Gaussian 16 GINC-DEPAZ14 PAULAPLA Optimization myclobutanil CONF39 gas EM64L-G16RevC.01 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 550 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C15H17ClN4)] C1[X(C15H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 271.64029999999985 0 1 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2588642/Gau-7540.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2588642/" chk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF39/opt-b3ly #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 myclobutanil CONF39 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 35 14 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 14.0030740 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 2 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 (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 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7246 1.3395 1.4358 1.3441 1.3097 1.306 1.3496 1.1499 1.5461 1.5566 1.5254 1.4642 1.5262 1.0927 1.0904 1.0887 1.0906 1.5248 1.0942 1.0943 1.3898 1.3924 1.5222 1.0912 1.0942 1.3864 1.0822 1.3838 1.0827 1.0914 1.0912 1.0898 1.3837 1.0811 1.3858 1.0811 1.0792 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 121.1854 109.4919 129.3209 102.6625 102.7671 111.182 113.6096 108.3585 106.2379 106.7862 110.4595 116.6934 108.1129 107.8404 109.9837 108.1531 105.4686 114.8926 107.5086 108.733 108.9583 108.8549 107.6631 117.0538 106.2734 109.6489 108.4137 109.5337 105.22 122.495 119.3103 118.1517 111.6738 110.6463 109.7665 109.0979 109.6042 105.8829 121.1717 120.4906 118.3308 121.3189 120.669 118.0084 111.4269 111.2579 111.4065 107.4493 107.585 107.5079 119.5801 120.095 120.3248 119.4408 120.2695 120.2894 110.1722 123.2583 126.5689 119.909 119.7628 120.3282 114.9059 121.8001 123.2927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 5 5 12 12 6 6 4 4 -1 -2 177.8468 estimate D2E/DX2|estimate D2E/DX2 179.7538 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 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 16 179.529 -0.0186 -90.8618 30.6004 146.8917 88.587 -149.9509 -33.6595 -0.1041 179.6261 -179.6039 0.1263 0.1362 179.7476 0.173 -179.5461 -0.1977 -179.8026 -169.7151 65.7484 -47.8338 70.5057 -54.0308 -167.613 -52.6545 -177.191 69.2268 60.4169 -60.2524 -177.4024 -175.5115 63.8192 -53.3308 -57.5987 -178.268 64.582 -129.5177 52.9101 107.9332 -69.639 -7.5159 174.9118 -66.7973 171.9661 58.7238 56.7836 -64.4531 -177.6953 171.4853 50.2486 -62.9936 -171.0792 67.1863 -49.3121 -50.9696 -172.7041 70.7975 63.3423 -58.3922 -174.8906 -178.6467 2.3206 -1.0477 179.9196 178.5986 -2.1118 0.921 -179.7894 60.7598 -59.1288 -179.0782 -176.6162 63.4952 -56.4542 -61.1008 179.0105 59.0612 0.4587 -179.3895 179.5118 -0.3365 -0.2045 179.579 -179.5125 0.2711 -179.7915 0.2878 0.0563 -179.8643 179.6668 -0.4125 -0.1167 179.8041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 570 A 550 A 873 570 1622.7203400492 37 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= 550 RedAO= T EigKep= 1.06D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.84D-07 NBFU= 548 Berny optimization. local minimum Step number 14 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00227 0.00382 0.00413 0.00474 0.00482 0.00558 0.01517 0.01722 0.02191 0.02241 0.02251 0.02269 0.02283 0.02290 0.02291 0.02296 0.02582 0.02610 0.03158 0.03630 0.03795 0.04067 0.04623 0.04753 0.04892 0.04954 0.05283 0.05452 0.05538 0.05587 0.06478 0.07090 0.07592 0.08139 0.08384 0.09000 0.09090 0.09655 0.09978 0.12146 0.12716 0.12747 0.13132 0.15427 0.15990 0.16000 0.16000 0.16003 0.16007 0.16026 0.16062 0.16160 0.18310 0.18799 0.20495 0.21907 0.22004 0.22105 0.22783 0.23358 0.23802 0.24988 0.25325 0.26312 0.27571 0.28179 0.28916 0.29521 0.29983 0.30386 0.32226 0.33992 0.34324 0.34353 0.34404 0.34481 0.34586 0.34663 0.34721 0.34806 0.35046 0.35136 0.35654 0.35804 0.35856 0.35862 0.35872 0.36107 0.36518 0.36968 0.38587 0.42723 0.43321 0.43564 0.47329 0.47570 0.48197 0.48462 0.51651 0.52465 0.54793 0.60649 0.68350 1.34627 -1.03274123e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.31798 2.57449 2.73962 2.56051 2.49774 2.49251 2.57451 2.17861 2.94810 2.96846 2.90488 2.77790 2.90289 2.06628 2.06270 2.05623 2.06188 2.89978 2.07153 2.07174 2.63823 2.64463 2.89362 2.06428 2.07243 2.63351 2.04694 2.62686 2.04725 2.06866 2.06843 2.06585 2.62562 2.04528 2.63081 2.04530 2.03898 2.03944 2.10689 1.90871 2.26728 1.78843 1.79573 1.93026 1.98210 1.88989 1.86109 1.86833 1.92911 2.03810 1.88091 1.86867 1.92379 1.89470 1.84791 2.00474 1.86144 1.90138 1.89906 1.90126 1.89305 2.03718 1.86049 1.91128 1.88938 1.91203 1.84297 2.13532 2.08133 2.06642 1.95429 1.92662 1.90692 1.90691 1.91523 1.85103 2.11329 2.09763 2.07213 2.11545 2.10311 2.06447 1.94134 1.93697 1.94323 1.87756 1.88178 1.88012 2.08261 2.10299 2.09759 2.08082 2.10573 2.09661 1.92454 2.14580 2.21278 2.08945 2.08609 2.10764 2.00736 2.12365 2.15215 3.10727 3.13353 3.12072 0.00338 -1.67484 0.43057 2.47052 1.43693 -2.74085 -0.70090 -0.00444 3.12552 -3.11886 0.01110 -0.00135 3.13300 0.00335 -3.12606 -0.00122 -3.13543 -3.02005 1.08789 -0.89322 1.17162 -1.00363 -2.98475 -0.97802 3.12991 1.14880 0.95351 -1.13108 3.09140 3.11630 1.03170 -1.02900 -1.10177 3.09682 1.03612 -2.20684 0.95148 1.94596 -1.17891 -0.07886 3.07946 -1.26002 2.91021 0.92440 0.89335 -1.21961 3.07777 2.91000 0.79705 -1.18876 -3.01245 1.14208 -0.88699 -0.91481 -3.04347 1.21065 1.08669 -1.04196 -3.07104 3.14081 0.01754 -0.01738 -3.14064 3.14094 -0.01959 0.01541 3.13806 1.04641 -1.04330 -3.13751 -3.09687 1.09659 -0.99761 -1.07428 3.11919 1.02499 0.00688 -3.13115 3.13040 -0.00763 -0.00294 3.13273 -3.12600 0.00967 -3.13619 0.00608 0.00184 -3.13906 3.13426 -0.00802 -0.00144 3.13947 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 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 -0.00002 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 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0.00001 0.00002 0.00004 0.00007 0.00009 0.00014 0.00007 0.00009 0.00013 0.00012 0.00014 0.00018 -0.00005 -0.00007 -0.00003 -0.00004 -0.00004 -0.00006 0.00003 0.00002 0.00004 0.00004 0.00003 0.00005 -0.00001 -0.00003 -0.00000 -0.00013 -0.00013 -0.00013 -0.00009 -0.00009 -0.00010 -0.00014 -0.00014 -0.00015 0.00002 0.00001 0.00003 0.00003 -0.00001 -0.00003 -0.00003 -0.00004 -0.00011 -0.00011 -0.00011 -0.00009 -0.00009 -0.00009 -0.00010 -0.00011 -0.00011 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00008 0.00002 -0.00002 -0.00003 -0.00002 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -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 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00001 0.00005 -0.00013 -0.00016 -0.00015 -0.00020 -0.00023 -0.00023 0.00001 -0.00000 0.00008 0.00006 -0.00009 0.00001 -0.00006 -0.00005 0.00009 -0.00000 0.00012 0.00011 0.00011 0.00014 0.00013 0.00013 0.00011 0.00009 0.00010 0.00010 0.00011 0.00013 0.00011 0.00013 0.00015 0.00012 0.00014 0.00016 -0.00024 -0.00016 -0.00022 -0.00015 -0.00023 -0.00015 0.00032 0.00030 0.00032 0.00034 0.00033 0.00034 0.00031 0.00029 0.00031 -0.00005 -0.00005 -0.00005 -0.00004 -0.00003 -0.00004 -0.00005 -0.00005 -0.00005 0.00008 0.00009 0.00001 0.00002 -0.00008 -0.00006 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 3.31805 2.57452 2.73960 2.56048 2.49772 2.49251 2.57450 2.17861 2.94808 2.96848 2.90490 2.77789 2.90288 2.06628 2.06271 2.05623 2.06188 2.89977 2.07154 2.07174 2.63824 2.64463 2.89362 2.06428 2.07243 2.63351 2.04694 2.62688 2.04725 2.06866 2.06843 2.06585 2.62560 2.04527 2.63079 2.04529 2.03899 2.03944 2.10685 1.90871 2.26732 1.78842 1.79573 1.93025 1.98213 1.88987 1.86106 1.86833 1.92913 2.03810 1.88093 1.86868 1.92378 1.89468 1.84789 2.00475 1.86143 1.90140 1.89905 1.90126 1.89304 2.03721 1.86049 1.91127 1.88938 1.91202 1.84296 2.13531 2.08133 2.06642 1.95428 1.92663 1.90693 1.90691 1.91523 1.85103 2.11329 2.09762 2.07213 2.11545 2.10310 2.06448 1.94134 1.93698 1.94324 1.87756 1.88178 1.88012 2.08258 2.10300 2.09760 2.08080 2.10574 2.09663 1.92454 2.14581 2.21277 2.08943 2.08607 2.10768 2.00737 2.12364 2.15215 3.10727 3.13356 3.12071 0.00343 -1.67497 0.43041 2.47037 1.43673 -2.74108 -0.70112 -0.00444 3.12552 -3.11878 0.01117 -0.00144 3.13301 0.00329 -3.12610 -0.00112 -3.13544 -3.01993 1.08799 -0.89311 1.17176 -1.00351 -2.98461 -0.97791 3.13001 1.14890 0.95361 -1.13097 3.09153 3.11641 1.03184 -1.02885 -1.10165 3.09696 1.03628 -2.20708 0.95132 1.94573 -1.17905 -0.07908 3.07931 -1.25970 2.91051 0.92472 0.89369 -1.21928 3.07811 2.91031 0.79735 -1.18845 -3.01250 1.14204 -0.88704 -0.91485 -3.04350 1.21061 1.08664 -1.04201 -3.07109 3.14089 0.01764 -0.01737 -3.14062 3.14086 -0.01966 0.01541 3.13808 1.04640 -1.04332 -3.13752 -3.09688 1.09658 -0.99762 -1.07429 3.11917 1.02497 0.00688 -3.13115 3.13039 -0.00764 -0.00295 3.13272 -3.12603 0.00965 -3.13620 0.00608 0.00184 -3.13907 3.13427 -0.00800 -0.00143 3.13948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001060 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.207830e-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 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7558 1.3624 1.4497 1.355 1.3217 1.319 1.3624 1.1529 1.5601 1.5708 1.5372 1.47 1.5361 1.0934 1.0915 1.0881 1.0911 1.5345 1.0962 1.0963 1.3961 1.3995 1.5312 1.0924 1.0967 1.3936 1.0832 1.3901 1.0834 1.0947 1.0946 1.0932 1.3894 1.0823 1.3922 1.0823 1.079 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 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 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 120.7157 109.3608 129.9057 102.4693 102.8876 110.5959 113.5659 108.2826 106.6324 107.0474 110.53 116.7745 107.7682 107.0669 110.225 108.5581 105.8773 114.8632 106.6525 108.9409 108.8084 108.9341 108.4635 116.7221 106.5982 109.5084 108.2535 109.551 105.5943 122.3449 119.2513 118.3971 111.9726 110.3872 109.2586 109.258 109.7345 106.0563 121.0827 120.1851 118.7241 121.2062 120.4995 118.2856 111.2307 110.9803 111.339 107.5765 107.8182 107.7229 119.3246 120.4923 120.1829 119.2224 120.6496 120.1271 110.2682 122.945 126.783 119.7169 119.5243 120.7588 115.0135 121.6762 123.3089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 5 12 6 4 -1 178.0334 -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 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 178.8043 0.1936 -95.9611 24.6697 141.5504 82.3301 -157.0391 -40.1583 -0.2546 179.0792 -178.6975 0.6363 -0.0772 179.5077 0.1919 -179.11 -0.0697 -179.647 -173.036 62.3314 -51.1779 67.1286 -57.504 -171.0133 -56.0365 179.3309 65.8216 54.6323 -64.8061 177.1244 178.5508 59.1123 -58.9571 -63.1268 177.4347 59.3653 -126.4426 54.5158 111.4952 -67.5464 -4.5182 176.4402 -72.1938 166.7429 52.9644 51.185 -69.8783 176.3432 166.731 45.6677 -68.1108 -172.6006 65.4366 -50.8206 -52.415 -174.3778 69.365 62.2627 -59.7002 -175.9574 179.9549 1.0052 -0.9957 -179.9454 179.9624 -1.1226 0.8829 179.7978 59.9551 -59.7769 -179.766 -177.4378 62.8302 -57.1589 -61.5515 178.7165 58.7275 0.3941 -179.4016 179.3588 -0.4369 -0.1686 179.4921 -179.1069 0.5538 -179.6907 0.3486 0.1056 -179.8551 179.58 -0.4592 -0.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0423856364 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 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4.448388 4.597575 3.500205 3.132234 4.298782 0.000000 7.759247 7.191402 7.301203 8.448234 6.136439 5.306283 4.214910 6.695770 2.805569 5.413928 2.181063 5.623605 5.892403 5.588780 1.094689 6.465571 6.189284 7.913020 6.592931 8.055663 4.380686 4.766840 6.831693 7.480445 2.515206 3.176964 3.072748 2.526630 6.125905 5.592953 0.000000 7.269405 7.078897 7.502646 8.331980 5.153485 4.945600 4.283191 6.485512 2.800333 4.957656 2.177835 4.874855 5.052489 5.488232 1.094566 5.637106 6.034577 7.624899 6.091615 8.213688 4.780963 4.905167 6.846363 7.075987 3.035050 2.613907 2.521805 3.078869 5.045779 5.803227 1.766377 0.000000 6.452441 7.729639 8.053585 9.266567 6.312627 5.457023 4.779122 6.929938 3.496548 5.079060 2.181292 5.789030 5.236696 5.173111 1.093203 5.466699 5.407685 8.514895 5.540750 8.957030 4.906699 5.601302 7.039098 7.535352 3.720788 3.796662 2.490462 2.509610 5.554756 5.445527 1.767999 1.766827 0.000000 2.865195 6.896658 7.940158 8.786692 5.211346 4.724174 5.791362 5.560261 5.839924 3.409387 5.188806 4.814178 2.155040 3.863776 6.033645 1.082316 3.397638 7.513530 2.148017 8.949549 6.064779 6.715549 5.822152 5.206343 6.908661 5.799871 4.108770 5.501776 2.463429 4.946842 7.077815 6.050291 5.939050 0.000000 2.862467 6.403691 6.799437 8.591167 6.893357 4.687800 5.085462 5.062395 5.566975 3.411929 4.797396 5.872630 3.866312 2.153531 5.985789 3.396833 1.082324 7.600242 2.149907 8.102519 4.520064 6.052530 4.484515 5.230629 6.298957 6.278182 4.299784 4.193862 4.949341 2.455322 6.625747 6.696165 5.842407 4.288451 0.000000 8.982484 2.142492 3.244629 2.146680 3.010980 3.555469 4.369104 2.879243 5.428361 4.768979 6.611044 3.012670 5.259169 5.775617 7.798186 6.556819 6.977724 1.078982 7.306421 3.154923 5.049791 3.900705 3.832527 2.760159 5.972048 5.146641 6.458810 7.043594 4.884152 5.840339 8.195803 7.674320 8.657572 7.138990 7.816114 0.000000 10.981643 3.133739 2.099967 2.153049 6.171486 5.327167 4.976937 4.469149 6.157022 6.694621 7.502245 5.687293 7.824852 7.040359 8.626681 9.060085 8.383844 3.137655 9.296957 1.079224 5.057560 4.034581 4.589607 5.151608 6.037704 6.400706 7.896728 7.512008 7.886762 6.433362 8.528914 8.852502 9.567912 9.947889 8.835736 4.166396 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4972611 0.1696345 0.1486470 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= 564 564 564 564 564 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1608.8643900912 37 37 37 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 -0.0419508362 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1610.7489464504 37 37 37 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 -0.0423152036 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1612.5030826372 37 37 37 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 -0.0423258223 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1610.3043157339 37 37 37 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 -0.0420857005 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1610.9927282656 37 37 37 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 -0.0422742969 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1611.2009015357 37 37 37 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 -0.0422588176 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1611.2009396723 37 37 37 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 -0.0422122930 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1611.4444489612 37 37 37 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 -0.0422328523 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1611.4662122108 37 37 37 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 -0.0422466610 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1611.5123579509 37 37 37 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 -0.0422562156 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1611.5011900445 37 37 37 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 -0.0422548724 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1611.5073018168 37 37 37 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 -0.0422554704 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1611.5191492205 37 37 37 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 -0.0422568382 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= 550 RedAO= T EigKep= 1.08D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.41D-07 NBFU= 548 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= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1260.76978147359 -1260.95256700578 -0.182785532191 -1261.21478572895 -0.262218723178 -1260.85443859636 0.360347132599 -1261.24871312708 -0.394274530720 -1261.28428558381 -0.035572456737 -1261.28472676805 -0.000441184236 -1261.28474406233 -0.000017294283 -1261.28474594206 -0.000001879731 -1261.28474637606 -0.000000433995 -1261.28474639162 -0.000000015565 -1261.28474639492 -0.000000003291 -1261.28474639528 -0.000000000367 -1261.28474639533 -0.000000000043 -1261.28474639521 0.000000000115 -1261.28474639529 -0.000000000080 -1261.28474640 16 1.257238950460e+03 -6.199024247595e+03 2.057822596327e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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. -1.14300012e+00 -1.24196393e-01 -9.80200606e-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 17 7 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 -0.004527774 0.013861928 0.000852970 -0.004185431 0.009280127 0.005569753 0.004154174 0.005160299 -0.018158971 0.000489492 -0.014522851 0.005377390 0.001816782 -0.002295446 0.005887965 0.000946081 0.000039124 0.002909956 0.001536255 -0.002838127 -0.004640912 -0.006436669 0.005038798 -0.001510195 0.002504214 -0.002053648 -0.000407326 -0.000128809 0.000579598 -0.000236621 -0.001079954 0.002341179 0.000241951 -0.000058169 0.000928549 -0.001561017 0.001037986 -0.002152780 0.004885601 0.000132212 -0.001829087 -0.005275743 0.002908699 0.001853963 0.000517303 -0.000005040 0.001262687 0.005381695 -0.001017602 0.001554937 -0.005112917 -0.004894620 0.003750672 0.015668054 0.001994484 -0.005803084 -0.000421779 0.004299359 -0.014278070 -0.009615246 -0.000564696 0.000412896 -0.000262395 -0.000756637 -0.000932026 0.000214061 0.000521077 0.000032773 -0.000608024 -0.000137516 -0.000280249 0.000823018 0.001246387 -0.000191416 -0.001172630 -0.000066095 -0.000328123 0.001455577 -0.001090882 -0.000022210 0.000848949 -0.000930300 0.000293063 -0.001403260 0.000429632 -0.000991950 0.000281544 0.000163426 -0.000493482 -0.000259226 0.001081784 -0.000870114 -0.001840488 0.000628261 -0.001150013 0.001925200 0.000238921 0.002432249 0.000225300 -0.000239828 0.000926061 0.000706484 -0.000374419 0.000962982 -0.000610452 0.000258932 0.000678558 -0.000129952 0.000106284 -0.000357768 -0.000545618 0.018158971 0.004182101 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1261.28743130558 -1261.28743451854 -0.000003212958 -1261.28743454625 -0.000000027716 -1261.28743455004 -0.000000003788 -1261.28743455391 -0.000000003873 -1261.28743455402 -0.000000000106 -1261.28743455417 -0.000000000155 -1261.28743455411 0.000000000064 -1261.28743455438 -0.000000000273 -1261.28743455 9 1.256702283871e+03 -6.176174155995e+03 2.046707545187e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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) PT87388S Tue Jul 27 10:54:24 2021 -1.06581824e+00 -9.78264411e-02 -9.09915069e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1261.2874346 5.322E-9 8.847E-6 7.0043081,-12.0512194,5.0469113,1.2822217,-3.4228703,3.5949904 C01 [X(C15H17Cl1N4)] -0.2092146 1.1409998 -0.792359 -0.000006095 0.000017602 0.000002363 -0.000007164 -0.000001985 0.000036182 0.000017885 -0.000010686 -0.000014247 0.000017836 -0.000002141 0.000002273 -0.000001783 0.000002163 -0.000007183 0.000013792 0.000004398 -0.000001191 -0.000016443 0.000002994 0.000019762 0.000004660 -0.000031814 -0.000011398 -0.000008908 0.000008960 -0.000007288 0.000001823 -0.000002345 -0.000003199 0.000001083 -0.000009747 0.000002818 0.000004747 -0.000006461 0.000005243 -0.000000625 -0.000003748 0.000001307 0.000001532 -0.000004442 0.000001162 -0.000005812 -0.000001752 0.000000790 -0.000003906 0.000013917 0.000006962 -0.000006599 0.000017866 -0.000002534 -0.000004510 0.000017774 -0.000015113 0.000006754 -0.000028059 -0.000002132 -0.000025306 0.000020012 -0.000002157 0.000003460 -0.000002702 -0.000005121 0.000001307 -0.000003735 -0.000005495 -0.000000597 0.000002045 -0.000001814 -0.000005084 0.000005354 -0.000002699 0.000004784 0.000000210 -0.000000633 0.000004519 -0.000002796 0.000000779 -0.000000823 0.000002712 0.000000108 -0.000001172 0.000002819 -0.000000509 0.000001161 -0.000000015 0.000000368 0.000000672 -0.000000074 0.000000450 0.000002112 0.000001167 -0.000000410 0.000001510 0.000001647 0.000000931 0.000002202 0.000002483 -0.000000065 0.000000196 -0.000002322 -0.000000111 0.000000730 -0.000002176 0.000001468 0.000000272 -0.000006414 0.000002286 0.000001788 -0.000000707 -0.000001953 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ14 PAULAPLA Optimization myclobutanil CONF39 gas EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization myclobutanil CONF39 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 35 14 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 14.0030740 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 2 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 4.5500000 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/myclobutanil/gas/CONF39/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 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7558 1.3624 1.4497 1.355 1.3217 1.319 1.3624 1.1529 1.5601 1.5708 1.5372 1.47 1.5361 1.0934 1.0915 1.0881 1.0911 1.5345 1.0962 1.0963 1.3961 1.3995 1.5312 1.0924 1.0967 1.3936 1.0832 1.3901 1.0834 1.0947 1.0946 1.0932 1.3894 1.0823 1.3922 1.0823 1.079 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 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 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 120.7157 109.3608 129.9057 102.4693 102.8876 110.5959 113.5659 108.2826 106.6324 107.0474 110.53 116.7745 107.7682 107.0669 110.225 108.5581 105.8773 114.8632 106.6525 108.9409 108.8084 108.9341 108.4635 116.7221 106.5982 109.5084 108.2535 109.551 105.5943 122.3449 119.2513 118.3971 111.9726 110.3872 109.2586 109.258 109.7345 106.0563 121.0827 120.1851 118.7241 121.2062 120.4995 118.2856 111.2307 110.9803 111.339 107.5765 107.8182 107.7229 119.3246 120.4923 120.1829 119.2224 120.6496 120.1271 110.2682 122.945 126.783 119.7169 119.5243 120.7588 115.0135 121.6762 123.3089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 5 5 12 12 6 6 4 4 -1 -2 178.0334 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.538 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 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 16 178.8043 0.1936 -95.9611 24.6697 141.5504 82.3301 -157.0391 -40.1583 -0.2546 179.0792 -178.6975 0.6363 -0.0772 179.5077 0.1919 -179.11 -0.0697 -179.647 -173.036 62.3314 -51.1779 67.1286 -57.504 -171.0133 -56.0365 179.3309 65.8216 54.6323 -64.8061 177.1244 178.5508 59.1123 -58.9571 -63.1268 177.4347 59.3653 -126.4426 54.5158 111.4952 -67.5464 -4.5182 176.4402 -72.1938 166.7429 52.9644 51.185 -69.8783 176.3432 166.731 45.6677 -68.1108 -172.6006 65.4366 -50.8206 -52.415 -174.3778 69.365 62.2627 -59.7002 -175.9574 179.9549 1.0052 -0.9957 -179.9454 179.9624 -1.1226 0.8829 179.7978 59.9551 -59.7769 -179.766 -177.4378 62.8302 -57.1589 -61.5515 178.7165 58.7275 0.3941 -179.4016 179.3588 -0.4369 -0.1686 179.4921 -179.1069 0.5538 -179.6907 0.3486 0.1056 -179.8551 179.58 -0.4592 -0.0825 179.8783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00106 0.00224 0.00243 0.00292 0.00415 0.00547 0.00699 0.00774 0.01563 0.01739 0.01791 0.02170 0.02255 0.02326 0.02540 0.02631 0.02825 0.02989 0.03279 0.03702 0.03726 0.03860 0.03896 0.03938 0.04280 0.04327 0.04560 0.04599 0.05049 0.05683 0.05784 0.06216 0.06911 0.07125 0.07207 0.07626 0.07792 0.08186 0.08532 0.08564 0.10147 0.10904 0.11410 0.11653 0.11726 0.11884 0.12145 0.12159 0.12298 0.12924 0.13301 0.13896 0.15966 0.16132 0.16912 0.17874 0.18067 0.18570 0.19760 0.20100 0.20869 0.22261 0.22726 0.23438 0.24406 0.25351 0.25615 0.25820 0.26208 0.27752 0.28774 0.29599 0.29950 0.31268 0.32151 0.32171 0.32400 0.32886 0.33007 0.33182 0.33269 0.33501 0.33741 0.33912 0.34123 0.34604 0.34972 0.35947 0.36061 0.36198 0.36312 0.36889 0.37097 0.38330 0.41110 0.41394 0.42151 0.42691 0.45851 0.46503 0.46686 0.50633 0.50946 0.60180 1.24783 Angle between quadratic step and forces= 79.50 degrees. 1 2 0.00075535 0.00000038 0.00000024 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 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 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 3.31798 2.57449 2.73962 2.56051 2.49774 2.49251 2.57451 2.17861 2.94810 2.96846 2.90488 2.77790 2.90289 2.06628 2.06270 2.05623 2.06188 2.89978 2.07153 2.07174 2.63823 2.64463 2.89362 2.06428 2.07243 2.63351 2.04694 2.62686 2.04725 2.06866 2.06843 2.06585 2.62562 2.04528 2.63081 2.04530 2.03898 2.03944 2.10689 1.90871 2.26728 1.78843 1.79573 1.93026 1.98210 1.88989 1.86109 1.86833 1.92911 2.03810 1.88091 1.86867 1.92379 1.89470 1.84791 2.00474 1.86144 1.90138 1.89906 1.90126 1.89305 2.03718 1.86049 1.91128 1.88938 1.91203 1.84297 2.13532 2.08133 2.06642 1.95429 1.92662 1.90692 1.90691 1.91523 1.85103 2.11329 2.09763 2.07213 2.11545 2.10311 2.06447 1.94134 1.93697 1.94323 1.87756 1.88178 1.88012 2.08261 2.10299 2.09759 2.08082 2.10573 2.09661 1.92454 2.14580 2.21278 2.08945 2.08609 2.10764 2.00736 2.12365 2.15215 3.10727 3.13353 3.12072 0.00338 -1.67484 0.43057 2.47052 1.43693 -2.74085 -0.70090 -0.00444 3.12552 -3.11886 0.01110 -0.00135 3.13300 0.00335 -3.12606 -0.00122 -3.13543 -3.02005 1.08789 -0.89322 1.17162 -1.00363 -2.98475 -0.97802 3.12991 1.14880 0.95351 -1.13108 3.09140 3.11630 1.03170 -1.02900 -1.10177 3.09682 1.03612 -2.20684 0.95148 1.94596 -1.17891 -0.07886 3.07946 -1.26002 2.91021 0.92440 0.89335 -1.21961 3.07777 2.91000 0.79705 -1.18876 -3.01245 1.14208 -0.88699 -0.91481 -3.04347 1.21065 1.08669 -1.04196 -3.07104 3.14081 0.01754 -0.01738 -3.14064 3.14094 -0.01959 0.01541 3.13806 1.04641 -1.04330 -3.13751 -3.09687 1.09659 -0.99761 -1.07428 3.11919 1.02499 0.00688 -3.13115 3.13040 -0.00763 -0.00294 3.13273 -3.12600 0.00967 -3.13619 0.00608 0.00184 -3.13906 3.13426 -0.00802 -0.00144 3.13947 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 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 -0.00002 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 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00001 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 -0.00001 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 -0.00002 -0.00000 0.00000 0.00004 0.00007 -0.00044 -0.00054 -0.00055 -0.00048 -0.00057 -0.00058 0.00001 -0.00002 0.00005 0.00002 -0.00013 0.00002 -0.00009 -0.00006 0.00014 -0.00001 0.00037 0.00035 0.00038 0.00044 0.00042 0.00045 0.00037 0.00034 0.00037 0.00009 0.00015 0.00024 0.00011 0.00017 0.00026 0.00011 0.00017 0.00026 -0.00068 -0.00048 -0.00060 -0.00040 -0.00061 -0.00041 0.00092 0.00087 0.00092 0.00099 0.00094 0.00098 0.00086 0.00081 0.00086 -0.00014 -0.00013 -0.00011 -0.00010 -0.00009 -0.00007 -0.00014 -0.00013 -0.00011 0.00021 0.00023 0.00001 0.00003 -0.00020 -0.00016 -0.00001 0.00003 -0.00010 -0.00011 -0.00011 -0.00010 -0.00011 -0.00011 -0.00015 -0.00015 -0.00016 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00005 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00010 0.00007 -0.00006 -0.00005 -0.00004 0.00001 0.00000 -0.00001 -0.00007 0.00006 0.00003 -0.00000 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00004 0.00002 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1.90127 1.89300 2.03723 1.86049 1.91126 1.88939 1.91201 1.84294 2.13530 2.08136 2.06641 1.95429 1.92663 1.90695 1.90690 1.91523 1.85100 2.11330 2.09762 2.07212 2.11546 2.10310 2.06447 1.94135 1.93699 1.94325 1.87756 1.88176 1.88010 2.08258 2.10299 2.09761 2.08080 2.10572 2.09665 1.92455 2.14586 2.21271 2.08943 2.08608 2.10768 2.00738 2.12365 2.15213 3.10727 3.13353 3.12077 0.00345 -1.67528 0.43003 2.46997 1.43645 -2.74142 -0.70148 -0.00443 3.12551 -3.11881 0.01112 -0.00148 3.13302 0.00326 -3.12612 -0.00108 -3.13545 -3.01968 1.08824 -0.89284 1.17206 -1.00322 -2.98430 -0.97765 3.13026 1.14918 0.95360 -1.13093 3.09164 3.11641 1.03188 -1.02873 -1.10166 3.09699 1.03638 -2.20752 0.95100 1.94536 -1.17931 -0.07947 3.07905 -1.25910 2.91108 0.92532 0.89433 -1.21867 3.07875 2.91086 0.79786 -1.18790 -3.01259 1.14195 -0.88710 -0.91491 -3.04355 1.21058 1.08655 -1.04209 -3.07114 3.14101 0.01777 -0.01737 -3.14061 3.14074 -0.01975 0.01540 3.13810 1.04631 -1.04341 -3.13762 -3.09697 1.09649 -0.99772 -1.07442 3.11904 1.02483 0.00688 -3.13115 3.13038 -0.00764 -0.00295 3.13273 -3.12606 0.00962 -3.13621 0.00606 0.00182 -3.13908 3.13429 -0.00799 -0.00142 3.13948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.002904 0.000755 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.946107e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1611.5191492204 37 37 37 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 -0.0422568382 0.000000 8.143332 0.000000 8.886788 1.362364 0.000000 10.277692 2.194044 2.264037 0.000000 7.490467 3.677792 4.809708 4.577357 0.000000 6.087397 2.546431 3.409387 4.461192 2.622470 0.000000 6.845293 3.014556 3.303641 4.632128 3.447831 1.560065 0.000000 6.698037 1.449744 2.444473 3.610702 3.413058 1.570840 2.573999 0.000000 6.994324 4.428442 4.721578 5.788988 3.718559 2.636792 1.536143 3.989063 0.000000 4.550655 3.826165 4.664290 5.879681 3.486766 1.537197 2.591204 2.492555 3.252953 0.000000 5.995503 5.556104 5.898568 7.163539 4.611100 3.351054 2.614253 4.788974 1.534498 3.242064 0.000000 6.770752 2.975441 4.064936 4.357593 1.152870 1.470001 2.456326 2.445883 3.008616 2.471600 3.877683 0.000000 4.020471 4.822131 5.840815 6.733125 3.473720 2.570681 3.727634 3.525751 4.029335 1.396092 3.791437 2.808383 0.000000 4.016608 4.427712 4.972470 6.592975 4.845472 2.534544 3.098594 3.079754 3.806613 1.399478 3.489291 3.772287 2.401247 0.000000 6.849109 6.907941 7.206701 8.316720 5.524135 4.765172 3.948813 6.246987 2.541200 4.672976 1.531237 5.021695 4.974529 4.940255 0.000000 2.726156 6.058033 7.020000 8.044387 4.805686 3.852637 4.879893 4.678352 5.058849 2.429007 4.447631 4.200237 1.393591 2.781465 5.480431 0.000000 2.725814 5.743815 6.307712 7.923387 5.879301 3.826651 4.413246 4.347048 4.881609 2.430376 4.192206 4.900239 2.783996 1.390076 5.450563 2.418075 0.000000 9.092911 1.354962 2.217179 1.318979 3.524489 3.404905 3.934600 2.541268 5.140244 4.746628 6.395766 3.241905 5.501356 5.570254 7.627505 6.803809 6.856910 0.000000 1.755797 6.437807 7.209294 8.560117 5.851432 4.331705 5.146232 5.002258 5.409688 2.794890 4.612880 5.059993 2.401912 2.399995 5.692605 1.389416 1.392163 7.384706 0.000000 10.101293 2.093001 1.321748 1.362370 5.187853 4.387088 4.247947 3.484116 5.506611 5.766892 6.837681 4.694454 6.838318 6.221515 8.031047 8.090930 7.569907 2.096982 8.400613 0.000000 6.649538 3.332578 3.324279 5.088052 4.456106 2.161136 1.093428 2.794453 2.171788 2.790119 2.819572 3.388893 4.099703 2.766930 4.209312 5.060246 4.047248 4.477725 5.027469 4.442152 0.000000 7.879884 2.559028 2.633737 3.778924 3.521815 2.150534 1.091536 2.691973 2.149068 3.493349 3.511882 2.706827 4.596776 4.049866 4.670492 5.833900 5.408444 3.313753 6.160786 3.362560 1.743581 0.000000 6.476854 2.046911 2.505674 4.196378 4.430875 2.180288 2.831260 1.088109 4.304640 2.692592 4.927388 3.385719 3.901638 2.741696 6.439137 4.846202 3.962931 3.329204 4.861441 3.745926 2.611941 3.055709 0.000000 6.508603 2.078255 3.252538 3.980798 3.442798 2.184106 3.511038 1.091098 4.797936 2.694325 5.474314 2.666844 3.369145 3.392608 6.917928 4.439542 4.454758 2.766138 4.886229 4.122794 3.789930 3.688259 1.768183 0.000000 7.913004 4.873101 4.892007 5.974288 4.528400 3.522064 2.126845 4.681371 1.096209 4.260666 2.147119 3.898807 5.115244 4.653531 2.702449 6.116143 5.732288 5.551990 6.372540 5.557027 2.524983 2.341041 4.912297 5.595514 0.000000 7.364805 4.591641 5.078215 5.723843 3.033024 2.839042 2.164820 4.250503 1.096319 3.561688 2.163919 2.634747 4.044501 4.426322 2.800069 5.165421 5.471012 5.037583 5.774254 5.690075 3.071866 2.530270 4.801796 4.919265 1.746348 0.000000 5.107232 5.575985 6.135525 7.317791 4.267195 3.119616 2.924572 4.605543 2.171598 2.619004 1.092372 3.557246 2.862145 3.013147 2.154376 3.418402 3.548167 6.388810 3.715067 7.121425 3.211910 3.926757 4.806570 5.098881 3.058479 2.501100 0.000000 5.786078 5.694373 5.866724 7.425026 5.387602 3.641085 2.802147 4.874607 2.160445 3.386741 1.096685 4.503657 4.153045 3.183507 2.163670 4.649982 3.803933 6.704278 4.487080 6.916531 2.563586 3.730970 4.767006 5.623855 2.532131 3.065071 1.748908 0.000000 4.863005 4.883294 6.027349 6.557307 2.753830 2.786866 4.003137 3.774378 4.188529 2.154780 4.164126 2.426720 1.083195 3.389739 5.195524 2.136901 3.867056 5.305522 3.376854 6.864542 4.613239 4.723508 4.401357 3.516380 5.277018 3.915525 3.265807 4.748358 0.000000 4.854876 4.166489 4.423490 6.302149 5.295588 2.731147 2.891343 3.000754 3.799098 2.161291 3.660871 4.155861 3.391388 1.083359 5.135963 3.864573 2.129136 5.437582 3.372925 5.723614 2.217585 3.725135 2.367829 3.561228 4.448388 4.597575 3.500205 3.132234 4.298782 0.000000 7.759247 7.191402 7.301203 8.448234 6.136439 5.306283 4.214910 6.695770 2.805569 5.413928 2.181063 5.623605 5.892403 5.588780 1.094689 6.465571 6.189284 7.913020 6.592931 8.055663 4.380686 4.766840 6.831693 7.480445 2.515206 3.176964 3.072748 2.526630 6.125905 5.592953 0.000000 7.269405 7.078897 7.502646 8.331980 5.153485 4.945600 4.283191 6.485512 2.800333 4.957656 2.177835 4.874855 5.052489 5.488232 1.094566 5.637106 6.034577 7.624899 6.091615 8.213688 4.780963 4.905167 6.846363 7.075987 3.035050 2.613907 2.521805 3.078869 5.045779 5.803227 1.766377 0.000000 6.452441 7.729639 8.053585 9.266567 6.312627 5.457023 4.779122 6.929938 3.496548 5.079060 2.181292 5.789030 5.236696 5.173111 1.093203 5.466699 5.407685 8.514895 5.540750 8.957030 4.906699 5.601302 7.039098 7.535352 3.720788 3.796662 2.490462 2.509610 5.554756 5.445527 1.767999 1.766827 0.000000 2.865195 6.896658 7.940158 8.786692 5.211346 4.724174 5.791362 5.560261 5.839924 3.409387 5.188806 4.814178 2.155040 3.863776 6.033645 1.082316 3.397638 7.513530 2.148017 8.949549 6.064779 6.715549 5.822152 5.206343 6.908661 5.799871 4.108770 5.501776 2.463429 4.946842 7.077815 6.050291 5.939050 0.000000 2.862467 6.403691 6.799437 8.591167 6.893357 4.687800 5.085462 5.062395 5.566975 3.411929 4.797396 5.872630 3.866312 2.153531 5.985789 3.396833 1.082324 7.600242 2.149907 8.102519 4.520064 6.052530 4.484515 5.230629 6.298957 6.278182 4.299784 4.193862 4.949341 2.455322 6.625747 6.696165 5.842407 4.288451 0.000000 8.982484 2.142492 3.244629 2.146680 3.010980 3.555469 4.369104 2.879243 5.428361 4.768979 6.611044 3.012670 5.259169 5.775617 7.798186 6.556819 6.977724 1.078982 7.306421 3.154923 5.049791 3.900705 3.832527 2.760159 5.972048 5.146641 6.458810 7.043594 4.884152 5.840339 8.195803 7.674320 8.657572 7.138990 7.816114 0.000000 10.981643 3.133739 2.099967 2.153049 6.171486 5.327167 4.976937 4.469149 6.157022 6.694621 7.502245 5.687293 7.824852 7.040359 8.626681 9.060085 8.383844 3.137655 9.296957 1.079224 5.057560 4.034581 4.589607 5.151608 6.037704 6.400706 7.896728 7.512008 7.886762 6.433362 8.528914 8.852502 9.567912 9.947889 8.835736 4.166396 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4972611 0.1696345 0.1486470 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= 550 RedAO= T EigKep= 1.08D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.41D-07 NBFU= 548 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= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.28743455409 -1261.28743455 1 1.256702284124e+03 -6.176174159367e+03 2.046707548306e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11440 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 830000000 NMat= 111 IRICut= 277 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.34% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.59D-14 1.00D-09 XBig12= 2.43D+02 5.77D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 6.81D+01 1.17D+00. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 1.05D+00 7.20D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 3.93D-03 4.30D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 1.05D-05 2.93D-04. 101 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 1.61D-08 1.09D-05. 34 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 2.29D-11 5.08D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 2.96D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 693 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.032 13.888 163.182 3.242 -0.146 188.349 364.010 29.298 224.642 9.473 1.433 342.192 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT67880.500S Tue Jul 27 12:05:12 2021 -1.06581803e+00 -9.78266019e-02 -9.09914249e-01 2.71031647e+02 1.38881972e+01 1.63182139e+02 3.24154056e+00 -1.46188252e-01 1.88348518e+02 -4.1798 -0.0008 0.0014 0.0015 1.6660 2.7802 22.2984 31.2509 44.8109 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2676 31.2481 44.8088 58.9807 65.3191 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-0.000007189 0.000013802 0.000004404 -0.000001192 -0.000016430 0.000003001 0.000019752 0.000004628 -0.000031829 -0.000011401 -0.000008916 0.000008954 -0.000007275 0.000001842 -0.000002339 -0.000003155 0.000001073 -0.000009754 0.000002816 0.000004740 -0.000006455 0.000005244 -0.000000636 -0.000003747 0.000001282 0.000001547 -0.000004503 0.000001169 -0.000005810 -0.000001756 0.000000793 -0.000003894 0.000013883 0.000006972 -0.000006594 0.000017874 -0.000002535 -0.000004514 0.000017790 -0.000015106 0.000006746 -0.000028021 -0.000002090 -0.000025307 0.000020042 -0.000002169 0.000003461 -0.000002704 -0.000005114 0.000001307 -0.000003734 -0.000005495 -0.000000595 0.000002044 -0.000001809 -0.000005078 0.000005354 -0.000002705 0.000004781 0.000000213 -0.000000631 0.000004518 -0.000002793 0.000000769 -0.000000817 0.000002712 0.000000103 -0.000001170 0.000002820 -0.000000506 0.000001154 -0.000000001 0.000000343 0.000000671 -0.000000073 0.000000444 0.000002112 0.000001167 -0.000000410 0.000001510 0.000001648 0.000000929 0.000002204 0.000002488 -0.000000066 0.000000195 -0.000002323 -0.000000122 0.000000724 -0.000002164 0.000001449 0.000000274 -0.000006418 0.000002280 0.000001790 -0.000000716 -0.000001957 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF39/opt-b #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 myclobutanil CONF39 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 35 14 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 14.0030740 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 2 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 4.5500000 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 570 A 550 A 550 873 570 76 76 1611.5191492204 37 37 37 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 -0.0422568382 0.000000 8.143332 0.000000 8.886788 1.362364 0.000000 10.277692 2.194044 2.264037 0.000000 7.490467 3.677792 4.809708 4.577357 0.000000 6.087397 2.546431 3.409387 4.461192 2.622470 0.000000 6.845293 3.014556 3.303641 4.632128 3.447831 1.560065 0.000000 6.698037 1.449744 2.444473 3.610702 3.413058 1.570840 2.573999 0.000000 6.994324 4.428442 4.721578 5.788988 3.718559 2.636792 1.536143 3.989063 0.000000 4.550655 3.826165 4.664290 5.879681 3.486766 1.537197 2.591204 2.492555 3.252953 0.000000 5.995503 5.556104 5.898568 7.163539 4.611100 3.351054 2.614253 4.788974 1.534498 3.242064 0.000000 6.770752 2.975441 4.064936 4.357593 1.152870 1.470001 2.456326 2.445883 3.008616 2.471600 3.877683 0.000000 4.020471 4.822131 5.840815 6.733125 3.473720 2.570681 3.727634 3.525751 4.029335 1.396092 3.791437 2.808383 0.000000 4.016608 4.427712 4.972470 6.592975 4.845472 2.534544 3.098594 3.079754 3.806613 1.399478 3.489291 3.772287 2.401247 0.000000 6.849109 6.907941 7.206701 8.316720 5.524135 4.765172 3.948813 6.246987 2.541200 4.672976 1.531237 5.021695 4.974529 4.940255 0.000000 2.726156 6.058033 7.020000 8.044387 4.805686 3.852637 4.879893 4.678352 5.058849 2.429007 4.447631 4.200237 1.393591 2.781465 5.480431 0.000000 2.725814 5.743815 6.307712 7.923387 5.879301 3.826651 4.413246 4.347048 4.881609 2.430376 4.192206 4.900239 2.783996 1.390076 5.450563 2.418075 0.000000 9.092911 1.354962 2.217179 1.318979 3.524489 3.404905 3.934600 2.541268 5.140244 4.746628 6.395766 3.241905 5.501356 5.570254 7.627505 6.803809 6.856910 0.000000 1.755797 6.437807 7.209294 8.560117 5.851432 4.331705 5.146232 5.002258 5.409688 2.794890 4.612880 5.059993 2.401912 2.399995 5.692605 1.389416 1.392163 7.384706 0.000000 10.101293 2.093001 1.321748 1.362370 5.187853 4.387088 4.247947 3.484116 5.506611 5.766892 6.837681 4.694454 6.838318 6.221515 8.031047 8.090930 7.569907 2.096982 8.400613 0.000000 6.649538 3.332578 3.324279 5.088052 4.456106 2.161136 1.093428 2.794453 2.171788 2.790119 2.819572 3.388893 4.099703 2.766930 4.209312 5.060246 4.047248 4.477725 5.027469 4.442152 0.000000 7.879884 2.559028 2.633737 3.778924 3.521815 2.150534 1.091536 2.691973 2.149068 3.493349 3.511882 2.706827 4.596776 4.049866 4.670492 5.833900 5.408444 3.313753 6.160786 3.362560 1.743581 0.000000 6.476854 2.046911 2.505674 4.196378 4.430875 2.180288 2.831260 1.088109 4.304640 2.692592 4.927388 3.385719 3.901638 2.741696 6.439137 4.846202 3.962931 3.329204 4.861441 3.745926 2.611941 3.055709 0.000000 6.508603 2.078255 3.252538 3.980798 3.442798 2.184106 3.511038 1.091098 4.797936 2.694325 5.474314 2.666844 3.369145 3.392608 6.917928 4.439542 4.454758 2.766138 4.886229 4.122794 3.789930 3.688259 1.768183 0.000000 7.913004 4.873101 4.892007 5.974288 4.528400 3.522064 2.126845 4.681371 1.096209 4.260666 2.147119 3.898807 5.115244 4.653531 2.702449 6.116143 5.732288 5.551990 6.372540 5.557027 2.524983 2.341041 4.912297 5.595514 0.000000 7.364805 4.591641 5.078215 5.723843 3.033024 2.839042 2.164820 4.250503 1.096319 3.561688 2.163919 2.634747 4.044501 4.426322 2.800069 5.165421 5.471012 5.037583 5.774254 5.690075 3.071866 2.530270 4.801796 4.919265 1.746348 0.000000 5.107232 5.575985 6.135525 7.317791 4.267195 3.119616 2.924572 4.605543 2.171598 2.619004 1.092372 3.557246 2.862145 3.013147 2.154376 3.418402 3.548167 6.388810 3.715067 7.121425 3.211910 3.926757 4.806570 5.098881 3.058479 2.501100 0.000000 5.786078 5.694373 5.866724 7.425026 5.387602 3.641085 2.802147 4.874607 2.160445 3.386741 1.096685 4.503657 4.153045 3.183507 2.163670 4.649982 3.803933 6.704278 4.487080 6.916531 2.563586 3.730970 4.767006 5.623855 2.532131 3.065071 1.748908 0.000000 4.863005 4.883294 6.027349 6.557307 2.753830 2.786866 4.003137 3.774378 4.188529 2.154780 4.164126 2.426720 1.083195 3.389739 5.195524 2.136901 3.867056 5.305522 3.376854 6.864542 4.613239 4.723508 4.401357 3.516380 5.277018 3.915525 3.265807 4.748358 0.000000 4.854876 4.166489 4.423490 6.302149 5.295588 2.731147 2.891343 3.000754 3.799098 2.161291 3.660871 4.155861 3.391388 1.083359 5.135963 3.864573 2.129136 5.437582 3.372925 5.723614 2.217585 3.725135 2.367829 3.561228 4.448388 4.597575 3.500205 3.132234 4.298782 0.000000 7.759247 7.191402 7.301203 8.448234 6.136439 5.306283 4.214910 6.695770 2.805569 5.413928 2.181063 5.623605 5.892403 5.588780 1.094689 6.465571 6.189284 7.913020 6.592931 8.055663 4.380686 4.766840 6.831693 7.480445 2.515206 3.176964 3.072748 2.526630 6.125905 5.592953 0.000000 7.269405 7.078897 7.502646 8.331980 5.153485 4.945600 4.283191 6.485512 2.800333 4.957656 2.177835 4.874855 5.052489 5.488232 1.094566 5.637106 6.034577 7.624899 6.091615 8.213688 4.780963 4.905167 6.846363 7.075987 3.035050 2.613907 2.521805 3.078869 5.045779 5.803227 1.766377 0.000000 6.452441 7.729639 8.053585 9.266567 6.312627 5.457023 4.779122 6.929938 3.496548 5.079060 2.181292 5.789030 5.236696 5.173111 1.093203 5.466699 5.407685 8.514895 5.540750 8.957030 4.906699 5.601302 7.039098 7.535352 3.720788 3.796662 2.490462 2.509610 5.554756 5.445527 1.767999 1.766827 0.000000 2.865195 6.896658 7.940158 8.786692 5.211346 4.724174 5.791362 5.560261 5.839924 3.409387 5.188806 4.814178 2.155040 3.863776 6.033645 1.082316 3.397638 7.513530 2.148017 8.949549 6.064779 6.715549 5.822152 5.206343 6.908661 5.799871 4.108770 5.501776 2.463429 4.946842 7.077815 6.050291 5.939050 0.000000 2.862467 6.403691 6.799437 8.591167 6.893357 4.687800 5.085462 5.062395 5.566975 3.411929 4.797396 5.872630 3.866312 2.153531 5.985789 3.396833 1.082324 7.600242 2.149907 8.102519 4.520064 6.052530 4.484515 5.230629 6.298957 6.278182 4.299784 4.193862 4.949341 2.455322 6.625747 6.696165 5.842407 4.288451 0.000000 8.982484 2.142492 3.244629 2.146680 3.010980 3.555469 4.369104 2.879243 5.428361 4.768979 6.611044 3.012670 5.259169 5.775617 7.798186 6.556819 6.977724 1.078982 7.306421 3.154923 5.049791 3.900705 3.832527 2.760159 5.972048 5.146641 6.458810 7.043594 4.884152 5.840339 8.195803 7.674320 8.657572 7.138990 7.816114 0.000000 10.981643 3.133739 2.099967 2.153049 6.171486 5.327167 4.976937 4.469149 6.157022 6.694621 7.502245 5.687293 7.824852 7.040359 8.626681 9.060085 8.383844 3.137655 9.296957 1.079224 5.057560 4.034581 4.589607 5.151608 6.037704 6.400706 7.896728 7.512008 7.886762 6.433362 8.528914 8.852502 9.567912 9.947889 8.835736 4.166396 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4972611 0.1696345 0.1486470 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= 550 RedAO= T EigKep= 1.08D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.41D-07 NBFU= 548 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= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.28743455409 -1261.28743455 1 1.256702284139e+03 -6.176174158233e+03 2.046707547157e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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. PT519.100S Tue Jul 27 12:05:46 2021 GINC-DEPAZ14 PAULAPLA 27-Jul-2021 0 Wavefunction myclobutanil CONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.2874346 RMSD=6.875e-09 Dipole=-0.2092148,1.1409997,-0.7923596 Quadrupole=7.0043042,-12.0512094,5.0469052,1.2822199,-3.4228694,3.5949854 PG=C01 [X(C15H17Cl1N4)] 0 -1.5997177546 5.0556177288 0.3351363889 0 -0.944862685 -3.0143238409 -0.5372554196 0 -0.6777384671 -3.528836061 -1.7701206647 0 -0.6683202394 -5.1654807896 -0.205777219 0 0.7827793047 -1.7258431619 2.4428824068 0 0.1076649353 -0.7823309518 0.0909994793 0 1.2923735546 -1.0256672215 -0.8944222731 0 -1.1609316249 -1.5918425668 -0.3594370601 0 2.6537276014 -0.4336612273 -0.4994806648 0 -0.3209470417 0.690915576 0.1848733105 0 2.7989372012 1.0905742371 -0.6009867053 0 0.4963760827 -1.2914531925 1.4141021252 0 -0.4076635814 1.367419371 1.4030254735 0 -0.6569322547 1.3812495201 -0.9852083695 0 4.240754375 1.5460927245 -0.3594225189 0 -0.798406349 2.7040000457 1.4575082695 0 -1.0506834004 2.7138549432 -0.947350646 0 -0.9299225783 -4.0124847551 0.3789182225 0 -1.1140499785 3.3692523845 0.2792528116 0 -0.5220428667 -4.8162448252 -1.5144747499 0 0.9899809403 -0.6551686436 -1.8777199565 0 1.4018248783 -2.1062438995 -1.0031677564 0 -1.5011830966 -1.2058816196 -1.318209345 0 -1.9547014877 -1.4431802095 0.3742690299 0 3.398623811 -0.8942017943 -1.1588033527 0 2.9149490971 -0.7604108795 0.5138861696 0 2.1400502484 1.5842574417 0.1169414967 0 2.4677460618 1.4202102622 -1.5931410002 0 -0.1536627354 0.8612562441 2.3263858154 0 -0.5987399081 0.8903212578 -1.9491947476 0 4.9239739808 1.1045734446 -1.0919629201 0 4.5847620095 1.2469262488 0.63568214 0 4.3315974471 2.6332231712 -0.4300417193 0 -0.8530983295 3.2219531247 2.4062658363 0 -1.300692647 3.2414235871 -1.8587187477 0 -1.1008968856 -3.8457847422 1.4311447978 0 -0.3024949335 -5.5268235522 -2.2965240214 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF39/opt-b #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 myclobutanil CONF39 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 35 14 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 14.0030740 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 2 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 4.5500000 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 570 A 550 A 550 873 570 76 76 1611.5191492204 37 37 37 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 -0.0422568382 0.000000 8.143332 0.000000 8.886788 1.362364 0.000000 10.277692 2.194044 2.264037 0.000000 7.490467 3.677792 4.809708 4.577357 0.000000 6.087397 2.546431 3.409387 4.461192 2.622470 0.000000 6.845293 3.014556 3.303641 4.632128 3.447831 1.560065 0.000000 6.698037 1.449744 2.444473 3.610702 3.413058 1.570840 2.573999 0.000000 6.994324 4.428442 4.721578 5.788988 3.718559 2.636792 1.536143 3.989063 0.000000 4.550655 3.826165 4.664290 5.879681 3.486766 1.537197 2.591204 2.492555 3.252953 0.000000 5.995503 5.556104 5.898568 7.163539 4.611100 3.351054 2.614253 4.788974 1.534498 3.242064 0.000000 6.770752 2.975441 4.064936 4.357593 1.152870 1.470001 2.456326 2.445883 3.008616 2.471600 3.877683 0.000000 4.020471 4.822131 5.840815 6.733125 3.473720 2.570681 3.727634 3.525751 4.029335 1.396092 3.791437 2.808383 0.000000 4.016608 4.427712 4.972470 6.592975 4.845472 2.534544 3.098594 3.079754 3.806613 1.399478 3.489291 3.772287 2.401247 0.000000 6.849109 6.907941 7.206701 8.316720 5.524135 4.765172 3.948813 6.246987 2.541200 4.672976 1.531237 5.021695 4.974529 4.940255 0.000000 2.726156 6.058033 7.020000 8.044387 4.805686 3.852637 4.879893 4.678352 5.058849 2.429007 4.447631 4.200237 1.393591 2.781465 5.480431 0.000000 2.725814 5.743815 6.307712 7.923387 5.879301 3.826651 4.413246 4.347048 4.881609 2.430376 4.192206 4.900239 2.783996 1.390076 5.450563 2.418075 0.000000 9.092911 1.354962 2.217179 1.318979 3.524489 3.404905 3.934600 2.541268 5.140244 4.746628 6.395766 3.241905 5.501356 5.570254 7.627505 6.803809 6.856910 0.000000 1.755797 6.437807 7.209294 8.560117 5.851432 4.331705 5.146232 5.002258 5.409688 2.794890 4.612880 5.059993 2.401912 2.399995 5.692605 1.389416 1.392163 7.384706 0.000000 10.101293 2.093001 1.321748 1.362370 5.187853 4.387088 4.247947 3.484116 5.506611 5.766892 6.837681 4.694454 6.838318 6.221515 8.031047 8.090930 7.569907 2.096982 8.400613 0.000000 6.649538 3.332578 3.324279 5.088052 4.456106 2.161136 1.093428 2.794453 2.171788 2.790119 2.819572 3.388893 4.099703 2.766930 4.209312 5.060246 4.047248 4.477725 5.027469 4.442152 0.000000 7.879884 2.559028 2.633737 3.778924 3.521815 2.150534 1.091536 2.691973 2.149068 3.493349 3.511882 2.706827 4.596776 4.049866 4.670492 5.833900 5.408444 3.313753 6.160786 3.362560 1.743581 0.000000 6.476854 2.046911 2.505674 4.196378 4.430875 2.180288 2.831260 1.088109 4.304640 2.692592 4.927388 3.385719 3.901638 2.741696 6.439137 4.846202 3.962931 3.329204 4.861441 3.745926 2.611941 3.055709 0.000000 6.508603 2.078255 3.252538 3.980798 3.442798 2.184106 3.511038 1.091098 4.797936 2.694325 5.474314 2.666844 3.369145 3.392608 6.917928 4.439542 4.454758 2.766138 4.886229 4.122794 3.789930 3.688259 1.768183 0.000000 7.913004 4.873101 4.892007 5.974288 4.528400 3.522064 2.126845 4.681371 1.096209 4.260666 2.147119 3.898807 5.115244 4.653531 2.702449 6.116143 5.732288 5.551990 6.372540 5.557027 2.524983 2.341041 4.912297 5.595514 0.000000 7.364805 4.591641 5.078215 5.723843 3.033024 2.839042 2.164820 4.250503 1.096319 3.561688 2.163919 2.634747 4.044501 4.426322 2.800069 5.165421 5.471012 5.037583 5.774254 5.690075 3.071866 2.530270 4.801796 4.919265 1.746348 0.000000 5.107232 5.575985 6.135525 7.317791 4.267195 3.119616 2.924572 4.605543 2.171598 2.619004 1.092372 3.557246 2.862145 3.013147 2.154376 3.418402 3.548167 6.388810 3.715067 7.121425 3.211910 3.926757 4.806570 5.098881 3.058479 2.501100 0.000000 5.786078 5.694373 5.866724 7.425026 5.387602 3.641085 2.802147 4.874607 2.160445 3.386741 1.096685 4.503657 4.153045 3.183507 2.163670 4.649982 3.803933 6.704278 4.487080 6.916531 2.563586 3.730970 4.767006 5.623855 2.532131 3.065071 1.748908 0.000000 4.863005 4.883294 6.027349 6.557307 2.753830 2.786866 4.003137 3.774378 4.188529 2.154780 4.164126 2.426720 1.083195 3.389739 5.195524 2.136901 3.867056 5.305522 3.376854 6.864542 4.613239 4.723508 4.401357 3.516380 5.277018 3.915525 3.265807 4.748358 0.000000 4.854876 4.166489 4.423490 6.302149 5.295588 2.731147 2.891343 3.000754 3.799098 2.161291 3.660871 4.155861 3.391388 1.083359 5.135963 3.864573 2.129136 5.437582 3.372925 5.723614 2.217585 3.725135 2.367829 3.561228 4.448388 4.597575 3.500205 3.132234 4.298782 0.000000 7.759247 7.191402 7.301203 8.448234 6.136439 5.306283 4.214910 6.695770 2.805569 5.413928 2.181063 5.623605 5.892403 5.588780 1.094689 6.465571 6.189284 7.913020 6.592931 8.055663 4.380686 4.766840 6.831693 7.480445 2.515206 3.176964 3.072748 2.526630 6.125905 5.592953 0.000000 7.269405 7.078897 7.502646 8.331980 5.153485 4.945600 4.283191 6.485512 2.800333 4.957656 2.177835 4.874855 5.052489 5.488232 1.094566 5.637106 6.034577 7.624899 6.091615 8.213688 4.780963 4.905167 6.846363 7.075987 3.035050 2.613907 2.521805 3.078869 5.045779 5.803227 1.766377 0.000000 6.452441 7.729639 8.053585 9.266567 6.312627 5.457023 4.779122 6.929938 3.496548 5.079060 2.181292 5.789030 5.236696 5.173111 1.093203 5.466699 5.407685 8.514895 5.540750 8.957030 4.906699 5.601302 7.039098 7.535352 3.720788 3.796662 2.490462 2.509610 5.554756 5.445527 1.767999 1.766827 0.000000 2.865195 6.896658 7.940158 8.786692 5.211346 4.724174 5.791362 5.560261 5.839924 3.409387 5.188806 4.814178 2.155040 3.863776 6.033645 1.082316 3.397638 7.513530 2.148017 8.949549 6.064779 6.715549 5.822152 5.206343 6.908661 5.799871 4.108770 5.501776 2.463429 4.946842 7.077815 6.050291 5.939050 0.000000 2.862467 6.403691 6.799437 8.591167 6.893357 4.687800 5.085462 5.062395 5.566975 3.411929 4.797396 5.872630 3.866312 2.153531 5.985789 3.396833 1.082324 7.600242 2.149907 8.102519 4.520064 6.052530 4.484515 5.230629 6.298957 6.278182 4.299784 4.193862 4.949341 2.455322 6.625747 6.696165 5.842407 4.288451 0.000000 8.982484 2.142492 3.244629 2.146680 3.010980 3.555469 4.369104 2.879243 5.428361 4.768979 6.611044 3.012670 5.259169 5.775617 7.798186 6.556819 6.977724 1.078982 7.306421 3.154923 5.049791 3.900705 3.832527 2.760159 5.972048 5.146641 6.458810 7.043594 4.884152 5.840339 8.195803 7.674320 8.657572 7.138990 7.816114 0.000000 10.981643 3.133739 2.099967 2.153049 6.171486 5.327167 4.976937 4.469149 6.157022 6.694621 7.502245 5.687293 7.824852 7.040359 8.626681 9.060085 8.383844 3.137655 9.296957 1.079224 5.057560 4.034581 4.589607 5.151608 6.037704 6.400706 7.896728 7.512008 7.886762 6.433362 8.528914 8.852502 9.567912 9.947889 8.835736 4.166396 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4972611 0.1696345 0.1486470 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= 550 RedAO= T EigKep= 1.08D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.41D-07 NBFU= 548 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= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.28743455409 -1261.28743455 1 1.256702284139e+03 -6.176174158233e+03 2.046707547157e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0383 246.09 0.0051 0.000 73 77 -0.11224 73 78 -0.11299 74 77 -0.24563 74 78 -0.21188 76 77 0.43859 76 78 -0.41125 -1261.10228217 2 Singlet-A 5.4941 225.67 0.2449 0.000 74 77 0.17713 74 78 -0.12083 76 77 0.47381 76 78 0.45747 3 Singlet-A 5.8107 213.37 0.0030 0.000 75 77 0.68795 4 Singlet-A 5.8886 210.55 0.0040 0.000 73 77 0.32967 73 78 0.16325 73 79 0.39690 73 80 0.10123 74 77 -0.21139 74 78 -0.10746 74 79 -0.21127 75 78 0.25669 5 Singlet-A 5.9171 209.53 0.0004 0.000 73 77 -0.18351 73 79 -0.15648 75 78 0.63856 6 Singlet-A 6.0516 204.88 0.0012 0.000 76 79 -0.41248 76 80 0.50043 76 82 -0.19704 7 Singlet-A 6.1589 201.31 0.0115 0.000 73 77 0.40675 73 78 -0.29520 73 79 -0.19024 74 77 -0.27651 74 78 0.17934 76 79 0.21854 76 80 0.15958 8 Singlet-A 6.1809 200.59 0.0097 0.000 73 77 -0.14910 73 78 0.29460 76 79 0.48515 76 80 0.29878 76 82 -0.15764 9 Singlet-A 6.2691 197.77 0.0077 0.000 73 77 0.21919 73 78 0.42475 73 79 -0.34971 74 78 -0.27386 74 79 0.18688 10 Singlet-A 6.3222 196.11 0.1173 0.000 72 77 0.19853 73 77 0.22053 73 78 0.13432 74 77 0.31575 74 78 0.31318 75 78 0.10271 76 77 0.17404 76 78 -0.24679 76 81 0.18622 PT28895.400S Tue Jul 27 12:35:53 2021 GINC-DEPAZ14 PAULAPLA 27-Jul-2021 0 Electronic spectrum myclobutanil CONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.2874346 RMSD=6.790e-09 PG=C01 [X(C15H17Cl1N4)] 0 -1.5997177546 5.0556177288 0.3351363889 0 -0.944862685 -3.0143238409 -0.5372554196 0 -0.6777384671 -3.528836061 -1.7701206647 0 -0.6683202394 -5.1654807896 -0.205777219 0 0.7827793047 -1.7258431619 2.4428824068 0 0.1076649353 -0.7823309518 0.0909994793 0 1.2923735546 -1.0256672215 -0.8944222731 0 -1.1609316249 -1.5918425668 -0.3594370601 0 2.6537276014 -0.4336612273 -0.4994806648 0 -0.3209470417 0.690915576 0.1848733105 0 2.7989372012 1.0905742371 -0.6009867053 0 0.4963760827 -1.2914531925 1.4141021252 0 -0.4076635814 1.367419371 1.4030254735 0 -0.6569322547 1.3812495201 -0.9852083695 0 4.240754375 1.5460927245 -0.3594225189 0 -0.798406349 2.7040000457 1.4575082695 0 -1.0506834004 2.7138549432 -0.947350646 0 -0.9299225783 -4.0124847551 0.3789182225 0 -1.1140499785 3.3692523845 0.2792528116 0 -0.5220428667 -4.8162448252 -1.5144747499 0 0.9899809403 -0.6551686436 -1.8777199565 0 1.4018248783 -2.1062438995 -1.0031677564 0 -1.5011830966 -1.2058816196 -1.318209345 0 -1.9547014877 -1.4431802095 0.3742690299 0 3.398623811 -0.8942017943 -1.1588033527 0 2.9149490971 -0.7604108795 0.5138861696 0 2.1400502484 1.5842574417 0.1169414967 0 2.4677460618 1.4202102622 -1.5931410002 0 -0.1536627354 0.8612562441 2.3263858154 0 -0.5987399081 0.8903212578 -1.9491947476 0 4.9239739808 1.1045734446 -1.0919629201 0 4.5847620095 1.2469262488 0.63568214 0 4.3315974471 2.6332231712 -0.4300417193 0 -0.8530983295 3.2219531247 2.4062658363 0 -1.300692647 3.2414235871 -1.8587187477 0 -1.1008968856 -3.8457847422 1.4311447978 0 -0.3024949335 -5.5268235522 -2.2965240214 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF39/opt-b #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 myclobutanil CONF39 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 35 14 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 14.0030740 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 2 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 4.5500000 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 1061 A 941 A 941 1364 1061 76 76 1611.5191492204 37 37 37 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 -0.0422568382 0.000000 8.143332 0.000000 8.886788 1.362364 0.000000 10.277692 2.194044 2.264037 0.000000 7.490467 3.677792 4.809708 4.577357 0.000000 6.087397 2.546431 3.409387 4.461192 2.622470 0.000000 6.845293 3.014556 3.303641 4.632128 3.447831 1.560065 0.000000 6.698037 1.449744 2.444473 3.610702 3.413058 1.570840 2.573999 0.000000 6.994324 4.428442 4.721578 5.788988 3.718559 2.636792 1.536143 3.989063 0.000000 4.550655 3.826165 4.664290 5.879681 3.486766 1.537197 2.591204 2.492555 3.252953 0.000000 5.995503 5.556104 5.898568 7.163539 4.611100 3.351054 2.614253 4.788974 1.534498 3.242064 0.000000 6.770752 2.975441 4.064936 4.357593 1.152870 1.470001 2.456326 2.445883 3.008616 2.471600 3.877683 0.000000 4.020471 4.822131 5.840815 6.733125 3.473720 2.570681 3.727634 3.525751 4.029335 1.396092 3.791437 2.808383 0.000000 4.016608 4.427712 4.972470 6.592975 4.845472 2.534544 3.098594 3.079754 3.806613 1.399478 3.489291 3.772287 2.401247 0.000000 6.849109 6.907941 7.206701 8.316720 5.524135 4.765172 3.948813 6.246987 2.541200 4.672976 1.531237 5.021695 4.974529 4.940255 0.000000 2.726156 6.058033 7.020000 8.044387 4.805686 3.852637 4.879893 4.678352 5.058849 2.429007 4.447631 4.200237 1.393591 2.781465 5.480431 0.000000 2.725814 5.743815 6.307712 7.923387 5.879301 3.826651 4.413246 4.347048 4.881609 2.430376 4.192206 4.900239 2.783996 1.390076 5.450563 2.418075 0.000000 9.092911 1.354962 2.217179 1.318979 3.524489 3.404905 3.934600 2.541268 5.140244 4.746628 6.395766 3.241905 5.501356 5.570254 7.627505 6.803809 6.856910 0.000000 1.755797 6.437807 7.209294 8.560117 5.851432 4.331705 5.146232 5.002258 5.409688 2.794890 4.612880 5.059993 2.401912 2.399995 5.692605 1.389416 1.392163 7.384706 0.000000 10.101293 2.093001 1.321748 1.362370 5.187853 4.387088 4.247947 3.484116 5.506611 5.766892 6.837681 4.694454 6.838318 6.221515 8.031047 8.090930 7.569907 2.096982 8.400613 0.000000 6.649538 3.332578 3.324279 5.088052 4.456106 2.161136 1.093428 2.794453 2.171788 2.790119 2.819572 3.388893 4.099703 2.766930 4.209312 5.060246 4.047248 4.477725 5.027469 4.442152 0.000000 7.879884 2.559028 2.633737 3.778924 3.521815 2.150534 1.091536 2.691973 2.149068 3.493349 3.511882 2.706827 4.596776 4.049866 4.670492 5.833900 5.408444 3.313753 6.160786 3.362560 1.743581 0.000000 6.476854 2.046911 2.505674 4.196378 4.430875 2.180288 2.831260 1.088109 4.304640 2.692592 4.927388 3.385719 3.901638 2.741696 6.439137 4.846202 3.962931 3.329204 4.861441 3.745926 2.611941 3.055709 0.000000 6.508603 2.078255 3.252538 3.980798 3.442798 2.184106 3.511038 1.091098 4.797936 2.694325 5.474314 2.666844 3.369145 3.392608 6.917928 4.439542 4.454758 2.766138 4.886229 4.122794 3.789930 3.688259 1.768183 0.000000 7.913004 4.873101 4.892007 5.974288 4.528400 3.522064 2.126845 4.681371 1.096209 4.260666 2.147119 3.898807 5.115244 4.653531 2.702449 6.116143 5.732288 5.551990 6.372540 5.557027 2.524983 2.341041 4.912297 5.595514 0.000000 7.364805 4.591641 5.078215 5.723843 3.033024 2.839042 2.164820 4.250503 1.096319 3.561688 2.163919 2.634747 4.044501 4.426322 2.800069 5.165421 5.471012 5.037583 5.774254 5.690075 3.071866 2.530270 4.801796 4.919265 1.746348 0.000000 5.107232 5.575985 6.135525 7.317791 4.267195 3.119616 2.924572 4.605543 2.171598 2.619004 1.092372 3.557246 2.862145 3.013147 2.154376 3.418402 3.548167 6.388810 3.715067 7.121425 3.211910 3.926757 4.806570 5.098881 3.058479 2.501100 0.000000 5.786078 5.694373 5.866724 7.425026 5.387602 3.641085 2.802147 4.874607 2.160445 3.386741 1.096685 4.503657 4.153045 3.183507 2.163670 4.649982 3.803933 6.704278 4.487080 6.916531 2.563586 3.730970 4.767006 5.623855 2.532131 3.065071 1.748908 0.000000 4.863005 4.883294 6.027349 6.557307 2.753830 2.786866 4.003137 3.774378 4.188529 2.154780 4.164126 2.426720 1.083195 3.389739 5.195524 2.136901 3.867056 5.305522 3.376854 6.864542 4.613239 4.723508 4.401357 3.516380 5.277018 3.915525 3.265807 4.748358 0.000000 4.854876 4.166489 4.423490 6.302149 5.295588 2.731147 2.891343 3.000754 3.799098 2.161291 3.660871 4.155861 3.391388 1.083359 5.135963 3.864573 2.129136 5.437582 3.372925 5.723614 2.217585 3.725135 2.367829 3.561228 4.448388 4.597575 3.500205 3.132234 4.298782 0.000000 7.759247 7.191402 7.301203 8.448234 6.136439 5.306283 4.214910 6.695770 2.805569 5.413928 2.181063 5.623605 5.892403 5.588780 1.094689 6.465571 6.189284 7.913020 6.592931 8.055663 4.380686 4.766840 6.831693 7.480445 2.515206 3.176964 3.072748 2.526630 6.125905 5.592953 0.000000 7.269405 7.078897 7.502646 8.331980 5.153485 4.945600 4.283191 6.485512 2.800333 4.957656 2.177835 4.874855 5.052489 5.488232 1.094566 5.637106 6.034577 7.624899 6.091615 8.213688 4.780963 4.905167 6.846363 7.075987 3.035050 2.613907 2.521805 3.078869 5.045779 5.803227 1.766377 0.000000 6.452441 7.729639 8.053585 9.266567 6.312627 5.457023 4.779122 6.929938 3.496548 5.079060 2.181292 5.789030 5.236696 5.173111 1.093203 5.466699 5.407685 8.514895 5.540750 8.957030 4.906699 5.601302 7.039098 7.535352 3.720788 3.796662 2.490462 2.509610 5.554756 5.445527 1.767999 1.766827 0.000000 2.865195 6.896658 7.940158 8.786692 5.211346 4.724174 5.791362 5.560261 5.839924 3.409387 5.188806 4.814178 2.155040 3.863776 6.033645 1.082316 3.397638 7.513530 2.148017 8.949549 6.064779 6.715549 5.822152 5.206343 6.908661 5.799871 4.108770 5.501776 2.463429 4.946842 7.077815 6.050291 5.939050 0.000000 2.862467 6.403691 6.799437 8.591167 6.893357 4.687800 5.085462 5.062395 5.566975 3.411929 4.797396 5.872630 3.866312 2.153531 5.985789 3.396833 1.082324 7.600242 2.149907 8.102519 4.520064 6.052530 4.484515 5.230629 6.298957 6.278182 4.299784 4.193862 4.949341 2.455322 6.625747 6.696165 5.842407 4.288451 0.000000 8.982484 2.142492 3.244629 2.146680 3.010980 3.555469 4.369104 2.879243 5.428361 4.768979 6.611044 3.012670 5.259169 5.775617 7.798186 6.556819 6.977724 1.078982 7.306421 3.154923 5.049791 3.900705 3.832527 2.760159 5.972048 5.146641 6.458810 7.043594 4.884152 5.840339 8.195803 7.674320 8.657572 7.138990 7.816114 0.000000 10.981643 3.133739 2.099967 2.153049 6.171486 5.327167 4.976937 4.469149 6.157022 6.694621 7.502245 5.687293 7.824852 7.040359 8.626681 9.060085 8.383844 3.137655 9.296957 1.079224 5.057560 4.034581 4.589607 5.151608 6.037704 6.400706 7.896728 7.512008 7.886762 6.433362 8.528914 8.852502 9.567912 9.947889 8.835736 4.166396 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4972611 0.1696345 0.1486470 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= 941 RedAO= T EigKep= 1.02D-06 NBF= 941 NBsUse= 938 1.00D-06 EigRej= 6.79D-07 NBFU= 938 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= 1041 1041 1041 1041 1041 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.29191290671 -1261.34618502999 -0.054272123275 -1261.34608610571 0.000098924282 -1261.34645147251 -0.000365366801 -1261.34650423007 -0.000052757557 -1261.34650997723 -0.000005747166 -1261.34651130725 -0.000001330022 -1261.34651141691 -0.000000109656 -1261.34651142976 -0.000000012846 -1261.34651143050 -0.000000000741 -1261.34651143075 -0.000000000256 -1261.34651143054 0.000000000216 -1261.34651143066 -0.000000000120 -1261.34651143 13 1.256445984726e+03 -6.176279567472e+03 2.047010178933e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828877039 LenY= 2827750257 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. PT30892.800S Tue Jul 27 13:08:05 2021 GINC-DEPAZ14 PAULAPLA 27-Jul-2021 0 Single Point myclobutanil CONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3465114 RMSD=3.902e-09 Dipole=-0.207754,1.1273113,-0.8012686 Quadrupole=6.9955004,-11.7818527,4.7863524,1.3149726,-3.4149172,3.6061029 PG=C01 [X(C15H17Cl1N4)] 0 -1.5997177546 5.0556177288 0.3351363889 0 -0.944862685 -3.0143238409 -0.5372554196 0 -0.6777384671 -3.528836061 -1.7701206647 0 -0.6683202394 -5.1654807896 -0.205777219 0 0.7827793047 -1.7258431619 2.4428824068 0 0.1076649353 -0.7823309518 0.0909994793 0 1.2923735546 -1.0256672215 -0.8944222731 0 -1.1609316249 -1.5918425668 -0.3594370601 0 2.6537276014 -0.4336612273 -0.4994806648 0 -0.3209470417 0.690915576 0.1848733105 0 2.7989372012 1.0905742371 -0.6009867053 0 0.4963760827 -1.2914531925 1.4141021252 0 -0.4076635814 1.367419371 1.4030254735 0 -0.6569322547 1.3812495201 -0.9852083695 0 4.240754375 1.5460927245 -0.3594225189 0 -0.798406349 2.7040000457 1.4575082695 0 -1.0506834004 2.7138549432 -0.947350646 0 -0.9299225783 -4.0124847551 0.3789182225 0 -1.1140499785 3.3692523845 0.2792528116 0 -0.5220428667 -4.8162448252 -1.5144747499 0 0.9899809403 -0.6551686436 -1.8777199565 0 1.4018248783 -2.1062438995 -1.0031677564 0 -1.5011830966 -1.2058816196 -1.318209345 0 -1.9547014877 -1.4431802095 0.3742690299 0 3.398623811 -0.8942017943 -1.1588033527 0 2.9149490971 -0.7604108795 0.5138861696 0 2.1400502484 1.5842574417 0.1169414967 0 2.4677460618 1.4202102622 -1.5931410002 0 -0.1536627354 0.8612562441 2.3263858154 0 -0.5987399081 0.8903212578 -1.9491947476 0 4.9239739808 1.1045734446 -1.0919629201 0 4.5847620095 1.2469262488 0.63568214 0 4.3315974471 2.6332231712 -0.4300417193 0 -0.8530983295 3.2219531247 2.4062658363 0 -1.300692647 3.2414235871 -1.8587187477 0 -1.1008968856 -3.8457847422 1.4311447978 0 -0.3024949335 -5.5268235522 -2.2965240214