0.000000 2.790891 2.859912 5.006983 5.842675 6.613395 7.046573 8.749999 4.735796 6.285832 6.445678 6.670980 5.278595 3.414800 5.947331 2.150244 3.854897 6.856021 1.081080 3.399506 7.747912 2.152153 8.310383 7.074985 6.199593 7.506936 7.693566 6.874667 5.504083 4.800789 4.908400 6.058900 4.936743 7.869356 6.666832 7.005160 0.000000 5.622204 2.871081 5.619869 4.718072 6.832355 7.899501 8.599753 4.682243 6.282589 5.410465 7.001624 5.551214 3.420103 6.363210 3.866710 2.156187 7.592191 3.398449 1.081961 7.344016 2.150019 8.833492 7.136369 4.884179 6.135825 7.640857 7.771228 5.208549 5.881807 5.840455 5.763189 2.481589 8.228780 7.448035 8.275351 4.292588 0.000000 6.211011 8.935105 4.113126 2.770704 2.136703 3.239077 2.149073 3.403638 3.959623 3.555849 5.437101 2.853678 4.679714 6.453276 5.822885 5.062723 7.868518 7.019123 6.394983 1.078022 7.250269 3.154425 3.490537 4.536025 3.348354 5.679282 5.841760 2.743399 3.828713 6.457268 6.424241 4.531353 8.114737 8.630562 8.154891 7.912467 6.914448 0.000000 6.429372 11.069454 4.820495 5.469332 3.131792 2.100087 2.154888 5.206395 4.701444 5.604472 5.540343 4.469842 6.629454 6.913837 7.142795 7.694063 7.856400 8.523905 8.994982 3.137425 9.347150 1.079223 3.715474 6.639861 5.610211 5.818309 5.136554 5.176570 4.628915 6.910303 7.495722 7.617065 8.109650 8.828860 7.588575 9.055184 9.834847 4.167129 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3483261 0.1544407 0.1337432 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.43D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.47D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24352204350 -1817.24352204 1 1.811391991787e+03 -8.601711920242e+03 2.810244848806e+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. 12050 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 78.41% 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= 2.59D+02 6.46D+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= 5.77D+01 1.19D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 5.52D-01 5.41D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.92D-03 2.91D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 8.43D-06 2.40D-04. 106 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.68D-08 1.19D-05. 45 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.44D-11 3.46D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 3.45D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.00D-14 Solved reduced A of dimension 739 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.067 3.716 176.789 6.644 6.585 206.081 391.761 10.129 240.987 8.216 14.722 360.450 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT120270.600S Sat Sep 4 18:10:37 2021 -6.20432748e-01 5.53140011e-01 -9.76224885e-01 2.86066713e+02 3.71573533e+00 1.76788632e+02 6.64395363e+00 6.58499159e+00 2.06081463e+02 -3.4576 -2.3676 -0.7043 -0.0019 -0.0014 -0.0009 18.4629 32.5583 38.4517 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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-0.000000413 -0.000000655 0.000000580 0.000002367 0.000000675 0.000000234 0.000001931 0.000000235 -0.000000186 -0.000000115 0.000000397 0.000000312 0.000000029 0.000000866 0.000000081 0.000000120 0.000000836 0.000000336 -0.000000839 0.000000568 0.000000532 0.000000198 0.000001015 0.000000284 -0.000000435 0.000001107 -0.000007057 -0.000001581 -0.000002252 0.000000556 0.000000616 0.000001524 0.000001968 -0.000000209 -0.000001535 -0.000000572 -0.000000068 -0.000000851 -0.000000228 -0.000000862 -0.000000241 -0.000000426 -0.000001134 -0.000001209 -0.000000404 -0.000000402 -0.000000456 -0.000000401 0.000000016 -0.000000497 0.000000375 0.000000209 -0.000000316 0.000000586 0.000000798 -0.000000606 0.000000143 -0.000000358 0.000000460 -0.000000255 -0.000000780 0.000000503 0.000000160 -0.000000463 0.000000248 -0.000000127 -0.000000826 0.000000221 -0.000000119 -0.000000735 0.000000677 0.000000088 -0.000000392 0.000000315 0.000000782 0.000000837 0.000001421 0.000000444 -0.000000422 0.000001111 -0.000000682 0.000000721 -0.000001272 -0.000000283 0.000000879 -0.000001701 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 4-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/CONF221/ #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 CONF221 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 2162.8793078738 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 -0.0477502691 0.000000 5.383395 0.000000 3.019922 6.716382 0.000000 4.593153 6.697578 2.278900 0.000000 4.460896 8.237659 2.863783 2.837098 0.000000 4.534220 9.018378 3.195927 3.918828 1.359382 0.000000 6.493224 10.288912 4.392805 4.096452 2.194672 2.265464 0.000000 3.193080 6.089953 1.411838 1.424872 2.471732 3.338927 4.305380 0.000000 4.428590 7.727678 1.439678 2.311928 3.278748 3.587592 4.102564 2.327970 0.000000 5.110880 7.333651 2.301397 1.433389 3.630921 4.399822 4.422534 2.308741 1.526592 0.000000 4.917336 8.174088 2.418035 3.689066 4.677884 4.713403 5.329328 3.603397 1.523535 2.607960 0.000000 3.450138 6.818280 2.445264 2.379649 1.449040 2.448860 3.603891 1.544605 3.346619 3.491504 4.721912 0.000000 2.771139 4.557891 2.408971 2.439591 3.821119 4.653954 5.789924 1.533033 3.482421 3.270400 4.421748 2.537366 0.000000 4.748897 7.258525 2.934606 4.188284 5.658621 5.820189 6.653924 3.974259 2.583515 3.205822 1.533454 5.332188 4.255180 0.000000 1.757681 4.013032 2.989478 3.760363 4.572947 5.124523 6.665582 2.587381 4.292693 4.437061 4.955130 3.261820 1.402069 4.574869 0.000000 4.041369 4.013353 3.540031 2.736459 4.745981 5.773793 6.553530 2.526094 4.285713 3.579173 5.199210 3.500925 1.397685 4.872345 2.392378 0.000000 5.763420 8.196875 4.326641 5.706459 7.012001 6.992369 7.855159 5.465438 3.927611 4.642372 2.541035 6.764513 5.679431 1.531156 5.798386 6.285093 0.000000 2.684089 2.717617 4.309923 4.866141 5.901039 6.489974 8.011222 3.865985 5.532152 5.522997 6.051779 4.529071 2.438864 5.396404 1.393335 2.773825 6.474005 0.000000 4.540517 2.727050 4.714203 4.118863 6.037418 7.019153 7.916318 3.826546 5.527642 4.854181 6.256595 4.706755 2.440897 5.655756 2.784751 1.390572 6.920100 2.418906 0.000000 5.735608 9.103435 3.698863 3.006426 1.353089 2.214404 1.320127 3.262551 3.625058 3.660188 5.055457 2.528049 4.676352 6.184805 5.651331 5.339682 7.535847 6.944555 6.690014 0.000000 3.987372 1.755144 5.007654 4.993939 6.513277 7.310542 8.548108 4.334884 6.040825 5.680469 6.613493 5.112557 2.802784 5.873734 2.399635 2.391712 6.992215 1.389335 1.389401 7.378193 0.000000 5.810070 10.177367 4.070661 4.477978 2.091326 1.321750 1.364330 4.264132 4.022172 4.761963 5.086621 3.483129 5.706340 6.400292 6.326923 6.708151 7.500050 7.704637 8.023291 2.096377 8.444969 0.000000 4.950280 8.635152 2.069428 2.732552 2.828441 2.937898 3.177716 2.823207 1.096547 2.155279 2.156538 3.370723 4.213573 3.511294 5.026201 5.070796 4.690630 6.344970 6.381029 2.977723 6.912787 3.094075 0.000000 5.277914 6.810005 2.786550 2.081998 4.597654 5.366269 5.516532 2.813536 2.190195 1.094735 2.754633 4.217582 3.287106 2.819636 4.387982 3.330189 4.216462 5.270183 4.420367 4.715474 5.268643 5.816714 3.063386 0.000000 6.130331 8.269197 3.238394 2.050325 3.953807 4.730734 4.209431 3.196367 2.200697 1.089849 3.160519 4.114660 4.253826 3.960496 5.480135 4.423798 5.261981 6.561694 5.699684 3.596245 6.639505 4.802666 2.402369 1.789483 0.000000 6.002282 9.021142 3.352058 4.164691 5.254058 5.305355 5.508903 4.392211 2.134006 2.866074 1.097276 5.476382 5.291945 2.174316 5.956526 5.914988 2.808710 7.030303 6.995674 5.374010 7.479779 5.431652 2.481402 2.993390 3.055940 0.000000 4.825829 8.691021 2.700229 4.401197 4.770318 4.492807 5.360610 4.059973 2.125806 3.505218 1.095043 4.943751 4.926500 2.156323 5.244632 5.897747 2.732521 6.386641 6.939708 5.272176 7.136579 4.861504 2.394932 3.788604 4.035444 1.753430 0.000000 4.136417 6.675019 3.362919 2.597180 2.083516 3.269069 3.997958 2.155926 4.159259 3.944674 5.591517 1.091307 2.774446 6.122367 3.617097 3.360426 7.604770 4.689216 4.492655 2.769823 5.041463 4.144264 4.208320 4.603948 4.458557 6.281297 5.926905 0.000000 2.755650 6.687513 2.752115 3.331514 2.059399 2.535511 4.226626 2.175328 3.918553 4.330080 5.112078 1.086910 2.766304 5.618420 2.995623 3.921996 6.955577 4.233873 4.940877 3.342900 5.052876 3.781036 3.967831 4.970567 5.053505 5.986255 5.152596 1.779763 0.000000 3.758316 6.430730 2.551687 4.099172 5.410752 5.571867 6.724329 3.549650 2.778192 3.461796 2.149682 4.872569 3.577743 1.093233 3.644455 4.338702 2.164884 4.430201 5.025661 6.146779 5.048825 6.354197 3.748268 3.123035 4.401302 3.064532 2.517718 5.670798 4.994825 0.000000 5.244258 6.934889 3.323681 3.970207 5.943321 6.327924 6.932810 4.040040 2.868871 2.929802 2.171321 5.521834 4.176145 1.095318 4.695008 4.477881 2.155278 5.389305 5.201780 6.338783 5.604079 6.878253 3.877786 2.213359 3.627573 2.515134 3.067100 6.158619 5.949469 1.753692 0.000000 4.901846 4.869964 3.781398 2.305169 4.673379 5.831585 6.225798 2.679164 4.208588 3.169123 5.234797 3.628499 2.133131 5.076246 3.369513 1.081870 6.533216 3.855680 2.143251 4.993290 3.374312 6.594116 4.913815 2.954120 3.813045 5.784804 6.044965 3.355629 4.303131 4.758526 4.547861 0.000000 6.735961 9.062204 4.958597 6.093364 7.473250 7.460571 8.048017 6.072448 4.260247 4.860337 2.806974 7.371475 6.428005 2.182362 6.707308 6.940036 1.094873 7.421546 7.636600 7.825461 7.846257 7.798736 4.909341 4.438103 5.273774 2.630137 3.077906 8.190217 7.673243 3.081882 2.525047 7.041518 0.000000 6.003694 7.811964 4.971117 6.272943 7.769852 7.823269 8.775953 5.988035 4.751342 5.296342 3.495539 7.354643 5.932113 2.180368 5.916393 6.411002 1.093174 6.365027 6.834780 8.355489 6.799778 8.427341 5.614634 4.697166 5.981278 3.808441 3.745076 8.136000 7.497291 2.512149 2.492737 6.742505 1.767393 0.000000 5.646754 8.666210 4.481772 6.185720 7.067509 6.842236 7.886380 5.761170 4.210852 5.208565 2.801912 6.903719 6.052769 2.177778 6.009602 6.847332 1.094411 6.743643 7.509534 7.684989 7.447071 7.356244 4.823030 4.961308 5.847268 3.177003 2.543255 7.834989 6.961482 2.522740 3.072125 7.179470 1.766721 1.766586 0.000000 2.790891 2.859912 5.006983 5.842675 6.613395 7.046573 8.749999 4.735796 6.285832 6.445678 6.670980 5.278595 3.414800 5.947331 2.150244 3.854897 6.856021 1.081080 3.399506 7.747912 2.152153 8.310383 7.074985 6.199593 7.506936 7.693566 6.874667 5.504083 4.800789 4.908400 6.058900 4.936743 7.869356 6.666832 7.005160 0.000000 5.622204 2.871081 5.619869 4.718072 6.832355 7.899501 8.599753 4.682243 6.282589 5.410465 7.001624 5.551214 3.420103 6.363210 3.866710 2.156187 7.592191 3.398449 1.081961 7.344016 2.150019 8.833492 7.136369 4.884179 6.135825 7.640857 7.771228 5.208549 5.881807 5.840455 5.763189 2.481589 8.228780 7.448035 8.275351 4.292588 0.000000 6.211011 8.935105 4.113126 2.770704 2.136703 3.239077 2.149073 3.403638 3.959623 3.555849 5.437101 2.853678 4.679714 6.453276 5.822885 5.062723 7.868518 7.019123 6.394983 1.078022 7.250269 3.154425 3.490537 4.536025 3.348354 5.679282 5.841760 2.743399 3.828713 6.457268 6.424241 4.531353 8.114737 8.630562 8.154891 7.912467 6.914448 0.000000 6.429372 11.069454 4.820495 5.469332 3.131792 2.100087 2.154888 5.206395 4.701444 5.604472 5.540343 4.469842 6.629454 6.913837 7.142795 7.694063 7.856400 8.523905 8.994982 3.137425 9.347150 1.079223 3.715474 6.639861 5.610211 5.818309 5.136554 5.176570 4.628915 6.910303 7.495722 7.617065 8.109650 8.828860 7.588575 9.055184 9.834847 4.167129 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3483261 0.1544407 0.1337432 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.43D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.47D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24352204339 -1817.24352204 1 1.811391990983e+03 -8.601711919075e+03 2.810244848444e+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. PT906.400S Sat Sep 4 18:11:37 2021 GINC-DUBNIO PAULAPLA 04-Sep-2021 0 Wavefunction propiconazole_RR CONF221 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.243522 RMSD=5.274e-09 Dipole=-0.4040121,-0.5369715,-1.0919497 Quadrupole=6.2762926,-11.3351161,5.0588235,-5.4846822,-0.2285929,-1.591014 PG=C01 [X(C15H17Cl2N3O2)] 0 0.0028391118 -1.0980851791 2.3610012311 0 0.8298189787 -5.4067192893 -0.7587295692 0 -0.7581811756 1.0240635362 0.3517079486 0 0.4429081431 1.2297816897 -1.5740251181 0 1.561223526 2.6871176455 0.5880728897 0 1.0696726254 3.2616472266 1.7177684851 0 1.4280585137 4.827136362 0.1199163272 0 0.4527480211 0.6519970181 -0.2715933585 0 -1.45456114 1.9703469667 -0.480322557 0 -0.901773974 1.6335134921 -1.8628755352 0 -2.9556615772 1.8212660506 -0.2667087291 0 1.6743012964 1.2479937479 0.4621651188 0 0.5470071668 -0.876270798 -0.3471143018 0 -3.5093017033 0.4044009436 -0.4602439108 0 0.3552727736 -1.7207711177 0.7555431239 0 0.8451312148 -1.4769551152 -1.5734192109 0 -5.0005685994 0.3196965962 -0.123513026 0 0.4400962364 -3.1062548523 0.6346189636 0 0.9366195843 -2.8567928837 -1.7195986442 0 1.7605992313 3.6398601879 -0.3518110171 0 0.7274703017 -3.6612116177 -0.6062239711 0 1.0124214842 4.5401386149 1.3873050959 0 -1.1395435048 2.9821862572 -0.1986113491 0 -1.4477653373 0.8132949723 -2.3399297931 0 -0.8576247711 2.4915552787 -2.5333874826 0 -3.4637567929 2.5251226696 -0.9378566912 0 -3.17663136 2.1563162409 0.7521304294 0 2.5733832884 1.003410852 -0.1059739743 0 1.7520175216 0.8329300089 1.4636918331 0 -2.9425440173 -0.2828106354 0.1735410111 0 -3.3546310579 0.0744890377 -1.4931793342 0 1.0013536298 -0.8360579502 -2.4309090863 0 -5.5907958466 0.9885327178 -0.7583642705 0 -5.3817542967 -0.6952512505 -0.2635407342 0 -5.1842049217 0.60373606 0.9173205218 0 0.2829049943 -3.737420292 1.4981320754 0 1.1642370298 -3.299720983 -2.680143012 0 2.1311877013 3.4140664531 -1.3386300538 0 0.6691196944 5.2906141766 2.0827569711 Gaussian 16 4-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=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/CONF221/ #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 CONF221 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 2162.8793078738 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 -0.0477502691 0.000000 5.383395 0.000000 3.019922 6.716382 0.000000 4.593153 6.697578 2.278900 0.000000 4.460896 8.237659 2.863783 2.837098 0.000000 4.534220 9.018378 3.195927 3.918828 1.359382 0.000000 6.493224 10.288912 4.392805 4.096452 2.194672 2.265464 0.000000 3.193080 6.089953 1.411838 1.424872 2.471732 3.338927 4.305380 0.000000 4.428590 7.727678 1.439678 2.311928 3.278748 3.587592 4.102564 2.327970 0.000000 5.110880 7.333651 2.301397 1.433389 3.630921 4.399822 4.422534 2.308741 1.526592 0.000000 4.917336 8.174088 2.418035 3.689066 4.677884 4.713403 5.329328 3.603397 1.523535 2.607960 0.000000 3.450138 6.818280 2.445264 2.379649 1.449040 2.448860 3.603891 1.544605 3.346619 3.491504 4.721912 0.000000 2.771139 4.557891 2.408971 2.439591 3.821119 4.653954 5.789924 1.533033 3.482421 3.270400 4.421748 2.537366 0.000000 4.748897 7.258525 2.934606 4.188284 5.658621 5.820189 6.653924 3.974259 2.583515 3.205822 1.533454 5.332188 4.255180 0.000000 1.757681 4.013032 2.989478 3.760363 4.572947 5.124523 6.665582 2.587381 4.292693 4.437061 4.955130 3.261820 1.402069 4.574869 0.000000 4.041369 4.013353 3.540031 2.736459 4.745981 5.773793 6.553530 2.526094 4.285713 3.579173 5.199210 3.500925 1.397685 4.872345 2.392378 0.000000 5.763420 8.196875 4.326641 5.706459 7.012001 6.992369 7.855159 5.465438 3.927611 4.642372 2.541035 6.764513 5.679431 1.531156 5.798386 6.285093 0.000000 2.684089 2.717617 4.309923 4.866141 5.901039 6.489974 8.011222 3.865985 5.532152 5.522997 6.051779 4.529071 2.438864 5.396404 1.393335 2.773825 6.474005 0.000000 4.540517 2.727050 4.714203 4.118863 6.037418 7.019153 7.916318 3.826546 5.527642 4.854181 6.256595 4.706755 2.440897 5.655756 2.784751 1.390572 6.920100 2.418906 0.000000 5.735608 9.103435 3.698863 3.006426 1.353089 2.214404 1.320127 3.262551 3.625058 3.660188 5.055457 2.528049 4.676352 6.184805 5.651331 5.339682 7.535847 6.944555 6.690014 0.000000 3.987372 1.755144 5.007654 4.993939 6.513277 7.310542 8.548108 4.334884 6.040825 5.680469 6.613493 5.112557 2.802784 5.873734 2.399635 2.391712 6.992215 1.389335 1.389401 7.378193 0.000000 5.810070 10.177367 4.070661 4.477978 2.091326 1.321750 1.364330 4.264132 4.022172 4.761963 5.086621 3.483129 5.706340 6.400292 6.326923 6.708151 7.500050 7.704637 8.023291 2.096377 8.444969 0.000000 4.950280 8.635152 2.069428 2.732552 2.828441 2.937898 3.177716 2.823207 1.096547 2.155279 2.156538 3.370723 4.213573 3.511294 5.026201 5.070796 4.690630 6.344970 6.381029 2.977723 6.912787 3.094075 0.000000 5.277914 6.810005 2.786550 2.081998 4.597654 5.366269 5.516532 2.813536 2.190195 1.094735 2.754633 4.217582 3.287106 2.819636 4.387982 3.330189 4.216462 5.270183 4.420367 4.715474 5.268643 5.816714 3.063386 0.000000 6.130331 8.269197 3.238394 2.050325 3.953807 4.730734 4.209431 3.196367 2.200697 1.089849 3.160519 4.114660 4.253826 3.960496 5.480135 4.423798 5.261981 6.561694 5.699684 3.596245 6.639505 4.802666 2.402369 1.789483 0.000000 6.002282 9.021142 3.352058 4.164691 5.254058 5.305355 5.508903 4.392211 2.134006 2.866074 1.097276 5.476382 5.291945 2.174316 5.956526 5.914988 2.808710 7.030303 6.995674 5.374010 7.479779 5.431652 2.481402 2.993390 3.055940 0.000000 4.825829 8.691021 2.700229 4.401197 4.770318 4.492807 5.360610 4.059973 2.125806 3.505218 1.095043 4.943751 4.926500 2.156323 5.244632 5.897747 2.732521 6.386641 6.939708 5.272176 7.136579 4.861504 2.394932 3.788604 4.035444 1.753430 0.000000 4.136417 6.675019 3.362919 2.597180 2.083516 3.269069 3.997958 2.155926 4.159259 3.944674 5.591517 1.091307 2.774446 6.122367 3.617097 3.360426 7.604770 4.689216 4.492655 2.769823 5.041463 4.144264 4.208320 4.603948 4.458557 6.281297 5.926905 0.000000 2.755650 6.687513 2.752115 3.331514 2.059399 2.535511 4.226626 2.175328 3.918553 4.330080 5.112078 1.086910 2.766304 5.618420 2.995623 3.921996 6.955577 4.233873 4.940877 3.342900 5.052876 3.781036 3.967831 4.970567 5.053505 5.986255 5.152596 1.779763 0.000000 3.758316 6.430730 2.551687 4.099172 5.410752 5.571867 6.724329 3.549650 2.778192 3.461796 2.149682 4.872569 3.577743 1.093233 3.644455 4.338702 2.164884 4.430201 5.025661 6.146779 5.048825 6.354197 3.748268 3.123035 4.401302 3.064532 2.517718 5.670798 4.994825 0.000000 5.244258 6.934889 3.323681 3.970207 5.943321 6.327924 6.932810 4.040040 2.868871 2.929802 2.171321 5.521834 4.176145 1.095318 4.695008 4.477881 2.155278 5.389305 5.201780 6.338783 5.604079 6.878253 3.877786 2.213359 3.627573 2.515134 3.067100 6.158619 5.949469 1.753692 0.000000 4.901846 4.869964 3.781398 2.305169 4.673379 5.831585 6.225798 2.679164 4.208588 3.169123 5.234797 3.628499 2.133131 5.076246 3.369513 1.081870 6.533216 3.855680 2.143251 4.993290 3.374312 6.594116 4.913815 2.954120 3.813045 5.784804 6.044965 3.355629 4.303131 4.758526 4.547861 0.000000 6.735961 9.062204 4.958597 6.093364 7.473250 7.460571 8.048017 6.072448 4.260247 4.860337 2.806974 7.371475 6.428005 2.182362 6.707308 6.940036 1.094873 7.421546 7.636600 7.825461 7.846257 7.798736 4.909341 4.438103 5.273774 2.630137 3.077906 8.190217 7.673243 3.081882 2.525047 7.041518 0.000000 6.003694 7.811964 4.971117 6.272943 7.769852 7.823269 8.775953 5.988035 4.751342 5.296342 3.495539 7.354643 5.932113 2.180368 5.916393 6.411002 1.093174 6.365027 6.834780 8.355489 6.799778 8.427341 5.614634 4.697166 5.981278 3.808441 3.745076 8.136000 7.497291 2.512149 2.492737 6.742505 1.767393 0.000000 5.646754 8.666210 4.481772 6.185720 7.067509 6.842236 7.886380 5.761170 4.210852 5.208565 2.801912 6.903719 6.052769 2.177778 6.009602 6.847332 1.094411 6.743643 7.509534 7.684989 7.447071 7.356244 4.823030 4.961308 5.847268 3.177003 2.543255 7.834989 6.961482 2.522740 3.072125 7.179470 1.766721 1.766586 0.000000 2.790891 2.859912 5.006983 5.842675 6.613395 7.046573 8.749999 4.735796 6.285832 6.445678 6.670980 5.278595 3.414800 5.947331 2.150244 3.854897 6.856021 1.081080 3.399506 7.747912 2.152153 8.310383 7.074985 6.199593 7.506936 7.693566 6.874667 5.504083 4.800789 4.908400 6.058900 4.936743 7.869356 6.666832 7.005160 0.000000 5.622204 2.871081 5.619869 4.718072 6.832355 7.899501 8.599753 4.682243 6.282589 5.410465 7.001624 5.551214 3.420103 6.363210 3.866710 2.156187 7.592191 3.398449 1.081961 7.344016 2.150019 8.833492 7.136369 4.884179 6.135825 7.640857 7.771228 5.208549 5.881807 5.840455 5.763189 2.481589 8.228780 7.448035 8.275351 4.292588 0.000000 6.211011 8.935105 4.113126 2.770704 2.136703 3.239077 2.149073 3.403638 3.959623 3.555849 5.437101 2.853678 4.679714 6.453276 5.822885 5.062723 7.868518 7.019123 6.394983 1.078022 7.250269 3.154425 3.490537 4.536025 3.348354 5.679282 5.841760 2.743399 3.828713 6.457268 6.424241 4.531353 8.114737 8.630562 8.154891 7.912467 6.914448 0.000000 6.429372 11.069454 4.820495 5.469332 3.131792 2.100087 2.154888 5.206395 4.701444 5.604472 5.540343 4.469842 6.629454 6.913837 7.142795 7.694063 7.856400 8.523905 8.994982 3.137425 9.347150 1.079223 3.715474 6.639861 5.610211 5.818309 5.136554 5.176570 4.628915 6.910303 7.495722 7.617065 8.109650 8.828860 7.588575 9.055184 9.834847 4.167129 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3483261 0.1544407 0.1337432 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.43D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.47D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24352204339 -1817.24352204 1 1.811391990983e+03 -8.601711919075e+03 2.810244848444e+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 4.9637 249.78 0.0052 0.000 87 90 0.38478 87 91 0.14696 89 90 -0.21209 89 91 0.51426 -1817.06110848 2 Singlet-A 5.3690 230.92 0.0198 0.000 85 90 0.18682 86 90 0.12982 88 90 0.62464 89 90 -0.21632 3 Singlet-A 5.4502 227.48 0.0002 0.000 85 91 0.17808 86 91 0.11143 88 91 0.64811 89 91 -0.14208 4 Singlet-A 5.4776 226.35 0.1070 0.000 87 90 0.15769 87 91 -0.27597 88 90 0.18929 88 91 0.10196 89 90 0.54958 89 91 0.19397 5 Singlet-A 5.7758 214.66 0.0025 0.000 83 90 0.12892 85 90 0.40627 86 90 0.48066 87 90 0.14189 88 90 -0.22980 6 Singlet-A 5.8365 212.43 0.0025 0.000 83 91 0.11393 85 91 0.38752 86 91 0.41439 87 91 0.16903 88 91 -0.19347 89 92 0.24948 89 93 0.10243 7 Singlet-A 5.8450 212.12 0.0034 0.000 85 91 -0.17055 86 91 -0.18032 88 92 0.10712 89 92 0.56598 89 93 0.22837 89 94 0.12750 8 Singlet-A 5.8894 210.52 0.0014 0.000 85 90 0.44451 85 91 -0.10395 85 92 -0.10010 85 93 0.14034 86 90 -0.36759 86 92 0.17809 86 93 -0.24058 9 Singlet-A 6.0390 205.31 0.1886 0.000 84 90 -0.31344 85 91 -0.24085 86 91 0.40635 87 91 -0.29741 89 90 -0.14994 89 91 0.10864 10 Singlet-A 6.0428 205.18 0.1575 0.000 84 90 -0.26370 85 91 0.42297 86 91 -0.28501 87 90 -0.14030 87 91 -0.27959 89 90 -0.11854 89 91 0.12477 PT59212.600S Sat Sep 4 19:13:25 2021 GINC-DUBNIO PAULAPLA 04-Sep-2021 0 Electronic spectrum propiconazole_RR CONF221 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.243522 RMSD=5.286e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 0.0028391118 -1.0980851791 2.3610012311 0 0.8298189787 -5.4067192893 -0.7587295692 0 -0.7581811756 1.0240635362 0.3517079486 0 0.4429081431 1.2297816897 -1.5740251181 0 1.561223526 2.6871176455 0.5880728897 0 1.0696726254 3.2616472266 1.7177684851 0 1.4280585137 4.827136362 0.1199163272 0 0.4527480211 0.6519970181 -0.2715933585 0 -1.45456114 1.9703469667 -0.480322557 0 -0.901773974 1.6335134921 -1.8628755352 0 -2.9556615772 1.8212660506 -0.2667087291 0 1.6743012964 1.2479937479 0.4621651188 0 0.5470071668 -0.876270798 -0.3471143018 0 -3.5093017033 0.4044009436 -0.4602439108 0 0.3552727736 -1.7207711177 0.7555431239 0 0.8451312148 -1.4769551152 -1.5734192109 0 -5.0005685994 0.3196965962 -0.123513026 0 0.4400962364 -3.1062548523 0.6346189636 0 0.9366195843 -2.8567928837 -1.7195986442 0 1.7605992313 3.6398601879 -0.3518110171 0 0.7274703017 -3.6612116177 -0.6062239711 0 1.0124214842 4.5401386149 1.3873050959 0 -1.1395435048 2.9821862572 -0.1986113491 0 -1.4477653373 0.8132949723 -2.3399297931 0 -0.8576247711 2.4915552787 -2.5333874826 0 -3.4637567929 2.5251226696 -0.9378566912 0 -3.17663136 2.1563162409 0.7521304294 0 2.5733832884 1.003410852 -0.1059739743 0 1.7520175216 0.8329300089 1.4636918331 0 -2.9425440173 -0.2828106354 0.1735410111 0 -3.3546310579 0.0744890377 -1.4931793342 0 1.0013536298 -0.8360579502 -2.4309090863 0 -5.5907958466 0.9885327178 -0.7583642705 0 -5.3817542967 -0.6952512505 -0.2635407342 0 -5.1842049217 0.60373606 0.9173205218 0 0.2829049943 -3.737420292 1.4981320754 0 1.1642370298 -3.299720983 -2.680143012 0 2.1311877013 3.4140664531 -1.3386300538 0 0.6691196944 5.2906141766 2.0827569711 Gaussian 16 4-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=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/CONF221/ #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 CONF221 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 2162.8793078738 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 -0.0477502691 0.000000 5.383395 0.000000 3.019922 6.716382 0.000000 4.593153 6.697578 2.278900 0.000000 4.460896 8.237659 2.863783 2.837098 0.000000 4.534220 9.018378 3.195927 3.918828 1.359382 0.000000 6.493224 10.288912 4.392805 4.096452 2.194672 2.265464 0.000000 3.193080 6.089953 1.411838 1.424872 2.471732 3.338927 4.305380 0.000000 4.428590 7.727678 1.439678 2.311928 3.278748 3.587592 4.102564 2.327970 0.000000 5.110880 7.333651 2.301397 1.433389 3.630921 4.399822 4.422534 2.308741 1.526592 0.000000 4.917336 8.174088 2.418035 3.689066 4.677884 4.713403 5.329328 3.603397 1.523535 2.607960 0.000000 3.450138 6.818280 2.445264 2.379649 1.449040 2.448860 3.603891 1.544605 3.346619 3.491504 4.721912 0.000000 2.771139 4.557891 2.408971 2.439591 3.821119 4.653954 5.789924 1.533033 3.482421 3.270400 4.421748 2.537366 0.000000 4.748897 7.258525 2.934606 4.188284 5.658621 5.820189 6.653924 3.974259 2.583515 3.205822 1.533454 5.332188 4.255180 0.000000 1.757681 4.013032 2.989478 3.760363 4.572947 5.124523 6.665582 2.587381 4.292693 4.437061 4.955130 3.261820 1.402069 4.574869 0.000000 4.041369 4.013353 3.540031 2.736459 4.745981 5.773793 6.553530 2.526094 4.285713 3.579173 5.199210 3.500925 1.397685 4.872345 2.392378 0.000000 5.763420 8.196875 4.326641 5.706459 7.012001 6.992369 7.855159 5.465438 3.927611 4.642372 2.541035 6.764513 5.679431 1.531156 5.798386 6.285093 0.000000 2.684089 2.717617 4.309923 4.866141 5.901039 6.489974 8.011222 3.865985 5.532152 5.522997 6.051779 4.529071 2.438864 5.396404 1.393335 2.773825 6.474005 0.000000 4.540517 2.727050 4.714203 4.118863 6.037418 7.019153 7.916318 3.826546 5.527642 4.854181 6.256595 4.706755 2.440897 5.655756 2.784751 1.390572 6.920100 2.418906 0.000000 5.735608 9.103435 3.698863 3.006426 1.353089 2.214404 1.320127 3.262551 3.625058 3.660188 5.055457 2.528049 4.676352 6.184805 5.651331 5.339682 7.535847 6.944555 6.690014 0.000000 3.987372 1.755144 5.007654 4.993939 6.513277 7.310542 8.548108 4.334884 6.040825 5.680469 6.613493 5.112557 2.802784 5.873734 2.399635 2.391712 6.992215 1.389335 1.389401 7.378193 0.000000 5.810070 10.177367 4.070661 4.477978 2.091326 1.321750 1.364330 4.264132 4.022172 4.761963 5.086621 3.483129 5.706340 6.400292 6.326923 6.708151 7.500050 7.704637 8.023291 2.096377 8.444969 0.000000 4.950280 8.635152 2.069428 2.732552 2.828441 2.937898 3.177716 2.823207 1.096547 2.155279 2.156538 3.370723 4.213573 3.511294 5.026201 5.070796 4.690630 6.344970 6.381029 2.977723 6.912787 3.094075 0.000000 5.277914 6.810005 2.786550 2.081998 4.597654 5.366269 5.516532 2.813536 2.190195 1.094735 2.754633 4.217582 3.287106 2.819636 4.387982 3.330189 4.216462 5.270183 4.420367 4.715474 5.268643 5.816714 3.063386 0.000000 6.130331 8.269197 3.238394 2.050325 3.953807 4.730734 4.209431 3.196367 2.200697 1.089849 3.160519 4.114660 4.253826 3.960496 5.480135 4.423798 5.261981 6.561694 5.699684 3.596245 6.639505 4.802666 2.402369 1.789483 0.000000 6.002282 9.021142 3.352058 4.164691 5.254058 5.305355 5.508903 4.392211 2.134006 2.866074 1.097276 5.476382 5.291945 2.174316 5.956526 5.914988 2.808710 7.030303 6.995674 5.374010 7.479779 5.431652 2.481402 2.993390 3.055940 0.000000 4.825829 8.691021 2.700229 4.401197 4.770318 4.492807 5.360610 4.059973 2.125806 3.505218 1.095043 4.943751 4.926500 2.156323 5.244632 5.897747 2.732521 6.386641 6.939708 5.272176 7.136579 4.861504 2.394932 3.788604 4.035444 1.753430 0.000000 4.136417 6.675019 3.362919 2.597180 2.083516 3.269069 3.997958 2.155926 4.159259 3.944674 5.591517 1.091307 2.774446 6.122367 3.617097 3.360426 7.604770 4.689216 4.492655 2.769823 5.041463 4.144264 4.208320 4.603948 4.458557 6.281297 5.926905 0.000000 2.755650 6.687513 2.752115 3.331514 2.059399 2.535511 4.226626 2.175328 3.918553 4.330080 5.112078 1.086910 2.766304 5.618420 2.995623 3.921996 6.955577 4.233873 4.940877 3.342900 5.052876 3.781036 3.967831 4.970567 5.053505 5.986255 5.152596 1.779763 0.000000 3.758316 6.430730 2.551687 4.099172 5.410752 5.571867 6.724329 3.549650 2.778192 3.461796 2.149682 4.872569 3.577743 1.093233 3.644455 4.338702 2.164884 4.430201 5.025661 6.146779 5.048825 6.354197 3.748268 3.123035 4.401302 3.064532 2.517718 5.670798 4.994825 0.000000 5.244258 6.934889 3.323681 3.970207 5.943321 6.327924 6.932810 4.040040 2.868871 2.929802 2.171321 5.521834 4.176145 1.095318 4.695008 4.477881 2.155278 5.389305 5.201780 6.338783 5.604079 6.878253 3.877786 2.213359 3.627573 2.515134 3.067100 6.158619 5.949469 1.753692 0.000000 4.901846 4.869964 3.781398 2.305169 4.673379 5.831585 6.225798 2.679164 4.208588 3.169123 5.234797 3.628499 2.133131 5.076246 3.369513 1.081870 6.533216 3.855680 2.143251 4.993290 3.374312 6.594116 4.913815 2.954120 3.813045 5.784804 6.044965 3.355629 4.303131 4.758526 4.547861 0.000000 6.735961 9.062204 4.958597 6.093364 7.473250 7.460571 8.048017 6.072448 4.260247 4.860337 2.806974 7.371475 6.428005 2.182362 6.707308 6.940036 1.094873 7.421546 7.636600 7.825461 7.846257 7.798736 4.909341 4.438103 5.273774 2.630137 3.077906 8.190217 7.673243 3.081882 2.525047 7.041518 0.000000 6.003694 7.811964 4.971117 6.272943 7.769852 7.823269 8.775953 5.988035 4.751342 5.296342 3.495539 7.354643 5.932113 2.180368 5.916393 6.411002 1.093174 6.365027 6.834780 8.355489 6.799778 8.427341 5.614634 4.697166 5.981278 3.808441 3.745076 8.136000 7.497291 2.512149 2.492737 6.742505 1.767393 0.000000 5.646754 8.666210 4.481772 6.185720 7.067509 6.842236 7.886380 5.761170 4.210852 5.208565 2.801912 6.903719 6.052769 2.177778 6.009602 6.847332 1.094411 6.743643 7.509534 7.684989 7.447071 7.356244 4.823030 4.961308 5.847268 3.177003 2.543255 7.834989 6.961482 2.522740 3.072125 7.179470 1.766721 1.766586 0.000000 2.790891 2.859912 5.006983 5.842675 6.613395 7.046573 8.749999 4.735796 6.285832 6.445678 6.670980 5.278595 3.414800 5.947331 2.150244 3.854897 6.856021 1.081080 3.399506 7.747912 2.152153 8.310383 7.074985 6.199593 7.506936 7.693566 6.874667 5.504083 4.800789 4.908400 6.058900 4.936743 7.869356 6.666832 7.005160 0.000000 5.622204 2.871081 5.619869 4.718072 6.832355 7.899501 8.599753 4.682243 6.282589 5.410465 7.001624 5.551214 3.420103 6.363210 3.866710 2.156187 7.592191 3.398449 1.081961 7.344016 2.150019 8.833492 7.136369 4.884179 6.135825 7.640857 7.771228 5.208549 5.881807 5.840455 5.763189 2.481589 8.228780 7.448035 8.275351 4.292588 0.000000 6.211011 8.935105 4.113126 2.770704 2.136703 3.239077 2.149073 3.403638 3.959623 3.555849 5.437101 2.853678 4.679714 6.453276 5.822885 5.062723 7.868518 7.019123 6.394983 1.078022 7.250269 3.154425 3.490537 4.536025 3.348354 5.679282 5.841760 2.743399 3.828713 6.457268 6.424241 4.531353 8.114737 8.630562 8.154891 7.912467 6.914448 0.000000 6.429372 11.069454 4.820495 5.469332 3.131792 2.100087 2.154888 5.206395 4.701444 5.604472 5.540343 4.469842 6.629454 6.913837 7.142795 7.694063 7.856400 8.523905 8.994982 3.137425 9.347150 1.079223 3.715474 6.639861 5.610211 5.818309 5.136554 5.176570 4.628915 6.910303 7.495722 7.617065 8.109650 8.828860 7.588575 9.055184 9.834847 4.167129 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3483261 0.1544407 0.1337432 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= 1.05D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.64D-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= 1132 1129 1129 1129 1132 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24797091983 -1817.31520080833 -0.067229888500 -1817.31495601348 0.000244794847 -1817.31573245608 -0.000776442595 -1817.31575956633 -0.000027110256 -1817.31576658095 -0.000007014621 -1817.31576772684 -0.000001145888 -1817.31576780140 -0.000000074556 -1817.31576781293 -0.000000011533 -1817.31576781416 -0.000000001233 -1817.31576781424 -0.000000000078 -1817.31576781410 0.000000000147 -1817.31576781 12 1.811070107343e+03 -8.601853015617e+03 2.810635582855e+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. PT51077.900S Sat Sep 4 20:06:42 2021 GINC-DUBNIO PAULAPLA 04-Sep-2021 0 Single Point propiconazole_RR CONF221 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3157678 RMSD=8.176e-09 Dipole=-0.3849707,-0.5267164,-1.0637402 Quadrupole=6.2637494,-11.2589426,4.9951932,-5.3030993,-0.3047263,-1.5711861 PG=C01 [X(C15H17Cl2N3O2)] 0 0.0028391118 -1.0980851791 2.3610012311 0 0.8298189787 -5.4067192893 -0.7587295692 0 -0.7581811756 1.0240635362 0.3517079486 0 0.4429081431 1.2297816897 -1.5740251181 0 1.561223526 2.6871176455 0.5880728897 0 1.0696726254 3.2616472266 1.7177684851 0 1.4280585137 4.827136362 0.1199163272 0 0.4527480211 0.6519970181 -0.2715933585 0 -1.45456114 1.9703469667 -0.480322557 0 -0.901773974 1.6335134921 -1.8628755352 0 -2.9556615772 1.8212660506 -0.2667087291 0 1.6743012964 1.2479937479 0.4621651188 0 0.5470071668 -0.876270798 -0.3471143018 0 -3.5093017033 0.4044009436 -0.4602439108 0 0.3552727736 -1.7207711177 0.7555431239 0 0.8451312148 -1.4769551152 -1.5734192109 0 -5.0005685994 0.3196965962 -0.123513026 0 0.4400962364 -3.1062548523 0.6346189636 0 0.9366195843 -2.8567928837 -1.7195986442 0 1.7605992313 3.6398601879 -0.3518110171 0 0.7274703017 -3.6612116177 -0.6062239711 0 1.0124214842 4.5401386149 1.3873050959 0 -1.1395435048 2.9821862572 -0.1986113491 0 -1.4477653373 0.8132949723 -2.3399297931 0 -0.8576247711 2.4915552787 -2.5333874826 0 -3.4637567929 2.5251226696 -0.9378566912 0 -3.17663136 2.1563162409 0.7521304294 0 2.5733832884 1.003410852 -0.1059739743 0 1.7520175216 0.8329300089 1.4636918331 0 -2.9425440173 -0.2828106354 0.1735410111 0 -3.3546310579 0.0744890377 -1.4931793342 0 1.0013536298 -0.8360579502 -2.4309090863 0 -5.5907958466 0.9885327178 -0.7583642705 0 -5.3817542967 -0.6952512505 -0.2635407342 0 -5.1842049217 0.60373606 0.9173205218 0 0.2829049943 -3.737420292 1.4981320754 0 1.1642370298 -3.299720983 -2.680143012 0 2.1311877013 3.4140664531 -1.3386300538 0 0.6691196944 5.2906141766 2.0827569711