Gaussian 16 GINC-BELVIS16 PAULAPLA Optimization prochloraz CONF208 gas EM64L-G16RevC.01 9-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 97 97 626 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H16Cl3N3O2)] C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 360.5383999999998 0 1 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2940640/Gau-8610.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2940640/" chk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF208/opt-b3lyp #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 prochloraz CONF208 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7207 1.7198 1.7228 1.4298 1.3435 1.2086 1.4579 1.4536 1.3527 1.4178 1.3792 1.3675 1.2949 1.3673 1.5239 1.0886 1.091 1.5157 1.0908 1.0907 1.5214 1.0928 1.0933 1.0912 1.0948 1.0909 1.0891 1.091 1.3936 1.3929 1.3584 1.0749 1.0784 1.3846 1.3844 1.0783 1.3845 1.0803 1.3846 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.7582 116.7571 126.1518 115.7067 130.9061 122.5271 106.2615 105.6284 113.5876 109.5966 108.0538 110.2116 109.4511 105.6104 114.4469 107.9762 109.8747 109.6565 107.8557 106.7674 111.2672 110.2189 109.9221 110.0321 109.5503 105.6996 108.7244 110.6957 109.8468 110.4545 108.9654 108.1334 123.8146 118.9863 117.197 111.3673 111.2827 111.3638 107.5247 107.5043 107.5962 121.0364 121.2628 117.6912 105.331 123.08 131.5219 112.0162 121.6751 126.3033 119.042 119.2316 121.7178 118.6981 119.5294 121.7649 110.7386 121.6747 127.5844 118.7955 120.325 120.8792 118.7687 120.3556 120.8747 119.3639 119.3785 121.2568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 39 4 4 4 4 4 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 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 21 159.5906 38.0907 -81.2544 -91.0551 90.0989 78.7032 -157.5439 -42.9315 -115.371 8.3819 122.9943 93.8617 -28.5483 -144.639 -73.5512 164.0388 47.9482 -163.8555 15.602 2.1994 -178.343 -137.554 42.9613 35.1836 -144.3011 174.4872 -2.8433 0.8617 -176.4688 -175.8553 4.9357 -1.567 179.224 1.5654 -179.2699 -0.9822 178.5086 179.7092 57.3605 -58.7563 56.2916 -66.057 177.8261 -59.4381 178.2133 62.0964 -63.6764 57.9709 176.6182 57.8155 179.4628 -61.8899 173.7222 -64.6305 54.0169 59.157 179.1178 -60.8329 -178.3866 -58.4257 61.6235 -62.594 57.3668 177.4161 0.6474 -178.2705 179.5334 0.6155 -0.8424 178.1515 -179.7257 -0.7318 0.0457 -179.4073 177.0579 -2.3952 -179.3677 0.8446 -0.4518 179.7606 179.6655 -0.69 0.6798 -179.6758 -179.9498 0.3874 -0.1634 -179.8262 179.8388 -0.4985 0.1962 179.859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 649 A 626 A 1007 649 2424.5182431598 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 626 RedAO= T EigKep= 1.26D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.78D-07 NBFU= 624 Berny optimization. local minimum Step number 10 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00383 0.00482 0.00483 0.00632 0.01161 0.01375 0.01483 0.01679 0.01889 0.02154 0.02182 0.02243 0.02259 0.02270 0.02279 0.02293 0.02294 0.02294 0.02304 0.02317 0.02411 0.02487 0.02587 0.02771 0.03238 0.03702 0.03976 0.04663 0.04936 0.05109 0.05455 0.05566 0.05582 0.05602 0.05913 0.06635 0.08188 0.09571 0.09731 0.11174 0.12118 0.13091 0.13420 0.13648 0.15685 0.15908 0.15996 0.16000 0.16000 0.16001 0.16009 0.16106 0.20578 0.21947 0.22281 0.22404 0.23445 0.23482 0.24004 0.24195 0.24361 0.24709 0.24848 0.24990 0.24999 0.25036 0.25366 0.26403 0.27459 0.29671 0.30072 0.30385 0.30700 0.33247 0.33534 0.34178 0.34439 0.34530 0.34662 0.34699 0.34711 0.34715 0.34803 0.34917 0.34951 0.35096 0.35887 0.35958 0.36159 0.36194 0.36442 0.36785 0.37279 0.38150 0.41204 0.42406 0.43644 0.44534 0.45861 0.47141 0.47892 0.48181 0.48317 0.49768 0.50570 0.51339 0.53147 0.56993 0.60512 0.66543 1.00887 -7.38506672e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 3.30752 3.30613 3.31292 2.74006 2.56832 2.30218 2.78620 2.77507 2.57251 2.70718 2.63072 2.60791 2.46851 2.61182 2.89312 2.05692 2.06277 2.87231 2.06114 2.06222 2.89290 2.06851 2.06949 2.06173 2.06919 2.06771 2.06437 2.06797 2.64995 2.64828 2.58034 2.03053 2.03732 2.62779 2.62774 2.03881 2.62706 2.04241 2.62710 2.04241 2.01543 2.03781 2.19598 2.01283 2.28724 2.13716 1.85399 1.84274 1.98048 1.90018 1.87083 1.92796 1.92106 1.85853 1.97922 1.88419 1.90344 1.91530 1.88902 1.89094 1.94279 1.91614 1.91306 1.92383 1.91526 1.85053 1.88213 1.91578 1.90465 1.92566 1.92305 1.91225 2.16101 2.07766 2.04445 1.93938 1.94104 1.93900 1.88081 1.87907 1.88186 2.11324 2.11840 2.05068 1.84046 2.13526 2.30664 1.95402 2.11145 2.21771 2.08092 2.07561 2.12664 2.07620 2.07956 2.12741 1.93321 2.12035 2.22957 2.07002 2.10132 2.11185 2.06965 2.10191 2.11163 2.08076 2.08045 2.12197 2.82044 0.72200 -1.37385 -1.59317 1.59450 1.39179 -2.73672 -0.73283 -2.05178 0.10289 2.10678 1.59166 -0.53431 -2.58531 -1.27986 2.87736 0.82636 -2.81522 0.31409 0.02817 -3.12571 -2.41446 0.73880 0.60694 -2.52298 3.04998 -0.05309 0.01396 -3.08911 -3.07249 0.07418 -0.02522 3.12146 0.02510 -3.12195 -0.01568 3.11533 3.12892 0.99388 -1.03215 0.98953 -1.14552 3.11164 -1.05792 3.09022 1.06420 -1.12455 0.96766 3.08143 0.98396 3.07617 -1.09325 3.04430 -1.14668 0.96709 1.03353 3.12876 -1.05814 -3.11906 -1.02383 1.07246 -1.08730 1.00792 3.10421 0.04124 -3.09500 3.13849 0.00225 -0.04337 3.09277 -3.14048 -0.00434 0.00060 -3.12959 3.09828 -0.03190 -3.13654 0.00322 -0.00028 3.13948 3.14051 -0.00160 0.00438 -3.13773 3.14033 0.00027 0.00059 -3.13948 3.14085 -0.00227 -0.00022 3.13984 0.00001 0.00001 -0.00001 -0.00007 0.00003 -0.00002 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00002 0.00001 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-0.00001 -0.00004 -0.00000 -0.00003 0.00002 0.00001 0.00001 0.00012 0.00009 -0.00007 -0.00011 0.00002 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 -0.00005 -0.00002 0.00009 0.00002 0.00008 -0.00009 0.00000 -0.00009 0.00008 -0.00004 -0.00004 0.00002 0.00001 0.00001 0.00004 0.00003 0.00005 0.00006 -0.00008 -0.00008 0.00002 -0.00000 0.00001 -0.00001 -0.00004 0.00003 -0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00006 -0.00001 -0.00004 0.00003 0.00001 -0.00007 0.00006 -0.00002 0.00005 -0.00003 -0.00001 0.00004 -0.00003 0.00004 -0.00001 -0.00004 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00018 0.00023 0.00014 0.00009 0.00019 -0.00019 -0.00027 -0.00017 -0.00055 -0.00063 -0.00053 -0.00007 -0.00015 -0.00024 0.00024 0.00017 0.00008 0.00029 0.00032 -0.00004 -0.00001 -0.00028 -0.00031 -0.00026 -0.00029 -0.00017 0.00004 -0.00019 0.00002 0.00014 0.00000 0.00016 0.00003 -0.00006 0.00008 -0.00007 0.00003 0.00026 0.00030 0.00026 0.00031 0.00036 0.00031 0.00025 0.00029 0.00025 -0.00006 -0.00003 -0.00011 0.00006 0.00008 0.00001 0.00011 0.00013 0.00006 0.00006 0.00007 0.00008 -0.00001 0.00000 0.00002 0.00005 0.00006 0.00008 0.00011 0.00015 0.00001 0.00005 -0.00020 -0.00016 -0.00010 -0.00006 0.00016 0.00005 -0.00008 -0.00018 0.00004 -0.00003 0.00000 -0.00006 0.00006 0.00010 0.00002 0.00005 -0.00006 -0.00005 0.00001 0.00002 0.00005 0.00004 0.00001 0.00000 3.30755 3.30617 3.31289 2.73990 2.56839 2.30217 2.78623 2.77507 2.57258 2.70715 2.63070 2.60793 2.46854 2.61182 2.89315 2.05692 2.06275 2.87238 2.06114 2.06221 2.89294 2.06851 2.06947 2.06173 2.06922 2.06770 2.06437 2.06797 2.64986 2.64825 2.58031 2.03053 2.03731 2.62778 2.62770 2.03881 2.62703 2.04243 2.62711 2.04242 2.01556 2.03790 2.19591 2.01272 2.28726 2.13715 1.85399 1.84269 1.98048 1.90017 1.87083 1.92791 1.92104 1.85862 1.97924 1.88427 1.90334 1.91531 1.88893 1.89102 1.94276 1.91610 1.91308 1.92383 1.91527 1.85058 1.88215 1.91583 1.90472 1.92558 1.92297 1.91227 2.16101 2.07767 2.04444 1.93934 1.94106 1.93897 1.88083 1.87909 1.88186 2.11321 2.11836 2.05073 1.84046 2.13523 2.30667 1.95403 2.11138 2.21776 2.08090 2.07566 2.12661 2.07620 2.07960 2.12738 1.93325 2.12034 2.22954 2.07003 2.10129 2.11186 2.06965 2.10189 2.11164 2.08077 2.08047 2.12195 2.82062 0.72223 -1.37371 -1.59308 1.59469 1.39160 -2.73699 -0.73300 -2.05233 0.10226 2.10626 1.59159 -0.53446 -2.58555 -1.27961 2.87753 0.82644 -2.81493 0.31440 0.02813 -3.12572 -2.41475 0.73849 0.60668 -2.52327 3.04981 -0.05305 0.01377 -3.08909 -3.07235 0.07418 -0.02505 3.12148 0.02503 -3.12187 -0.01575 3.11536 3.12918 0.99418 -1.03189 0.98984 -1.14516 3.11196 -1.05767 3.09052 1.06444 -1.12461 0.96763 3.08132 0.98402 3.07625 -1.09324 3.04440 -1.14654 0.96715 1.03359 3.12883 -1.05805 -3.11907 -1.02383 1.07247 -1.08725 1.00799 3.10429 0.04135 -3.09485 3.13850 0.00230 -0.04358 3.09261 -3.14059 -0.00440 0.00076 -3.12953 3.09820 -0.03209 -3.13650 0.00320 -0.00027 3.13942 3.14057 -0.00150 0.00440 -3.13768 3.14028 0.00022 0.00060 -3.13946 3.14090 -0.00223 -0.00022 3.13985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000008 0.001591 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.645753e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7503 1.7495 1.7531 1.45 1.3591 1.2183 1.4744 1.4685 1.3613 1.4326 1.3921 1.38 1.3063 1.3821 1.531 1.0885 1.0916 1.52 1.0907 1.0913 1.5309 1.0946 1.0951 1.091 1.095 1.0942 1.0924 1.0943 1.4023 1.4014 1.3655 1.0745 1.0781 1.3906 1.3905 1.0789 1.3902 1.0808 1.3902 1.0808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.4758 116.7578 125.8202 115.3266 131.0494 122.4504 106.226 105.5811 113.4734 108.8723 107.1906 110.464 110.0685 106.486 113.4009 107.9562 109.0588 109.7389 108.2329 108.3427 111.3138 109.7865 109.6102 110.2273 109.7362 106.0278 107.838 109.7662 109.1287 110.3321 110.1825 109.564 123.8167 119.0411 117.1386 111.1183 111.2131 111.0963 107.7625 107.663 107.8224 121.0796 121.3752 117.4951 105.4508 122.3417 132.1608 111.9568 120.9771 127.0653 119.2279 118.9238 121.8476 118.9577 119.1501 121.8915 110.7647 121.4869 127.7452 118.6033 120.3965 121.0001 118.5822 120.4305 120.9872 119.219 119.2012 121.5797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 4 4 4 4 4 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 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 161.5994 41.3675 -78.7158 -91.2819 91.3579 79.7439 -156.8025 -41.9879 -117.5583 5.8953 120.7099 91.1955 -30.6137 -148.1273 -73.3305 164.8604 47.3468 -161.3003 17.9958 1.6139 -179.09 -138.3385 42.3304 34.7749 -144.5562 174.751 -3.0419 0.8 -176.9928 -176.0409 4.2502 -1.4448 178.8463 1.438 -178.8747 -0.8985 178.4953 179.2737 56.9449 -59.138 56.6956 -65.6332 178.2839 -60.6143 177.0568 60.974 -64.4318 55.443 176.5527 56.3768 176.2516 -62.6387 174.4254 -65.6997 55.41 59.2171 179.2647 -60.6267 -178.7089 -58.6613 61.4473 -62.2978 57.7498 177.8584 2.363 -177.3305 179.8223 0.1288 -2.4852 177.2025 -179.9365 -0.2488 0.0341 -179.3121 177.5183 -1.828 -179.7103 0.1848 -0.0159 179.8791 179.938 -0.0915 0.2509 -179.7785 179.9279 0.0153 0.0335 -179.8791 179.9575 -0.1299 -0.0129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0503187275 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 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2.162550 3.646847 1.094609 4.975952 3.531719 2.168044 6.289603 3.057660 4.915037 6.632891 7.457976 4.304743 7.984504 8.690167 8.900807 2.538098 3.066256 3.428017 4.052155 0.000000 5.645159 6.324298 9.920329 4.174952 4.924411 2.764242 4.569595 6.531001 2.160688 2.984708 1.095125 4.203252 4.000265 2.162195 5.475976 4.460233 5.909912 6.146299 6.433868 5.763219 7.505756 7.745530 8.194221 3.066171 2.501187 2.292482 3.563832 1.749120 0.000000 3.124136 4.139207 6.402663 2.088714 2.481200 2.731397 4.064005 5.886412 3.768897 2.157080 5.008497 1.091019 2.811208 6.183660 2.538834 5.281587 4.617680 2.996996 3.500674 6.220028 4.145526 4.528744 4.772118 4.246959 3.591164 3.055783 2.503593 5.443248 4.969654 0.000000 4.493742 3.026355 6.850023 2.083729 3.824407 3.434092 5.398586 7.425566 4.289866 2.158159 5.164334 1.094971 4.030301 6.312237 2.794123 6.427550 6.196429 3.889956 3.208348 7.545860 4.978075 4.460000 5.190706 5.086869 3.916693 2.505113 2.436184 5.733444 4.753532 1.785876 0.000000 5.544257 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2.913318 3.658796 6.715608 1.074510 3.243008 6.655227 8.052862 2.233526 7.906623 9.128407 9.043660 2.463870 3.902011 4.657054 4.624203 2.130289 3.715505 5.554492 6.435634 4.546904 4.194730 3.368291 0.000000 3.503299 8.110365 8.295730 5.420863 2.691472 3.931330 2.144389 2.136891 4.614103 4.918205 5.839928 5.018535 2.719682 6.787370 5.666694 3.242269 1.078103 4.982013 6.958987 3.196726 5.792984 7.581069 7.054291 4.100237 5.125335 5.874480 5.080582 5.710629 6.496524 4.256945 5.964352 7.175492 7.704143 6.478675 4.219912 0.000000 6.101199 10.622780 11.433553 7.643083 5.443256 5.250481 3.249932 2.152190 5.052828 6.691168 5.367403 7.525334 4.637545 5.725422 8.301336 2.198200 3.165140 7.795066 9.701823 1.078890 8.781652 10.530742 10.099519 4.210325 5.946049 7.178326 6.949322 4.769979 6.354199 7.274423 8.554323 6.527126 6.271165 4.986540 2.747833 4.184098 0.000000 2.847804 5.614043 2.866883 4.552012 6.224053 6.246151 6.475171 7.039142 6.298448 6.425234 7.763357 5.300303 6.169233 8.160848 3.417194 7.499977 6.220241 2.150048 3.864519 7.777713 1.080797 3.407368 2.156018 6.073969 5.697862 7.004719 7.162474 8.428207 8.140687 4.822920 5.879560 7.733525 9.238157 8.053968 8.107558 5.650801 8.639028 0.000000 5.615184 2.853104 2.866269 4.554878 7.799829 7.412385 8.823476 10.204511 7.569640 6.730352 8.696210 5.305630 7.888967 9.164552 3.416928 9.883952 9.117180 3.864963 2.150378 10.645370 3.407277 1.080794 2.155904 7.951725 6.656104 6.893927 7.385170 9.586468 8.529833 5.399454 5.089256 8.461907 10.049813 9.548037 10.130956 8.621475 11.598466 4.302641 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3216934 0.1158208 0.0980293 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= 635 635 635 635 635 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2413.0213560539 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0504996192 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2399.5926262058 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497403156 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2407.8533969611 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0502013321 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2410.9274950585 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0505055057 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2408.1329699632 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0502592530 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2409.0265470834 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0503275755 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2408.6462615205 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0502986778 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2408.8833353815 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0503229369 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2408.6620018078 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0503056487 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= 626 RedAO= T EigKep= 1.33D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.59D-07 NBFU= 624 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= 635 635 635 635 635 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.27288530453 -2276.43959241473 -0.166707110200 -2276.79445810498 -0.354865690249 -2276.84350411174 -0.049046006758 -2276.88107459302 -0.037570481287 -2276.88211416480 -0.001039571775 -2276.88222289308 -0.000108728280 -2276.88223386335 -0.000010970272 -2276.88223520334 -0.000001339992 -2276.88223544402 -0.000000240678 -2276.88223545076 -0.000000006737 -2276.88223545239 -0.000000001633 -2276.88223545259 -0.000000000195 -2276.88223545238 0.000000000204 -2276.88223545224 0.000000000140 -2276.88223545253 -0.000000000290 -2276.88223545 16 2.270630870453e+03 -1.021718795047e+04 3.245206920128e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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. 3.66289752e-01 1.83162936e+00 6.02039204e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009508002 0.009584461 0.005385805 -0.002417896 -0.014341188 -0.002957102 0.013509300 0.004926601 -0.002589194 -0.012248498 -0.000300398 -0.005503030 0.010576401 -0.006152600 0.012127148 -0.000865542 -0.000752448 -0.000800301 0.000136769 -0.003127349 -0.001815492 0.001094761 0.014543503 0.004814808 -0.000714119 0.004217989 -0.006476334 -0.000810729 -0.009310323 -0.000481766 -0.002393515 -0.002017457 0.000848834 -0.000182220 -0.005238317 0.009375267 -0.003628616 0.000503425 -0.004204994 -0.001789205 0.000910817 -0.002839747 0.006139762 0.001277834 0.000781968 -0.010803447 -0.003578827 -0.004499685 0.015583832 -0.000832027 0.004676414 0.004256765 -0.001233955 -0.002981064 0.002607648 0.004949188 -0.000700735 -0.011380986 0.005954937 -0.002111566 0.001463391 0.004829274 0.001400857 0.003932828 -0.003348547 -0.001520781 -0.006167928 -0.002107267 0.000894523 0.000083139 0.000177411 0.001002007 0.001946164 -0.001187458 0.000081210 0.000614100 0.000428030 -0.001274112 0.000125533 0.001157270 0.001837884 -0.000303343 0.000392533 0.001358331 0.000626005 -0.001313782 0.000098235 -0.000372675 0.002236621 -0.000546300 0.000799561 -0.000964822 -0.001288809 0.001612220 -0.000541525 -0.001566245 -0.002094942 -0.000880437 -0.000492329 -0.000052534 0.002289818 0.000369241 0.000963479 -0.000227008 0.000116463 -0.000101915 -0.001519183 -0.000269178 -0.000609822 0.000366666 0.000019219 0.000050664 0.000552998 0.000022327 0.000323615 -0.000324460 -0.000291779 0.015583832 0.004642161 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2276.88601346653 -2276.88603442903 -0.000020962498 -2276.88603440462 0.000000024407 -2276.88603461169 -0.000000207066 -2276.88603462459 -0.000000012898 -2276.88603462660 -0.000000002010 -2276.88603462678 -0.000000000183 -2276.88603462676 0.000000000014 -2276.88603462686 -0.000000000098 -2276.88603462698 -0.000000000117 -2276.88603463 10 2.269953414872e+03 -1.018497514602e+04 3.229524000360e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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) PT89025.100S Thu Dec 9 11:11:42 2021 4.38641635e-01 1.80844593e+00 6.26604009e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2276.8860346 2.729E-9 1.681E-5 12.5759455,-2.9596947,-9.6162509,4.5669242,5.4654718,-7.0821905 C01 [X(C15H16Cl3N3O2)] -0.4762565 -1.360933 -1.3328754 -0.000008152 0.000001491 0.000003897 -0.000004124 -0.000010457 0.000000662 -0.000005574 -0.000000420 0.000000644 -0.000034951 -0.000028348 0.000073532 -0.000005374 0.000003331 -0.000016482 -0.000010758 -0.000020140 -0.000020801 -0.000016493 -0.000015798 0.000000793 -0.000014370 0.000019341 0.000005883 0.000023079 0.000021242 -0.000004659 -0.000032209 -0.000016513 0.000008162 -0.000009466 -0.000019887 0.000005525 0.000036007 0.000027684 -0.000076842 0.000020414 0.000008994 0.000033040 -0.000005021 0.000004886 -0.000014208 0.000059989 0.000037882 -0.000014567 0.000005182 0.000023371 -0.000015032 0.000003862 0.000002714 -0.000008024 -0.000006950 -0.000026147 -0.000003821 0.000007270 0.000015275 -0.000002284 0.000019267 -0.000026517 0.000015105 0.000010349 -0.000016388 -0.000006284 -0.000016875 -0.000003028 0.000004720 -0.000004348 0.000015001 0.000004666 -0.000007643 -0.000001565 0.000004994 -0.000007664 -0.000001493 0.000005978 0.000004183 0.000000054 -0.000002547 0.000006711 0.000011952 0.000001501 0.000003709 0.000003219 -0.000002134 0.000001016 0.000005442 0.000000183 -0.000006994 0.000002771 0.000006771 -0.000003506 -0.000005806 0.000005171 -0.000000294 -0.000000698 0.000004896 0.000000989 0.000001968 0.000000126 0.000000758 -0.000002647 0.000002259 0.000000781 -0.000004686 0.000004088 -0.000002399 -0.000007177 -0.000001542 0.000000876 -0.000001845 -0.000001476 -0.000001121 0.000003967 0.000000306 -0.000000158 -0.000001028 -0.000002195 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS16 PAULAPLA Optimization prochloraz CONF208 gas EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization prochloraz CONF208 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF208/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7503 1.7495 1.7531 1.45 1.3591 1.2183 1.4744 1.4685 1.3613 1.4326 1.3921 1.38 1.3063 1.3821 1.531 1.0885 1.0916 1.52 1.0907 1.0913 1.5309 1.0946 1.0951 1.091 1.095 1.0942 1.0924 1.0943 1.4023 1.4014 1.3655 1.0745 1.0781 1.3906 1.3905 1.0789 1.3902 1.0808 1.3902 1.0808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.4758 116.7578 125.8202 115.3266 131.0494 122.4504 106.226 105.5811 113.4734 108.8723 107.1906 110.464 110.0685 106.486 113.4009 107.9562 109.0588 109.7389 108.2329 108.3427 111.3138 109.7865 109.6102 110.2273 109.7362 106.0278 107.838 109.7662 109.1287 110.3321 110.1825 109.564 123.8167 119.0411 117.1386 111.1183 111.2131 111.0963 107.7625 107.663 107.8224 121.0796 121.3752 117.4951 105.4508 122.3417 132.1608 111.9568 120.9771 127.0653 119.2279 118.9238 121.8476 118.9577 119.1501 121.8915 110.7647 121.4869 127.7452 118.6033 120.3965 121.0001 118.5822 120.4305 120.9872 119.219 119.2012 121.5797 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 39 4 4 4 4 4 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 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 21 161.5994 41.3675 -78.7158 -91.2819 91.3579 79.7439 -156.8025 -41.9879 -117.5583 5.8953 120.7099 91.1955 -30.6137 -148.1273 -73.3305 164.8604 47.3468 -161.3003 17.9958 1.6139 -179.09 -138.3385 42.3304 34.7749 -144.5562 174.751 -3.0419 0.8 -176.9928 -176.0409 4.2502 -1.4448 178.8463 1.438 -178.8747 -0.8985 178.4953 179.2737 56.9449 -59.138 56.6956 -65.6332 178.2839 -60.6143 177.0568 60.974 -64.4318 55.443 176.5527 56.3768 176.2516 -62.6387 174.4254 -65.6997 55.41 59.2171 179.2647 -60.6267 -178.7089 -58.6613 61.4473 -62.2978 57.7498 177.8584 2.363 -177.3305 179.8223 0.1288 -2.4852 177.2025 -179.9365 -0.2488 0.0341 -179.3121 177.5183 -1.828 -179.7103 0.1848 -0.0159 179.8791 179.938 -0.0915 0.2509 -179.7785 179.9279 0.0153 0.0335 -179.8791 179.9575 -0.1299 -0.0129 179.8997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00198 0.00267 0.00377 0.00462 0.00550 0.00614 0.00929 0.01055 0.01222 0.01301 0.01648 0.01713 0.01804 0.01971 0.02054 0.02304 0.02417 0.02559 0.02645 0.02958 0.03025 0.03027 0.03524 0.03740 0.03899 0.04314 0.04433 0.04558 0.04596 0.04842 0.05086 0.05168 0.05895 0.05969 0.06073 0.06904 0.07501 0.08386 0.08642 0.09868 0.09987 0.10599 0.10672 0.11315 0.11473 0.11843 0.12192 0.12543 0.13822 0.13892 0.14310 0.15895 0.15913 0.16101 0.16130 0.16220 0.18156 0.18372 0.18508 0.19668 0.20491 0.21844 0.22325 0.22996 0.23392 0.23572 0.23731 0.24452 0.25380 0.25621 0.25928 0.26160 0.26639 0.27826 0.29873 0.30379 0.31527 0.32358 0.32462 0.32931 0.33004 0.33228 0.33345 0.33524 0.33678 0.33794 0.34196 0.34437 0.34606 0.35123 0.36207 0.36499 0.36584 0.36821 0.36994 0.37457 0.37883 0.39263 0.39698 0.41597 0.43052 0.43485 0.46055 0.46499 0.47051 0.48579 0.49969 0.53353 0.57876 0.62116 0.81174 Angle between quadratic step and forces= 71.76 degrees. 1 2 0.00051554 0.00000011 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 3.30752 3.30613 3.31292 2.74006 2.56832 2.30218 2.78620 2.77507 2.57251 2.70718 2.63072 2.60791 2.46851 2.61182 2.89312 2.05692 2.06277 2.87231 2.06114 2.06222 2.89290 2.06851 2.06949 2.06173 2.06919 2.06771 2.06437 2.06797 2.64995 2.64828 2.58034 2.03053 2.03732 2.62779 2.62774 2.03881 2.62706 2.04241 2.62710 2.04241 2.01543 2.03781 2.19598 2.01283 2.28724 2.13716 1.85399 1.84274 1.98048 1.90018 1.87083 1.92796 1.92106 1.85853 1.97922 1.88419 1.90344 1.91530 1.88902 1.89094 1.94279 1.91614 1.91306 1.92383 1.91526 1.85053 1.88213 1.91578 1.90465 1.92566 1.92305 1.91225 2.16101 2.07766 2.04445 1.93938 1.94104 1.93900 1.88081 1.87907 1.88186 2.11324 2.11840 2.05068 1.84046 2.13526 2.30664 1.95402 2.11145 2.21771 2.08092 2.07561 2.12664 2.07620 2.07956 2.12741 1.93321 2.12035 2.22957 2.07002 2.10132 2.11185 2.06965 2.10191 2.11163 2.08076 2.08045 2.12197 2.82044 0.72200 -1.37385 -1.59317 1.59450 1.39179 -2.73672 -0.73283 -2.05178 0.10289 2.10678 1.59166 -0.53431 -2.58531 -1.27986 2.87736 0.82636 -2.81522 0.31409 0.02817 -3.12571 -2.41446 0.73880 0.60694 -2.52298 3.04998 -0.05309 0.01396 -3.08911 -3.07249 0.07418 -0.02522 3.12146 0.02510 -3.12195 -0.01568 3.11533 3.12892 0.99388 -1.03215 0.98953 -1.14552 3.11164 -1.05792 3.09022 1.06420 -1.12455 0.96766 3.08143 0.98396 3.07617 -1.09325 3.04430 -1.14668 0.96709 1.03353 3.12876 -1.05814 -3.11906 -1.02383 1.07246 -1.08730 1.00792 3.10421 0.04124 -3.09500 3.13849 0.00225 -0.04337 3.09277 -3.14048 -0.00434 0.00060 -3.12959 3.09828 -0.03190 -3.13654 0.00322 -0.00028 3.13948 3.14051 -0.00160 0.00438 -3.13773 3.14033 0.00027 0.00059 -3.13948 3.14085 -0.00227 -0.00022 3.13984 0.00001 0.00001 -0.00001 -0.00007 0.00003 -0.00002 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 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0.00014 -0.00002 0.00005 -0.00010 -0.00018 -0.00006 -0.00051 -0.00059 -0.00047 -0.00026 -0.00029 -0.00042 0.00012 0.00008 -0.00005 0.00040 0.00049 0.00002 0.00011 -0.00033 -0.00042 -0.00043 -0.00051 -0.00022 0.00005 -0.00013 0.00014 0.00018 0.00009 0.00011 0.00002 -0.00005 0.00005 -0.00004 0.00008 0.00047 0.00051 0.00047 0.00051 0.00056 0.00051 0.00045 0.00050 0.00045 0.00003 0.00010 -0.00010 0.00009 0.00016 -0.00004 0.00020 0.00027 0.00006 0.00016 0.00018 0.00018 0.00010 0.00011 0.00012 0.00016 0.00018 0.00018 0.00009 0.00012 0.00002 0.00004 -0.00016 -0.00013 -0.00009 -0.00005 0.00011 -0.00002 -0.00020 -0.00034 0.00002 -0.00002 0.00000 -0.00004 0.00005 0.00008 0.00002 0.00004 -0.00004 -0.00004 -0.00000 0.00000 0.00003 0.00003 0.00001 0.00001 3.30754 3.30617 3.31289 2.73973 2.56843 2.30216 2.78622 2.77508 2.57258 2.70715 2.63071 2.60793 2.46852 2.61181 2.89316 2.05691 2.06274 2.87244 2.06114 2.06220 2.89294 2.06850 2.06946 2.06174 2.06922 2.06770 2.06436 2.06797 2.64985 2.64825 2.58030 2.03053 2.03731 2.62781 2.62769 2.03881 2.62702 2.04242 2.62713 2.04241 2.01558 2.03787 2.19590 2.01274 2.28731 2.13710 1.85398 1.84269 1.98046 1.90019 1.87084 1.92791 1.92103 1.85862 1.97921 1.88424 1.90335 1.91532 1.88895 1.89106 1.94275 1.91610 1.91307 1.92383 1.91527 1.85058 1.88217 1.91589 1.90480 1.92551 1.92293 1.91223 2.16101 2.07765 2.04446 1.93934 1.94106 1.93897 1.88084 1.87909 1.88186 2.11319 2.11836 2.05075 1.84045 2.13524 2.30667 1.95404 2.11138 2.21776 2.08092 2.07565 2.12661 2.07620 2.07960 2.12737 1.93326 2.12034 2.22953 2.07002 2.10130 2.11186 2.06965 2.10191 2.11163 2.08077 2.08045 2.12197 2.82061 0.72226 -1.37371 -1.59319 1.59455 1.39169 -2.73690 -0.73289 -2.05229 0.10230 2.10631 1.59141 -0.53460 -2.58573 -1.27974 2.87743 0.82631 -2.81482 0.31458 0.02818 -3.12560 -2.41479 0.73839 0.60651 -2.52350 3.04976 -0.05304 0.01383 -3.08897 -3.07231 0.07427 -0.02510 3.12148 0.02505 -3.12190 -0.01572 3.11541 3.12938 0.99439 -1.03169 0.99004 -1.14495 3.11215 -1.05747 3.09072 1.06465 -1.12452 0.96776 3.08132 0.98405 3.07633 -1.09329 3.04450 -1.14641 0.96715 1.03370 3.12894 -1.05795 -3.11896 -1.02372 1.07257 -1.08714 1.00811 3.10440 0.04134 -3.09488 3.13851 0.00229 -0.04354 3.09264 -3.14057 -0.00440 0.00070 -3.12961 3.09807 -0.03224 -3.13651 0.00321 -0.00028 3.13944 3.14056 -0.00152 0.00440 -3.13769 3.14029 0.00023 0.00058 -3.13948 3.14088 -0.00224 -0.00021 3.13985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000008 0.002065 0.000516 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.420723e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2408.6620018078 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0503056487 0.000000 5.438248 0.000000 5.418017 5.420658 0.000000 2.981268 2.979748 5.907563 0.000000 3.866110 6.539993 8.373283 4.034852 0.000000 3.575066 5.730141 8.336510 2.933401 2.276686 0.000000 3.729267 7.696046 9.045951 4.773817 2.287106 2.384235 0.000000 4.678797 9.528885 9.841560 6.618571 4.080560 4.571624 2.226882 0.000000 3.624397 5.946593 8.428675 3.142044 3.628896 1.474394 2.904533 4.782671 0.000000 4.145231 4.708507 8.089272 2.400610 2.686269 1.468502 3.708956 5.903660 2.505978 0.000000 5.139417 6.764408 9.781368 4.279635 4.684265 2.513153 3.857667 5.646413 1.530971 3.251567 0.000000 3.535973 3.535940 6.696729 1.449975 3.057894 2.497951 4.393673 6.397749 3.352798 1.519959 4.414580 0.000000 3.490499 6.530634 8.466982 3.733097 1.218262 1.361312 1.432576 3.578546 2.525135 2.391653 3.595051 3.085714 0.000000 5.716804 7.390736 10.142412 5.082095 6.033976 3.856667 4.885967 6.314838 2.528073 4.607262 1.530857 5.561830 4.881132 0.000000 2.725200 2.720102 4.549317 1.359097 4.718926 4.048216 5.487714 7.054291 4.224155 3.635754 5.482777 2.375889 4.574263 6.134201 0.000000 4.714269 8.632493 10.123445 5.675449 3.541227 3.081693 1.392115 2.261165 3.105372 4.504909 3.581725 5.430952 2.570919 4.379454 6.495322 0.000000 3.769830 8.383724 8.926416 5.527713 2.845201 3.595701 1.380049 1.306278 4.087481 4.807793 5.154648 5.192576 2.465446 6.039431 5.963770 2.217247 0.000000 1.750263 4.010615 4.005674 2.404429 4.734329 4.369995 5.198847 6.382668 4.482684 4.370884 5.910267 3.248429 4.578088 6.470970 1.402293 6.239998 5.375301 0.000000 4.013553 1.749530 4.005345 2.407148 5.891558 5.288284 6.858162 8.434322 5.469655 4.618887 6.594654 3.252138 5.866697 7.181381 1.401408 7.875322 7.323690 2.396856 0.000000 5.179371 9.670531 10.542983 6.695468 4.391110 4.319867 2.194374 1.382117 4.288155 5.746837 4.819659 6.517039 3.605997 5.387634 7.341924 1.365455 2.141609 6.855078 8.741802 0.000000 2.711339 4.533248 2.717611 3.680943 5.884284 5.739372 6.354227 7.253302 5.827608 5.719782 7.252649 4.494273 5.835840 7.708648 2.440896 7.408802 6.315820 1.390569 2.783726 7.872444 0.000000 4.534394 2.713758 2.717389 3.682847 6.862136 6.474861 7.787084 9.132136 6.625913 5.914314 7.826818 4.497774 6.905984 8.320383 2.440616 8.846696 8.059150 2.784173 1.390541 9.579793 2.426818 0.000000 4.000143 4.001376 1.753119 4.154569 6.838466 6.642801 7.549413 8.590703 6.755820 6.356798 8.092664 4.983405 6.871629 8.534203 2.796198 8.622276 7.600802 2.391074 2.390809 9.175310 1.390180 1.390204 0.000000 3.327126 6.656537 8.446995 3.755773 3.804267 2.096860 2.465593 3.974836 1.088476 3.383957 2.166536 4.060336 2.626503 2.750911 4.604163 2.503516 3.464425 4.531678 5.933858 3.482060 5.782921 6.949486 6.864690 0.000000 3.297327 5.078904 7.622628 2.396125 4.143088 2.077666 3.729307 5.524705 1.091573 2.610874 2.163862 3.034632 3.195140 2.776947 3.423459 4.088633 4.760485 3.807313 4.592865 5.173943 5.128306 5.742386 5.943953 1.746614 0.000000 4.796423 4.580269 8.500918 2.613492 3.733602 2.081762 4.453401 6.652205 2.559759 1.090711 2.871554 2.149358 3.279280 4.125499 3.958471 5.011516 5.654790 4.878916 4.789851 6.318727 6.226805 6.156570 6.749307 3.609317 2.514130 0.000000 4.928455 5.317494 8.781828 3.338085 2.507049 2.096181 3.951608 6.132594 3.361079 1.091278 3.907952 2.130519 2.579267 5.372515 4.468558 4.769790 5.015373 5.182440 5.352708 6.001796 6.479124 6.618589 7.084415 4.174866 3.649625 1.769094 0.000000 5.676928 7.649823 10.586123 5.079626 4.606778 2.750343 3.593470 5.280534 2.162550 3.646847 1.094609 4.975952 3.531719 2.168044 6.289603 3.057660 4.915037 6.632891 7.457976 4.304743 7.984504 8.690167 8.900807 2.538098 3.066256 3.428017 4.052155 0.000000 5.645159 6.324298 9.920329 4.174952 4.924411 2.764242 4.569595 6.531001 2.160688 2.984708 1.095125 4.203252 4.000265 2.162195 5.475976 4.460233 5.909912 6.146299 6.433868 5.763219 7.505756 7.745530 8.194221 3.066171 2.501187 2.292482 3.563832 1.749120 0.000000 3.124136 4.139207 6.402663 2.088714 2.481200 2.731397 4.064005 5.886412 3.768897 2.157080 5.008497 1.091019 2.811208 6.183660 2.538834 5.281587 4.617680 2.996996 3.500674 6.220028 4.145526 4.528744 4.772118 4.246959 3.591164 3.055783 2.503593 5.443248 4.969654 0.000000 4.493742 3.026355 6.850023 2.083729 3.824407 3.434092 5.398586 7.425566 4.289866 2.158159 5.164334 1.094971 4.030301 6.312237 2.794123 6.427550 6.196429 3.889956 3.208348 7.545860 4.978075 4.460000 5.190706 5.086869 3.916693 2.505113 2.436184 5.733444 4.753532 1.785876 0.000000 5.544257 6.754847 9.512426 4.701966 6.401226 4.166577 5.444715 6.909512 2.782816 4.714859 2.178940 5.426736 5.298481 1.094184 5.652878 5.138882 6.539188 6.056939 6.578135 6.124849 7.225327 7.671779 7.939602 3.087056 2.584520 4.145588 5.608584 3.082087 2.528380 6.126911 6.117630 0.000000 6.799340 8.122501 11.154588 5.988606 6.837852 4.679799 5.709831 7.105541 3.484168 5.322105 2.178790 6.390161 5.708988 1.092416 7.095783 5.060083 6.903919 7.516076 8.076256 6.055171 8.760585 9.250661 9.538645 3.764513 3.775786 4.716844 5.977968 2.513000 2.500142 7.073314 7.052145 1.766330 0.000000 5.592194 8.030031 10.225810 5.539567 6.168876 4.166733 4.658373 5.740393 2.793661 5.171917 2.178771 6.061342 4.961581 1.094325 6.464164 3.977817 5.659015 6.569255 7.603808 4.771177 7.741012 8.646024 8.687845 2.569702 3.149591 4.878553 5.941207 2.529749 3.077874 6.532758 6.923465 1.766751 1.767117 0.000000 5.270627 8.621789 10.619249 5.733396 3.970075 3.012136 2.166335 3.316715 2.836019 4.360903 2.852416 5.501497 2.913318 3.658796 6.715608 1.074510 3.243008 6.655227 8.052862 2.233526 7.906623 9.128407 9.043660 2.463870 3.902011 4.657054 4.624203 2.130289 3.715505 5.554492 6.435634 4.546904 4.194730 3.368291 0.000000 3.503299 8.110365 8.295730 5.420863 2.691472 3.931330 2.144389 2.136891 4.614103 4.918205 5.839928 5.018535 2.719682 6.787370 5.666694 3.242269 1.078103 4.982013 6.958987 3.196726 5.792984 7.581069 7.054291 4.100237 5.125335 5.874480 5.080582 5.710629 6.496524 4.256945 5.964352 7.175492 7.704143 6.478675 4.219912 0.000000 6.101199 10.622780 11.433553 7.643083 5.443256 5.250481 3.249932 2.152190 5.052828 6.691168 5.367403 7.525334 4.637545 5.725422 8.301336 2.198200 3.165140 7.795066 9.701823 1.078890 8.781652 10.530742 10.099519 4.210325 5.946049 7.178326 6.949322 4.769979 6.354199 7.274423 8.554323 6.527126 6.271165 4.986540 2.747833 4.184098 0.000000 2.847804 5.614043 2.866883 4.552012 6.224053 6.246151 6.475171 7.039142 6.298448 6.425234 7.763357 5.300303 6.169233 8.160848 3.417194 7.499977 6.220241 2.150048 3.864519 7.777713 1.080797 3.407368 2.156018 6.073969 5.697862 7.004719 7.162474 8.428207 8.140687 4.822920 5.879560 7.733525 9.238157 8.053968 8.107558 5.650801 8.639028 0.000000 5.615184 2.853104 2.866269 4.554878 7.799829 7.412385 8.823476 10.204511 7.569640 6.730352 8.696210 5.305630 7.888967 9.164552 3.416928 9.883952 9.117180 3.864963 2.150378 10.645370 3.407277 1.080794 2.155904 7.951725 6.656104 6.893927 7.385170 9.586468 8.529833 5.399454 5.089256 8.461907 10.049813 9.548037 10.130956 8.621475 11.598466 4.302641 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3216934 0.1158208 0.0980293 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= 626 RedAO= T EigKep= 1.33D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.59D-07 NBFU= 624 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= 635 635 635 635 635 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88603462684 -2276.88603463 1 2.269953415375e+03 -1.018497514725e+04 3.229524001092e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12064 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.67% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.11D-14 1.00D-09 XBig12= 2.73D+02 6.06D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.11D-14 1.00D-09 XBig12= 7.00D+01 1.34D+00. 117 vectors produced by pass 2 Test12= 5.11D-14 1.00D-09 XBig12= 8.43D-01 7.39D-02. 117 vectors produced by pass 3 Test12= 5.11D-14 1.00D-09 XBig12= 4.28D-03 5.50D-03. 117 vectors produced by pass 4 Test12= 5.11D-14 1.00D-09 XBig12= 1.34D-05 4.60D-04. 106 vectors produced by pass 5 Test12= 5.11D-14 1.00D-09 XBig12= 2.59D-08 1.56D-05. 56 vectors produced by pass 6 Test12= 5.11D-14 1.00D-09 XBig12= 3.81D-11 4.62D-07. 5 vectors produced by pass 7 Test12= 5.11D-14 1.00D-09 XBig12= 5.07D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 752 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.433 4.219 257.320 -12.388 -9.939 178.535 390.381 8.002 405.313 -23.665 -19.068 280.470 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT98689.300S Thu Dec 9 12:20:34 2021 4.38641942e-01 1.80844539e+00 6.26603852e-01 2.91432514e+02 4.21906019e+00 2.57320380e+02 -1.23876490e+01 -9.93889598e+00 1.78534593e+02 -1.4438 0.0031 0.0035 0.0036 2.1183 3.6413 18.7561 23.8646 30.8802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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0.000002259 0.000000771 -0.000004693 0.000004083 -0.000002420 -0.000007174 -0.000001550 0.000000876 -0.000001845 -0.000001476 -0.000001122 0.000003965 0.000000306 -0.000000157 -0.000001030 -0.000002196 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 9-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF208/opt-b3 #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 prochloraz CONF208 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2408.6620018078 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0503056487 0.000000 5.438248 0.000000 5.418017 5.420658 0.000000 2.981268 2.979748 5.907563 0.000000 3.866110 6.539993 8.373283 4.034852 0.000000 3.575066 5.730141 8.336510 2.933401 2.276686 0.000000 3.729267 7.696046 9.045951 4.773817 2.287106 2.384235 0.000000 4.678797 9.528885 9.841560 6.618571 4.080560 4.571624 2.226882 0.000000 3.624397 5.946593 8.428675 3.142044 3.628896 1.474394 2.904533 4.782671 0.000000 4.145231 4.708507 8.089272 2.400610 2.686269 1.468502 3.708956 5.903660 2.505978 0.000000 5.139417 6.764408 9.781368 4.279635 4.684265 2.513153 3.857667 5.646413 1.530971 3.251567 0.000000 3.535973 3.535940 6.696729 1.449975 3.057894 2.497951 4.393673 6.397749 3.352798 1.519959 4.414580 0.000000 3.490499 6.530634 8.466982 3.733097 1.218262 1.361312 1.432576 3.578546 2.525135 2.391653 3.595051 3.085714 0.000000 5.716804 7.390736 10.142412 5.082095 6.033976 3.856667 4.885967 6.314838 2.528073 4.607262 1.530857 5.561830 4.881132 0.000000 2.725200 2.720102 4.549317 1.359097 4.718926 4.048216 5.487714 7.054291 4.224155 3.635754 5.482777 2.375889 4.574263 6.134201 0.000000 4.714269 8.632493 10.123445 5.675449 3.541227 3.081693 1.392115 2.261165 3.105372 4.504909 3.581725 5.430952 2.570919 4.379454 6.495322 0.000000 3.769830 8.383724 8.926416 5.527713 2.845201 3.595701 1.380049 1.306278 4.087481 4.807793 5.154648 5.192576 2.465446 6.039431 5.963770 2.217247 0.000000 1.750263 4.010615 4.005674 2.404429 4.734329 4.369995 5.198847 6.382668 4.482684 4.370884 5.910267 3.248429 4.578088 6.470970 1.402293 6.239998 5.375301 0.000000 4.013553 1.749530 4.005345 2.407148 5.891558 5.288284 6.858162 8.434322 5.469655 4.618887 6.594654 3.252138 5.866697 7.181381 1.401408 7.875322 7.323690 2.396856 0.000000 5.179371 9.670531 10.542983 6.695468 4.391110 4.319867 2.194374 1.382117 4.288155 5.746837 4.819659 6.517039 3.605997 5.387634 7.341924 1.365455 2.141609 6.855078 8.741802 0.000000 2.711339 4.533248 2.717611 3.680943 5.884284 5.739372 6.354227 7.253302 5.827608 5.719782 7.252649 4.494273 5.835840 7.708648 2.440896 7.408802 6.315820 1.390569 2.783726 7.872444 0.000000 4.534394 2.713758 2.717389 3.682847 6.862136 6.474861 7.787084 9.132136 6.625913 5.914314 7.826818 4.497774 6.905984 8.320383 2.440616 8.846696 8.059150 2.784173 1.390541 9.579793 2.426818 0.000000 4.000143 4.001376 1.753119 4.154569 6.838466 6.642801 7.549413 8.590703 6.755820 6.356798 8.092664 4.983405 6.871629 8.534203 2.796198 8.622276 7.600802 2.391074 2.390809 9.175310 1.390180 1.390204 0.000000 3.327126 6.656537 8.446995 3.755773 3.804267 2.096860 2.465593 3.974836 1.088476 3.383957 2.166536 4.060336 2.626503 2.750911 4.604163 2.503516 3.464425 4.531678 5.933858 3.482060 5.782921 6.949486 6.864690 0.000000 3.297327 5.078904 7.622628 2.396125 4.143088 2.077666 3.729307 5.524705 1.091573 2.610874 2.163862 3.034632 3.195140 2.776947 3.423459 4.088633 4.760485 3.807313 4.592865 5.173943 5.128306 5.742386 5.943953 1.746614 0.000000 4.796423 4.580269 8.500918 2.613492 3.733602 2.081762 4.453401 6.652205 2.559759 1.090711 2.871554 2.149358 3.279280 4.125499 3.958471 5.011516 5.654790 4.878916 4.789851 6.318727 6.226805 6.156570 6.749307 3.609317 2.514130 0.000000 4.928455 5.317494 8.781828 3.338085 2.507049 2.096181 3.951608 6.132594 3.361079 1.091278 3.907952 2.130519 2.579267 5.372515 4.468558 4.769790 5.015373 5.182440 5.352708 6.001796 6.479124 6.618589 7.084415 4.174866 3.649625 1.769094 0.000000 5.676928 7.649823 10.586123 5.079626 4.606778 2.750343 3.593470 5.280534 2.162550 3.646847 1.094609 4.975952 3.531719 2.168044 6.289603 3.057660 4.915037 6.632891 7.457976 4.304743 7.984504 8.690167 8.900807 2.538098 3.066256 3.428017 4.052155 0.000000 5.645159 6.324298 9.920329 4.174952 4.924411 2.764242 4.569595 6.531001 2.160688 2.984708 1.095125 4.203252 4.000265 2.162195 5.475976 4.460233 5.909912 6.146299 6.433868 5.763219 7.505756 7.745530 8.194221 3.066171 2.501187 2.292482 3.563832 1.749120 0.000000 3.124136 4.139207 6.402663 2.088714 2.481200 2.731397 4.064005 5.886412 3.768897 2.157080 5.008497 1.091019 2.811208 6.183660 2.538834 5.281587 4.617680 2.996996 3.500674 6.220028 4.145526 4.528744 4.772118 4.246959 3.591164 3.055783 2.503593 5.443248 4.969654 0.000000 4.493742 3.026355 6.850023 2.083729 3.824407 3.434092 5.398586 7.425566 4.289866 2.158159 5.164334 1.094971 4.030301 6.312237 2.794123 6.427550 6.196429 3.889956 3.208348 7.545860 4.978075 4.460000 5.190706 5.086869 3.916693 2.505113 2.436184 5.733444 4.753532 1.785876 0.000000 5.544257 6.754847 9.512426 4.701966 6.401226 4.166577 5.444715 6.909512 2.782816 4.714859 2.178940 5.426736 5.298481 1.094184 5.652878 5.138882 6.539188 6.056939 6.578135 6.124849 7.225327 7.671779 7.939602 3.087056 2.584520 4.145588 5.608584 3.082087 2.528380 6.126911 6.117630 0.000000 6.799340 8.122501 11.154588 5.988606 6.837852 4.679799 5.709831 7.105541 3.484168 5.322105 2.178790 6.390161 5.708988 1.092416 7.095783 5.060083 6.903919 7.516076 8.076256 6.055171 8.760585 9.250661 9.538645 3.764513 3.775786 4.716844 5.977968 2.513000 2.500142 7.073314 7.052145 1.766330 0.000000 5.592194 8.030031 10.225810 5.539567 6.168876 4.166733 4.658373 5.740393 2.793661 5.171917 2.178771 6.061342 4.961581 1.094325 6.464164 3.977817 5.659015 6.569255 7.603808 4.771177 7.741012 8.646024 8.687845 2.569702 3.149591 4.878553 5.941207 2.529749 3.077874 6.532758 6.923465 1.766751 1.767117 0.000000 5.270627 8.621789 10.619249 5.733396 3.970075 3.012136 2.166335 3.316715 2.836019 4.360903 2.852416 5.501497 2.913318 3.658796 6.715608 1.074510 3.243008 6.655227 8.052862 2.233526 7.906623 9.128407 9.043660 2.463870 3.902011 4.657054 4.624203 2.130289 3.715505 5.554492 6.435634 4.546904 4.194730 3.368291 0.000000 3.503299 8.110365 8.295730 5.420863 2.691472 3.931330 2.144389 2.136891 4.614103 4.918205 5.839928 5.018535 2.719682 6.787370 5.666694 3.242269 1.078103 4.982013 6.958987 3.196726 5.792984 7.581069 7.054291 4.100237 5.125335 5.874480 5.080582 5.710629 6.496524 4.256945 5.964352 7.175492 7.704143 6.478675 4.219912 0.000000 6.101199 10.622780 11.433553 7.643083 5.443256 5.250481 3.249932 2.152190 5.052828 6.691168 5.367403 7.525334 4.637545 5.725422 8.301336 2.198200 3.165140 7.795066 9.701823 1.078890 8.781652 10.530742 10.099519 4.210325 5.946049 7.178326 6.949322 4.769979 6.354199 7.274423 8.554323 6.527126 6.271165 4.986540 2.747833 4.184098 0.000000 2.847804 5.614043 2.866883 4.552012 6.224053 6.246151 6.475171 7.039142 6.298448 6.425234 7.763357 5.300303 6.169233 8.160848 3.417194 7.499977 6.220241 2.150048 3.864519 7.777713 1.080797 3.407368 2.156018 6.073969 5.697862 7.004719 7.162474 8.428207 8.140687 4.822920 5.879560 7.733525 9.238157 8.053968 8.107558 5.650801 8.639028 0.000000 5.615184 2.853104 2.866269 4.554878 7.799829 7.412385 8.823476 10.204511 7.569640 6.730352 8.696210 5.305630 7.888967 9.164552 3.416928 9.883952 9.117180 3.864963 2.150378 10.645370 3.407277 1.080794 2.155904 7.951725 6.656104 6.893927 7.385170 9.586468 8.529833 5.399454 5.089256 8.461907 10.049813 9.548037 10.130956 8.621475 11.598466 4.302641 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3216934 0.1158208 0.0980293 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= 626 RedAO= T EigKep= 1.33D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.59D-07 NBFU= 624 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= 635 635 635 635 635 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88603462679 -2276.88603463 1 2.269953414830e+03 -1.018497514709e+04 3.229524001471e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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. PT844.100S Thu Dec 9 12:21:13 2021 GINC-BELVIS16 PAULAPLA 09-Dec-2021 0 Wavefunction prochloraz CONF208 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.8860346 RMSD=4.387e-09 Dipole=-0.476257,-1.3609329,-1.3328756 Quadrupole=12.575947,-2.9596943,-9.6162528,4.5669226,5.4654713,-7.0821905 PG=C01 [X(C15H16Cl3N3O2)] 0 0.4798151673 1.5145005535 0.0341757723 0 1.9164923106 -3.4273853611 -1.7231691221 0 5.4920820977 0.6453519389 -1.8304069402 0 0.0659790451 -1.3612078926 -0.6344046706 0 -1.2976053909 -0.2306653947 2.9908592314 0 -2.2676943892 -0.576955385 0.9605123778 0 -2.5879590076 1.4620913087 2.1539505574 0 -2.6898451926 3.5988355824 2.7727771343 0 -2.7711780426 -0.0480634272 -0.3203525896 0 -1.666305343 -1.9163668649 0.9320943956 0 -4.1447807158 -0.6002874493 -0.7103983682 0 -0.1655285441 -1.8992838745 0.6919837555 0 -2.0036471264 0.1563844982 2.0766051904 0 -4.6272818357 -0.0062764006 -2.0362445936 0 1.3267439229 -0.9123321153 -0.8713137268 0 -3.8628198859 1.914129335 1.824747327 0 -1.9398321512 2.5298069571 2.7408484612 0 1.6753520593 0.4251841739 -0.6347791818 0 2.3106680395 -1.7516442722 -1.4111225656 0 -3.8968512951 3.2223204543 2.2145481557 0 2.9447295546 0.9145388161 -0.9226942799 0 3.587207112 -1.2889174627 -1.7110148706 0 3.8872566036 0.0450181292 -1.459514521 0 -2.7994190858 1.0386769668 -0.265791797 0 -2.0348312892 -0.3007753794 -1.0855066301 0 -2.1587137638 -2.4894295646 0.1454665463 0 -1.8538024105 -2.4114869332 1.8863423449 0 -4.8679035694 -0.3899510699 0.0839703875 0 -4.0929619415 -1.6912111818 -0.7910196186 0 0.330265748 -1.2736305189 1.4356698136 0 0.2366205635 -2.9165152009 0.7417585249 0 -3.925577974 -0.2278036174 -2.8460446636 0 -5.6015902445 -0.4111117505 -2.319449553 0 -4.7234793506 1.0817102723 -1.9685856962 0 -4.6069734311 1.2708088942 1.3923744357 0 -0.9303413214 2.4331115438 3.1067509628 0 -4.7213299147 3.913714189 2.1357202036 0 3.1875484341 1.9504306197 -0.7327219659 0 4.3269336905 -1.9562058929 -2.1301175188 Gaussian 16 9-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF208/opt-b3 #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 prochloraz CONF208 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2408.6620018078 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0503056487 0.000000 5.438248 0.000000 5.418017 5.420658 0.000000 2.981268 2.979748 5.907563 0.000000 3.866110 6.539993 8.373283 4.034852 0.000000 3.575066 5.730141 8.336510 2.933401 2.276686 0.000000 3.729267 7.696046 9.045951 4.773817 2.287106 2.384235 0.000000 4.678797 9.528885 9.841560 6.618571 4.080560 4.571624 2.226882 0.000000 3.624397 5.946593 8.428675 3.142044 3.628896 1.474394 2.904533 4.782671 0.000000 4.145231 4.708507 8.089272 2.400610 2.686269 1.468502 3.708956 5.903660 2.505978 0.000000 5.139417 6.764408 9.781368 4.279635 4.684265 2.513153 3.857667 5.646413 1.530971 3.251567 0.000000 3.535973 3.535940 6.696729 1.449975 3.057894 2.497951 4.393673 6.397749 3.352798 1.519959 4.414580 0.000000 3.490499 6.530634 8.466982 3.733097 1.218262 1.361312 1.432576 3.578546 2.525135 2.391653 3.595051 3.085714 0.000000 5.716804 7.390736 10.142412 5.082095 6.033976 3.856667 4.885967 6.314838 2.528073 4.607262 1.530857 5.561830 4.881132 0.000000 2.725200 2.720102 4.549317 1.359097 4.718926 4.048216 5.487714 7.054291 4.224155 3.635754 5.482777 2.375889 4.574263 6.134201 0.000000 4.714269 8.632493 10.123445 5.675449 3.541227 3.081693 1.392115 2.261165 3.105372 4.504909 3.581725 5.430952 2.570919 4.379454 6.495322 0.000000 3.769830 8.383724 8.926416 5.527713 2.845201 3.595701 1.380049 1.306278 4.087481 4.807793 5.154648 5.192576 2.465446 6.039431 5.963770 2.217247 0.000000 1.750263 4.010615 4.005674 2.404429 4.734329 4.369995 5.198847 6.382668 4.482684 4.370884 5.910267 3.248429 4.578088 6.470970 1.402293 6.239998 5.375301 0.000000 4.013553 1.749530 4.005345 2.407148 5.891558 5.288284 6.858162 8.434322 5.469655 4.618887 6.594654 3.252138 5.866697 7.181381 1.401408 7.875322 7.323690 2.396856 0.000000 5.179371 9.670531 10.542983 6.695468 4.391110 4.319867 2.194374 1.382117 4.288155 5.746837 4.819659 6.517039 3.605997 5.387634 7.341924 1.365455 2.141609 6.855078 8.741802 0.000000 2.711339 4.533248 2.717611 3.680943 5.884284 5.739372 6.354227 7.253302 5.827608 5.719782 7.252649 4.494273 5.835840 7.708648 2.440896 7.408802 6.315820 1.390569 2.783726 7.872444 0.000000 4.534394 2.713758 2.717389 3.682847 6.862136 6.474861 7.787084 9.132136 6.625913 5.914314 7.826818 4.497774 6.905984 8.320383 2.440616 8.846696 8.059150 2.784173 1.390541 9.579793 2.426818 0.000000 4.000143 4.001376 1.753119 4.154569 6.838466 6.642801 7.549413 8.590703 6.755820 6.356798 8.092664 4.983405 6.871629 8.534203 2.796198 8.622276 7.600802 2.391074 2.390809 9.175310 1.390180 1.390204 0.000000 3.327126 6.656537 8.446995 3.755773 3.804267 2.096860 2.465593 3.974836 1.088476 3.383957 2.166536 4.060336 2.626503 2.750911 4.604163 2.503516 3.464425 4.531678 5.933858 3.482060 5.782921 6.949486 6.864690 0.000000 3.297327 5.078904 7.622628 2.396125 4.143088 2.077666 3.729307 5.524705 1.091573 2.610874 2.163862 3.034632 3.195140 2.776947 3.423459 4.088633 4.760485 3.807313 4.592865 5.173943 5.128306 5.742386 5.943953 1.746614 0.000000 4.796423 4.580269 8.500918 2.613492 3.733602 2.081762 4.453401 6.652205 2.559759 1.090711 2.871554 2.149358 3.279280 4.125499 3.958471 5.011516 5.654790 4.878916 4.789851 6.318727 6.226805 6.156570 6.749307 3.609317 2.514130 0.000000 4.928455 5.317494 8.781828 3.338085 2.507049 2.096181 3.951608 6.132594 3.361079 1.091278 3.907952 2.130519 2.579267 5.372515 4.468558 4.769790 5.015373 5.182440 5.352708 6.001796 6.479124 6.618589 7.084415 4.174866 3.649625 1.769094 0.000000 5.676928 7.649823 10.586123 5.079626 4.606778 2.750343 3.593470 5.280534 2.162550 3.646847 1.094609 4.975952 3.531719 2.168044 6.289603 3.057660 4.915037 6.632891 7.457976 4.304743 7.984504 8.690167 8.900807 2.538098 3.066256 3.428017 4.052155 0.000000 5.645159 6.324298 9.920329 4.174952 4.924411 2.764242 4.569595 6.531001 2.160688 2.984708 1.095125 4.203252 4.000265 2.162195 5.475976 4.460233 5.909912 6.146299 6.433868 5.763219 7.505756 7.745530 8.194221 3.066171 2.501187 2.292482 3.563832 1.749120 0.000000 3.124136 4.139207 6.402663 2.088714 2.481200 2.731397 4.064005 5.886412 3.768897 2.157080 5.008497 1.091019 2.811208 6.183660 2.538834 5.281587 4.617680 2.996996 3.500674 6.220028 4.145526 4.528744 4.772118 4.246959 3.591164 3.055783 2.503593 5.443248 4.969654 0.000000 4.493742 3.026355 6.850023 2.083729 3.824407 3.434092 5.398586 7.425566 4.289866 2.158159 5.164334 1.094971 4.030301 6.312237 2.794123 6.427550 6.196429 3.889956 3.208348 7.545860 4.978075 4.460000 5.190706 5.086869 3.916693 2.505113 2.436184 5.733444 4.753532 1.785876 0.000000 5.544257 6.754847 9.512426 4.701966 6.401226 4.166577 5.444715 6.909512 2.782816 4.714859 2.178940 5.426736 5.298481 1.094184 5.652878 5.138882 6.539188 6.056939 6.578135 6.124849 7.225327 7.671779 7.939602 3.087056 2.584520 4.145588 5.608584 3.082087 2.528380 6.126911 6.117630 0.000000 6.799340 8.122501 11.154588 5.988606 6.837852 4.679799 5.709831 7.105541 3.484168 5.322105 2.178790 6.390161 5.708988 1.092416 7.095783 5.060083 6.903919 7.516076 8.076256 6.055171 8.760585 9.250661 9.538645 3.764513 3.775786 4.716844 5.977968 2.513000 2.500142 7.073314 7.052145 1.766330 0.000000 5.592194 8.030031 10.225810 5.539567 6.168876 4.166733 4.658373 5.740393 2.793661 5.171917 2.178771 6.061342 4.961581 1.094325 6.464164 3.977817 5.659015 6.569255 7.603808 4.771177 7.741012 8.646024 8.687845 2.569702 3.149591 4.878553 5.941207 2.529749 3.077874 6.532758 6.923465 1.766751 1.767117 0.000000 5.270627 8.621789 10.619249 5.733396 3.970075 3.012136 2.166335 3.316715 2.836019 4.360903 2.852416 5.501497 2.913318 3.658796 6.715608 1.074510 3.243008 6.655227 8.052862 2.233526 7.906623 9.128407 9.043660 2.463870 3.902011 4.657054 4.624203 2.130289 3.715505 5.554492 6.435634 4.546904 4.194730 3.368291 0.000000 3.503299 8.110365 8.295730 5.420863 2.691472 3.931330 2.144389 2.136891 4.614103 4.918205 5.839928 5.018535 2.719682 6.787370 5.666694 3.242269 1.078103 4.982013 6.958987 3.196726 5.792984 7.581069 7.054291 4.100237 5.125335 5.874480 5.080582 5.710629 6.496524 4.256945 5.964352 7.175492 7.704143 6.478675 4.219912 0.000000 6.101199 10.622780 11.433553 7.643083 5.443256 5.250481 3.249932 2.152190 5.052828 6.691168 5.367403 7.525334 4.637545 5.725422 8.301336 2.198200 3.165140 7.795066 9.701823 1.078890 8.781652 10.530742 10.099519 4.210325 5.946049 7.178326 6.949322 4.769979 6.354199 7.274423 8.554323 6.527126 6.271165 4.986540 2.747833 4.184098 0.000000 2.847804 5.614043 2.866883 4.552012 6.224053 6.246151 6.475171 7.039142 6.298448 6.425234 7.763357 5.300303 6.169233 8.160848 3.417194 7.499977 6.220241 2.150048 3.864519 7.777713 1.080797 3.407368 2.156018 6.073969 5.697862 7.004719 7.162474 8.428207 8.140687 4.822920 5.879560 7.733525 9.238157 8.053968 8.107558 5.650801 8.639028 0.000000 5.615184 2.853104 2.866269 4.554878 7.799829 7.412385 8.823476 10.204511 7.569640 6.730352 8.696210 5.305630 7.888967 9.164552 3.416928 9.883952 9.117180 3.864963 2.150378 10.645370 3.407277 1.080794 2.155904 7.951725 6.656104 6.893927 7.385170 9.586468 8.529833 5.399454 5.089256 8.461907 10.049813 9.548037 10.130956 8.621475 11.598466 4.302641 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3216934 0.1158208 0.0980293 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= 626 RedAO= T EigKep= 1.33D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.59D-07 NBFU= 624 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= 635 635 635 635 635 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88603462680 -2276.88603462696 -0.000000000167 -2276.88603463 2 2.269953415080e+03 -1.018497514689e+04 3.229524001023e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7657 260.16 0.0035 0.000 94 99 0.13205 96 98 -0.17669 97 98 0.67121 -2276.71089709 2 Singlet-A 4.8271 256.85 0.0087 0.000 94 99 -0.37379 96 98 0.55066 97 98 0.21904 3 Singlet-A 4.9649 249.72 0.0004 0.000 97 99 0.70104 4 Singlet-A 5.2542 235.97 0.0177 0.000 96 100 -0.19737 97 100 0.58412 97 101 0.30148 5 Singlet-A 5.2724 235.16 0.0003 0.000 95 98 0.70282 6 Singlet-A 5.3140 233.32 0.0135 0.000 96 100 0.54239 97 101 0.40481 7 Singlet-A 5.3454 231.94 0.0187 0.000 96 100 -0.37922 97 100 -0.37098 97 101 0.42802 8 Singlet-A 5.4275 228.44 0.0072 0.000 94 98 -0.27486 95 99 0.52622 96 99 -0.36981 9 Singlet-A 5.4376 228.01 0.0235 0.000 94 98 0.34507 95 99 0.46123 96 99 0.39412 10 Singlet-A 5.5781 222.27 0.0005 0.000 94 100 0.68956 PT49805S Thu Dec 9 12:55:51 2021 GINC-BELVIS16 PAULAPLA 09-Dec-2021 0 Electronic spectrum prochlorazCONF208 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.8860346 RMSD=1.850e-09 PG=C01 [X(C15H16Cl3N3O2)] 0 0.4798151673 1.5145005535 0.0341757723 0 1.9164923106 -3.4273853611 -1.7231691221 0 5.4920820977 0.6453519389 -1.8304069402 0 0.0659790451 -1.3612078926 -0.6344046706 0 -1.2976053909 -0.2306653947 2.9908592314 0 -2.2676943892 -0.576955385 0.9605123778 0 -2.5879590076 1.4620913087 2.1539505574 0 -2.6898451926 3.5988355824 2.7727771343 0 -2.7711780426 -0.0480634272 -0.3203525896 0 -1.666305343 -1.9163668649 0.9320943956 0 -4.1447807158 -0.6002874493 -0.7103983682 0 -0.1655285441 -1.8992838745 0.6919837555 0 -2.0036471264 0.1563844982 2.0766051904 0 -4.6272818357 -0.0062764006 -2.0362445936 0 1.3267439229 -0.9123321153 -0.8713137268 0 -3.8628198859 1.914129335 1.824747327 0 -1.9398321512 2.5298069571 2.7408484612 0 1.6753520593 0.4251841739 -0.6347791818 0 2.3106680395 -1.7516442722 -1.4111225656 0 -3.8968512951 3.2223204543 2.2145481557 0 2.9447295546 0.9145388161 -0.9226942799 0 3.587207112 -1.2889174627 -1.7110148706 0 3.8872566036 0.0450181292 -1.459514521 0 -2.7994190858 1.0386769668 -0.265791797 0 -2.0348312892 -0.3007753794 -1.0855066301 0 -2.1587137638 -2.4894295646 0.1454665463 0 -1.8538024105 -2.4114869332 1.8863423449 0 -4.8679035694 -0.3899510699 0.0839703875 0 -4.0929619415 -1.6912111818 -0.7910196186 0 0.330265748 -1.2736305189 1.4356698136 0 0.2366205635 -2.9165152009 0.7417585249 0 -3.925577974 -0.2278036174 -2.8460446636 0 -5.6015902445 -0.4111117505 -2.319449553 0 -4.7234793506 1.0817102723 -1.9685856962 0 -4.6069734311 1.2708088942 1.3923744357 0 -0.9303413214 2.4331115438 3.1067509628 0 -4.7213299147 3.913714189 2.1357202036 0 3.1875484341 1.9504306197 -0.7327219659 0 4.3269336905 -1.9562058929 -2.1301175188 Gaussian 16 9-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF208/opt-b3 #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 prochloraz CONF208 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1203 A 1065 A 1065 1561 1203 97 97 2408.6620018078 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0503056487 0.000000 5.438248 0.000000 5.418017 5.420658 0.000000 2.981268 2.979748 5.907563 0.000000 3.866110 6.539993 8.373283 4.034852 0.000000 3.575066 5.730141 8.336510 2.933401 2.276686 0.000000 3.729267 7.696046 9.045951 4.773817 2.287106 2.384235 0.000000 4.678797 9.528885 9.841560 6.618571 4.080560 4.571624 2.226882 0.000000 3.624397 5.946593 8.428675 3.142044 3.628896 1.474394 2.904533 4.782671 0.000000 4.145231 4.708507 8.089272 2.400610 2.686269 1.468502 3.708956 5.903660 2.505978 0.000000 5.139417 6.764408 9.781368 4.279635 4.684265 2.513153 3.857667 5.646413 1.530971 3.251567 0.000000 3.535973 3.535940 6.696729 1.449975 3.057894 2.497951 4.393673 6.397749 3.352798 1.519959 4.414580 0.000000 3.490499 6.530634 8.466982 3.733097 1.218262 1.361312 1.432576 3.578546 2.525135 2.391653 3.595051 3.085714 0.000000 5.716804 7.390736 10.142412 5.082095 6.033976 3.856667 4.885967 6.314838 2.528073 4.607262 1.530857 5.561830 4.881132 0.000000 2.725200 2.720102 4.549317 1.359097 4.718926 4.048216 5.487714 7.054291 4.224155 3.635754 5.482777 2.375889 4.574263 6.134201 0.000000 4.714269 8.632493 10.123445 5.675449 3.541227 3.081693 1.392115 2.261165 3.105372 4.504909 3.581725 5.430952 2.570919 4.379454 6.495322 0.000000 3.769830 8.383724 8.926416 5.527713 2.845201 3.595701 1.380049 1.306278 4.087481 4.807793 5.154648 5.192576 2.465446 6.039431 5.963770 2.217247 0.000000 1.750263 4.010615 4.005674 2.404429 4.734329 4.369995 5.198847 6.382668 4.482684 4.370884 5.910267 3.248429 4.578088 6.470970 1.402293 6.239998 5.375301 0.000000 4.013553 1.749530 4.005345 2.407148 5.891558 5.288284 6.858162 8.434322 5.469655 4.618887 6.594654 3.252138 5.866697 7.181381 1.401408 7.875322 7.323690 2.396856 0.000000 5.179371 9.670531 10.542983 6.695468 4.391110 4.319867 2.194374 1.382117 4.288155 5.746837 4.819659 6.517039 3.605997 5.387634 7.341924 1.365455 2.141609 6.855078 8.741802 0.000000 2.711339 4.533248 2.717611 3.680943 5.884284 5.739372 6.354227 7.253302 5.827608 5.719782 7.252649 4.494273 5.835840 7.708648 2.440896 7.408802 6.315820 1.390569 2.783726 7.872444 0.000000 4.534394 2.713758 2.717389 3.682847 6.862136 6.474861 7.787084 9.132136 6.625913 5.914314 7.826818 4.497774 6.905984 8.320383 2.440616 8.846696 8.059150 2.784173 1.390541 9.579793 2.426818 0.000000 4.000143 4.001376 1.753119 4.154569 6.838466 6.642801 7.549413 8.590703 6.755820 6.356798 8.092664 4.983405 6.871629 8.534203 2.796198 8.622276 7.600802 2.391074 2.390809 9.175310 1.390180 1.390204 0.000000 3.327126 6.656537 8.446995 3.755773 3.804267 2.096860 2.465593 3.974836 1.088476 3.383957 2.166536 4.060336 2.626503 2.750911 4.604163 2.503516 3.464425 4.531678 5.933858 3.482060 5.782921 6.949486 6.864690 0.000000 3.297327 5.078904 7.622628 2.396125 4.143088 2.077666 3.729307 5.524705 1.091573 2.610874 2.163862 3.034632 3.195140 2.776947 3.423459 4.088633 4.760485 3.807313 4.592865 5.173943 5.128306 5.742386 5.943953 1.746614 0.000000 4.796423 4.580269 8.500918 2.613492 3.733602 2.081762 4.453401 6.652205 2.559759 1.090711 2.871554 2.149358 3.279280 4.125499 3.958471 5.011516 5.654790 4.878916 4.789851 6.318727 6.226805 6.156570 6.749307 3.609317 2.514130 0.000000 4.928455 5.317494 8.781828 3.338085 2.507049 2.096181 3.951608 6.132594 3.361079 1.091278 3.907952 2.130519 2.579267 5.372515 4.468558 4.769790 5.015373 5.182440 5.352708 6.001796 6.479124 6.618589 7.084415 4.174866 3.649625 1.769094 0.000000 5.676928 7.649823 10.586123 5.079626 4.606778 2.750343 3.593470 5.280534 2.162550 3.646847 1.094609 4.975952 3.531719 2.168044 6.289603 3.057660 4.915037 6.632891 7.457976 4.304743 7.984504 8.690167 8.900807 2.538098 3.066256 3.428017 4.052155 0.000000 5.645159 6.324298 9.920329 4.174952 4.924411 2.764242 4.569595 6.531001 2.160688 2.984708 1.095125 4.203252 4.000265 2.162195 5.475976 4.460233 5.909912 6.146299 6.433868 5.763219 7.505756 7.745530 8.194221 3.066171 2.501187 2.292482 3.563832 1.749120 0.000000 3.124136 4.139207 6.402663 2.088714 2.481200 2.731397 4.064005 5.886412 3.768897 2.157080 5.008497 1.091019 2.811208 6.183660 2.538834 5.281587 4.617680 2.996996 3.500674 6.220028 4.145526 4.528744 4.772118 4.246959 3.591164 3.055783 2.503593 5.443248 4.969654 0.000000 4.493742 3.026355 6.850023 2.083729 3.824407 3.434092 5.398586 7.425566 4.289866 2.158159 5.164334 1.094971 4.030301 6.312237 2.794123 6.427550 6.196429 3.889956 3.208348 7.545860 4.978075 4.460000 5.190706 5.086869 3.916693 2.505113 2.436184 5.733444 4.753532 1.785876 0.000000 5.544257 6.754847 9.512426 4.701966 6.401226 4.166577 5.444715 6.909512 2.782816 4.714859 2.178940 5.426736 5.298481 1.094184 5.652878 5.138882 6.539188 6.056939 6.578135 6.124849 7.225327 7.671779 7.939602 3.087056 2.584520 4.145588 5.608584 3.082087 2.528380 6.126911 6.117630 0.000000 6.799340 8.122501 11.154588 5.988606 6.837852 4.679799 5.709831 7.105541 3.484168 5.322105 2.178790 6.390161 5.708988 1.092416 7.095783 5.060083 6.903919 7.516076 8.076256 6.055171 8.760585 9.250661 9.538645 3.764513 3.775786 4.716844 5.977968 2.513000 2.500142 7.073314 7.052145 1.766330 0.000000 5.592194 8.030031 10.225810 5.539567 6.168876 4.166733 4.658373 5.740393 2.793661 5.171917 2.178771 6.061342 4.961581 1.094325 6.464164 3.977817 5.659015 6.569255 7.603808 4.771177 7.741012 8.646024 8.687845 2.569702 3.149591 4.878553 5.941207 2.529749 3.077874 6.532758 6.923465 1.766751 1.767117 0.000000 5.270627 8.621789 10.619249 5.733396 3.970075 3.012136 2.166335 3.316715 2.836019 4.360903 2.852416 5.501497 2.913318 3.658796 6.715608 1.074510 3.243008 6.655227 8.052862 2.233526 7.906623 9.128407 9.043660 2.463870 3.902011 4.657054 4.624203 2.130289 3.715505 5.554492 6.435634 4.546904 4.194730 3.368291 0.000000 3.503299 8.110365 8.295730 5.420863 2.691472 3.931330 2.144389 2.136891 4.614103 4.918205 5.839928 5.018535 2.719682 6.787370 5.666694 3.242269 1.078103 4.982013 6.958987 3.196726 5.792984 7.581069 7.054291 4.100237 5.125335 5.874480 5.080582 5.710629 6.496524 4.256945 5.964352 7.175492 7.704143 6.478675 4.219912 0.000000 6.101199 10.622780 11.433553 7.643083 5.443256 5.250481 3.249932 2.152190 5.052828 6.691168 5.367403 7.525334 4.637545 5.725422 8.301336 2.198200 3.165140 7.795066 9.701823 1.078890 8.781652 10.530742 10.099519 4.210325 5.946049 7.178326 6.949322 4.769979 6.354199 7.274423 8.554323 6.527126 6.271165 4.986540 2.747833 4.184098 0.000000 2.847804 5.614043 2.866883 4.552012 6.224053 6.246151 6.475171 7.039142 6.298448 6.425234 7.763357 5.300303 6.169233 8.160848 3.417194 7.499977 6.220241 2.150048 3.864519 7.777713 1.080797 3.407368 2.156018 6.073969 5.697862 7.004719 7.162474 8.428207 8.140687 4.822920 5.879560 7.733525 9.238157 8.053968 8.107558 5.650801 8.639028 0.000000 5.615184 2.853104 2.866269 4.554878 7.799829 7.412385 8.823476 10.204511 7.569640 6.730352 8.696210 5.305630 7.888967 9.164552 3.416928 9.883952 9.117180 3.864963 2.150378 10.645370 3.407277 1.080794 2.155904 7.951725 6.656104 6.893927 7.385170 9.586468 8.529833 5.399454 5.089256 8.461907 10.049813 9.548037 10.130956 8.621475 11.598466 4.302641 0.000000 C15H16Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3216934 0.1158208 0.0980293 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= 1065 RedAO= T EigKep= 1.40D-06 NBF= 1065 NBsUse= 1061 1.00D-06 EigRej= 9.69D-07 NBFU= 1061 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= 1175 1174 1174 1174 1175 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.89037694243 -2276.96420003427 -0.073823091838 -2276.96387616410 0.000323870176 -2276.96476301764 -0.000886853549 -2276.96479745829 -0.000034440643 -2276.96480369134 -0.000006233056 -2276.96480580127 -0.000002109929 -2276.96480583814 -0.000000036866 -2276.96480584717 -0.000000009036 -2276.96480584788 -0.000000000710 -2276.96480584776 0.000000000127 -2276.96480584780 -0.000000000038 -2276.96480585 12 2.269633569836e+03 -1.018520162261e+04 3.229991550772e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243798647 LenY= 4242350235 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. PT39634.700S Thu Dec 9 13:24:21 2021 GINC-BELVIS16 PAULAPLA 09-Dec-2021 0 Single Point prochloraz CONF208 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9648058 RMSD=4.724e-09 Dipole=-0.4924172,-1.3293042,-1.3221882 Quadrupole=12.1579357,-2.9598262,-9.1981095,4.6272555,5.4387203,-6.8549534 PG=C01 [X(C15H16Cl3N3O2)] 0 0.4798151673 1.5145005535 0.0341757723 0 1.9164923106 -3.4273853611 -1.7231691221 0 5.4920820977 0.6453519389 -1.8304069402 0 0.0659790451 -1.3612078926 -0.6344046706 0 -1.2976053909 -0.2306653947 2.9908592314 0 -2.2676943892 -0.576955385 0.9605123778 0 -2.5879590076 1.4620913087 2.1539505574 0 -2.6898451926 3.5988355824 2.7727771343 0 -2.7711780426 -0.0480634272 -0.3203525896 0 -1.666305343 -1.9163668649 0.9320943956 0 -4.1447807158 -0.6002874493 -0.7103983682 0 -0.1655285441 -1.8992838745 0.6919837555 0 -2.0036471264 0.1563844982 2.0766051904 0 -4.6272818357 -0.0062764006 -2.0362445936 0 1.3267439229 -0.9123321153 -0.8713137268 0 -3.8628198859 1.914129335 1.824747327 0 -1.9398321512 2.5298069571 2.7408484612 0 1.6753520593 0.4251841739 -0.6347791818 0 2.3106680395 -1.7516442722 -1.4111225656 0 -3.8968512951 3.2223204543 2.2145481557 0 2.9447295546 0.9145388161 -0.9226942799 0 3.587207112 -1.2889174627 -1.7110148706 0 3.8872566036 0.0450181292 -1.459514521 0 -2.7994190858 1.0386769668 -0.265791797 0 -2.0348312892 -0.3007753794 -1.0855066301 0 -2.1587137638 -2.4894295646 0.1454665463 0 -1.8538024105 -2.4114869332 1.8863423449 0 -4.8679035694 -0.3899510699 0.0839703875 0 -4.0929619415 -1.6912111818 -0.7910196186 0 0.330265748 -1.2736305189 1.4356698136 0 0.2366205635 -2.9165152009 0.7417585249 0 -3.925577974 -0.2278036174 -2.8460446636 0 -5.6015902445 -0.4111117505 -2.319449553 0 -4.7234793506 1.0817102723 -1.9685856962 0 -4.6069734311 1.2708088942 1.3923744357 0 -0.9303413214 2.4331115438 3.1067509628 0 -4.7213299147 3.913714189 2.1357202036 0 3.1875484341 1.9504306197 -0.7327219659 0 4.3269336905 -1.9562058929 -2.1301175188