Gaussian 16 GINC-BELVIS16 PAULAPLA Optimization prochloraz CONF173 water EM64L-G16RevC.01 10-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 scrf=(smd,Solvent=Water) 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-2940734/Gau-6049.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2940734/" chk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/water/CONF173/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization prochloraz CONF173 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 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 1.7239 1.7218 1.7254 1.4354 1.341 1.2169 1.465 1.4594 1.3428 1.4187 1.3772 1.3612 1.3 1.3726 1.5236 1.0871 1.0885 1.5129 1.0888 1.0923 1.5207 1.0933 1.0924 1.0901 1.0904 1.0917 1.0901 1.0915 1.3961 1.3957 1.3569 1.0763 1.0784 1.385 1.3831 1.0779 1.3828 1.0807 1.3835 1.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 119.221 115.7888 123.9161 116.2892 129.0114 123.9508 106.8816 105.5565 113.0071 110.5036 107.3386 109.5305 109.8655 106.3611 113.9247 107.8362 111.2475 109.2022 107.9843 106.3691 114.2696 110.0694 106.5518 109.9121 109.6425 106.0235 109.94 110.9475 108.7059 111.1864 107.997 107.9632 124.9984 118.5219 116.4594 111.7186 110.4827 112.4208 107.2982 108.1227 106.5274 123.7437 119.2953 116.8791 105.2166 123.0467 131.7011 111.6985 122.3786 125.9105 119.563 118.383 121.9959 118.8452 118.7574 122.3785 110.6381 121.9182 127.4422 118.8645 120.1593 120.9688 118.5803 120.3146 121.1024 119.4008 119.3627 121.2272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 126.6369 3.233 -115.3393 59.3074 -124.0901 71.5133 -165.3559 -49.7734 -85.0678 38.063 153.6455 129.658 8.2763 -108.0036 -71.9267 166.6916 50.4118 151.1157 -30.5546 -5.3592 172.9705 132.7303 -45.7125 -42.1132 139.444 -175.7834 2.2752 -0.2519 177.8066 176.6043 -4.6085 0.7895 179.5767 -0.9679 -179.7033 0.7994 -178.781 63.1158 -61.1112 -175.6405 -60.5527 175.2203 60.691 -177.0377 58.7353 -55.794 -68.5048 54.7592 173.0336 52.1154 175.3794 -66.3462 167.381 -69.3551 48.9194 55.3868 174.7574 -66.3856 179.6978 -60.9316 57.9254 -64.1338 55.2368 174.0938 2.4831 179.6655 -174.1951 2.9873 -0.4705 -178.8683 176.3624 -2.0354 -0.328 179.2235 -178.1482 1.4033 175.6706 -3.3487 -1.5438 179.437 -178.735 1.861 -0.3358 -179.7398 -179.8758 -0.9905 -0.8648 178.0205 -179.2115 1.9028 0.1876 -178.6981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2465.5973595218 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= 1.05D-06 NBF= 626 NBsUse= 625 1.00D-06 EigRej= 8.32D-07 NBFU= 625 Berny optimization. local minimum Step number 38 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00401 0.00492 0.00607 0.00660 0.00841 0.00936 0.01638 0.01824 0.02193 0.02221 0.02279 0.02281 0.02299 0.02326 0.02349 0.02421 0.02469 0.02550 0.02807 0.02969 0.03364 0.03702 0.04122 0.04503 0.04921 0.05196 0.05352 0.05483 0.05584 0.05634 0.05726 0.05901 0.05979 0.07306 0.08566 0.09536 0.09779 0.10633 0.12083 0.12370 0.12966 0.13582 0.15290 0.15652 0.15870 0.15936 0.15954 0.16008 0.16022 0.16047 0.16095 0.20020 0.20811 0.21633 0.22353 0.23505 0.23556 0.24264 0.24440 0.24744 0.25036 0.25178 0.25784 0.26444 0.26900 0.28209 0.28482 0.30346 0.31380 0.32657 0.33083 0.33428 0.34181 0.34438 0.34533 0.34585 0.34640 0.34735 0.34773 0.34822 0.34966 0.35012 0.35239 0.35911 0.35925 0.36184 0.36285 0.36777 0.37202 0.37311 0.37620 0.38947 0.41221 0.43524 0.44259 0.44787 0.46428 0.46739 0.47580 0.48279 0.48616 0.49113 0.50913 0.53062 0.54459 0.60136 0.62151 0.64796 0.96657 1.34706 -3.47347291e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 3.31760 3.31403 3.32249 2.75314 2.57762 2.32333 2.80284 2.79058 2.54938 2.70460 2.62656 2.59290 2.47968 2.62657 2.89510 2.05233 2.05830 2.87317 2.05720 2.06846 2.89106 2.06850 2.06948 2.05236 2.05843 2.06848 2.06584 2.06767 2.65383 2.65332 2.57437 2.03047 2.03699 2.62700 2.62527 2.03780 2.62263 2.04288 2.62417 2.04282 2.09064 2.01765 2.15304 2.03662 2.25792 2.15752 1.86611 1.84067 1.96128 1.91341 1.87142 1.91287 1.92986 1.87256 1.99838 1.87141 1.92270 1.91182 1.87472 1.88195 1.97934 1.91557 1.86198 1.92186 1.92025 1.86028 1.99062 1.92219 1.80933 1.94854 1.89018 1.89548 2.18123 2.06531 2.03623 1.94070 1.93214 1.94825 1.88550 1.88179 1.87265 2.16189 2.07977 2.03690 1.83946 2.13087 2.31267 1.94811 2.12378 2.21114 2.09805 2.05283 2.13139 2.07817 2.06671 2.13812 1.93033 2.12482 2.22799 2.07037 2.09881 2.11392 2.06447 2.10317 2.11552 2.07931 2.08009 2.12378 1.21224 -0.99436 -3.01944 1.18741 -2.06090 1.19810 -2.95339 -0.92595 -1.52035 0.61134 2.63878 2.41257 0.28780 -1.75569 -1.12300 3.03541 0.99192 2.61712 -0.55612 -0.09711 3.01283 2.38306 -0.72908 -0.68878 2.48228 -3.08211 0.04124 -0.00123 3.12213 3.09465 -0.06473 0.00941 3.13321 -0.01326 -3.13597 0.01245 -3.12018 1.09259 -1.06492 -3.07386 -1.03941 3.08626 1.07733 -3.10020 1.02547 -0.98346 -1.21218 0.98060 3.06660 0.89033 3.08311 -1.11407 2.92988 -1.16052 0.92548 0.97709 3.07317 -1.12516 3.13116 -1.05595 1.02891 -1.10660 0.98948 3.07433 -0.00122 3.09320 -3.03850 0.05592 0.03529 -3.08511 3.07771 -0.04269 -0.00682 3.12515 -3.12745 0.00451 3.06580 -0.06222 -0.02979 3.12538 -3.11686 0.03255 0.00368 -3.13010 3.12834 -0.01240 -0.02695 3.11550 -3.11567 0.02507 0.01805 -3.12439 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 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 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-0.00002 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00008 0.00006 0.00005 0.00008 0.00006 0.00006 0.00009 0.00006 0.00006 -0.00006 -0.00006 -0.00005 -0.00007 -0.00007 -0.00006 -0.00005 -0.00005 -0.00004 0.00001 0.00002 -0.00002 -0.00002 0.00003 0.00000 0.00006 0.00004 -0.00014 -0.00005 -0.00002 0.00008 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 -0.00002 -0.00000 -0.00003 0.00002 -0.00002 0.00003 0.00004 -0.00000 0.00002 -0.00003 3.31761 3.31403 3.32249 2.75314 2.57762 2.32333 2.80284 2.79057 2.54939 2.70459 2.62655 2.59291 2.47968 2.62657 2.89510 2.05233 2.05830 2.87317 2.05720 2.06846 2.89106 2.06850 2.06948 2.05236 2.05843 2.06848 2.06584 2.06767 2.65384 2.65332 2.57437 2.03047 2.03699 2.62700 2.62527 2.03780 2.62263 2.04289 2.62416 2.04282 2.09062 2.01764 2.15304 2.03661 2.25790 2.15754 1.86611 1.84067 1.96127 1.91341 1.87142 1.91286 1.92986 1.87258 1.99837 1.87141 1.92271 1.91184 1.87471 1.88195 1.97933 1.91557 1.86197 1.92186 1.92025 1.86028 1.99062 1.92219 1.80935 1.94852 1.89019 1.89549 2.18122 2.06531 2.03623 1.94070 1.93214 1.94824 1.88550 1.88179 1.87266 2.16189 2.07978 2.03690 1.83946 2.13087 2.31267 1.94811 2.12378 2.21114 2.09804 2.05283 2.13139 2.07818 2.06670 2.13812 1.93033 2.12482 2.22799 2.07037 2.09882 2.11391 2.06447 2.10317 2.11552 2.07931 2.08009 2.12378 1.21234 -0.99423 -3.01933 1.18736 -2.06092 1.19808 -2.95343 -0.92597 -1.52031 0.61137 2.63883 2.41263 0.28784 -1.75565 -1.12300 3.03540 0.99191 2.61708 -0.55619 -0.09708 3.01283 2.38309 -0.72902 -0.68877 2.48231 -3.08203 0.04122 -0.00112 3.12213 3.09464 -0.06475 0.00938 3.13317 -0.01331 -3.13601 0.01257 -3.12015 1.09258 -1.06493 -3.07387 -1.03941 3.08627 1.07732 -3.10022 1.02546 -0.98348 -1.21210 0.98066 3.06666 0.89042 3.08317 -1.11401 2.92997 -1.16046 0.92554 0.97703 3.07311 -1.12521 3.13109 -1.05602 1.02885 -1.10665 0.98942 3.07429 -0.00121 3.09322 -3.03852 0.05590 0.03532 -3.08511 3.07777 -0.04265 -0.00696 3.12510 -3.12747 0.00459 3.06579 -0.06223 -0.02980 3.12536 -3.11690 0.03252 0.00365 -3.13011 3.12832 -0.01238 -0.02697 3.11552 -3.11563 0.02506 0.01808 -3.12442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.000827 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.202558e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 1.7556 1.7537 1.7582 1.4569 1.364 1.2295 1.4832 1.4767 1.3491 1.4312 1.3899 1.3721 1.3122 1.3899 1.532 1.086 1.0892 1.5204 1.0886 1.0946 1.5299 1.0946 1.0951 1.0861 1.0893 1.0946 1.0932 1.0942 1.4043 1.4041 1.3623 1.0745 1.0779 1.3901 1.3892 1.0784 1.3878 1.081 1.3886 1.081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 119.7847 115.6027 123.3603 116.6898 129.3691 123.617 106.9202 105.4625 112.3732 109.6301 107.2246 109.5995 110.5728 107.2899 114.4988 107.224 110.1625 109.5393 107.4137 107.8275 113.4078 109.754 106.6834 110.1144 110.0221 106.5859 114.0541 110.1333 103.6672 111.6432 108.2994 108.6033 124.9752 118.3338 116.6671 111.1941 110.7033 111.6262 108.0313 107.8188 107.2949 123.8674 119.1618 116.7059 105.3934 122.0899 132.5061 111.6187 121.6834 126.689 120.2094 117.6184 122.1195 119.0704 118.4138 122.505 110.5996 121.7435 127.6546 118.6237 120.2529 121.1187 118.2856 120.5027 121.2102 119.1359 119.1805 121.6836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 69.4565 -56.9726 -173.0014 68.0336 -118.0811 68.6459 -169.2169 -53.0531 -87.1098 35.0274 151.1911 138.2302 16.4897 -100.5934 -64.3433 173.9162 56.833 149.9498 -31.8635 -5.5642 172.6225 136.5391 -41.773 -39.464 142.224 -176.5919 2.3631 -0.0703 178.8847 177.3106 -3.7089 0.5394 179.52 -0.7598 -179.678 0.7135 -178.7729 62.6008 -61.0155 -176.1191 -59.5538 176.8299 61.7263 -177.6284 58.7553 -56.3483 -69.4527 56.1842 175.7034 51.0124 176.6493 -63.8315 167.87 -66.4932 53.0261 55.9832 176.0798 -64.467 179.4022 -60.5013 58.952 -63.4036 56.6929 176.1462 -0.07 177.2272 -174.0933 3.204 2.022 -176.7639 176.3399 -2.4459 -0.3907 179.0577 -179.1897 0.2587 175.6572 -3.5651 -1.7068 179.071 -178.5827 1.8648 0.2107 -179.3418 179.2408 -0.7103 -1.544 178.5049 -178.5148 1.4363 1.0344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0522259691 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.380260 0.000000 5.352848 5.357071 0.000000 3.016630 2.902345 5.858052 0.000000 5.335567 5.290674 7.623405 4.148538 0.000000 5.390186 3.604153 7.461973 3.001933 2.271153 0.000000 6.572130 4.490501 7.324002 4.739837 2.267633 2.348076 0.000000 8.499640 6.081356 8.279689 6.850691 4.080441 4.496878 2.202589 0.000000 6.547433 3.484877 8.136203 3.787661 3.572480 1.464961 2.868601 4.654022 0.000000 4.631055 4.108419 7.749721 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4.981353 5.618169 4.505351 3.665822 6.270475 5.530706 4.869330 5.658677 3.513284 2.272120 0.000000 5.030140 4.909579 7.990154 3.397073 2.662265 2.119685 4.066442 6.162822 3.094322 1.094579 3.237098 2.122701 2.684182 3.633739 4.133950 5.038210 4.969353 4.854995 4.829258 6.189437 5.955438 5.943135 6.406982 4.016002 3.469177 1.764318 0.000000 7.075623 4.890316 8.287906 5.025353 4.398590 2.767109 4.497613 6.221121 2.163054 2.817781 1.094605 4.321354 3.724727 2.165755 5.370583 5.137732 5.301653 6.303718 5.349616 6.129141 7.041132 6.201056 6.973045 3.057598 2.496259 2.463088 2.758897 0.000000 7.796837 5.075153 7.830730 5.915054 5.225497 3.415458 4.499328 5.796375 2.123600 4.052836 1.095121 5.500345 4.263312 2.164970 5.887704 4.771011 5.200259 6.739203 5.513673 5.554336 7.159151 6.016413 6.809342 2.453101 2.433903 3.700116 4.260225 1.755508 0.000000 2.611215 4.768290 6.754974 2.095555 2.441651 2.780774 4.013614 6.085072 4.199809 2.170081 5.083791 1.086063 2.792479 5.473894 2.723398 4.742170 5.030508 2.952370 3.980141 5.925236 4.240632 5.026114 5.103173 4.791168 4.406371 3.059574 2.514921 4.932096 6.055594 0.000000 3.964394 4.436489 7.778997 2.014699 3.816303 3.430944 5.332824 7.517866 4.552287 2.130299 5.196971 1.089272 3.995414 5.881479 3.275662 6.008764 6.428901 4.059001 4.286574 7.288686 5.413346 5.591344 6.035895 5.408925 4.468878 2.478637 2.378479 4.705566 6.084228 1.766591 0.000000 7.426114 6.542217 7.789372 6.513363 4.136371 3.402958 3.153482 3.850029 2.799136 4.474798 2.179337 5.808068 3.364455 1.094592 6.320019 3.797954 3.224378 6.695457 6.308097 4.152112 6.985027 6.625468 6.933919 2.597455 3.790853 4.745885 4.427155 3.081431 2.540191 5.915337 6.557824 0.000000 8.326425 7.060996 9.263544 6.996749 4.832562 4.071239 4.575132 5.519231 3.502374 4.638176 2.172130 6.105942 4.302318 1.093195 7.124806 5.385228 4.715467 7.714877 7.171699 5.884778 8.237638 7.738576 8.229368 3.777914 4.321698 4.724049 4.283940 2.514748 2.489770 6.359564 6.606676 1.770309 0.000000 6.727935 6.434958 8.315286 5.762205 3.090207 2.808396 3.229088 4.531218 2.870372 3.431040 2.184402 4.747272 2.723160 1.094166 5.896468 4.321842 3.457894 6.321156 6.216805 4.963887 6.932624 6.850468 7.159842 3.224933 3.863349 3.880586 3.031157 2.519275 3.083663 4.807516 5.332507 1.768707 1.761668 0.000000 4.571455 4.352203 3.524671 4.400393 3.927461 2.941619 2.161742 3.320190 2.960925 4.234166 4.335513 4.616331 2.875559 4.732116 3.367036 1.074478 3.242110 3.265716 3.150491 2.233472 2.940479 2.828504 2.685850 2.281576 3.257491 4.623444 5.025903 5.098037 4.728970 4.586833 5.691385 4.336236 5.795022 4.804100 0.000000 5.926811 7.626379 7.305559 6.478300 2.760198 3.926852 2.144354 2.138684 4.472045 4.997554 4.739470 5.660915 2.745238 3.771126 6.137885 3.246175 1.077931 5.829841 6.662800 3.204917 6.027420 6.861629 6.534530 4.165427 5.500864 5.846342 4.893127 5.395048 5.506356 5.148826 6.512258 3.317977 4.531627 3.194610 4.220728 0.000000 6.448270 6.995204 4.292374 7.049495 5.439459 5.192766 3.244162 2.161446 5.053784 6.623963 5.996007 7.095599 4.622431 5.815483 5.987629 2.193989 3.175247 5.499439 5.797353 1.078356 4.747923 5.110346 4.521183 4.072644 5.604182 7.120399 7.183002 6.976483 6.220600 6.830914 8.178410 4.966398 6.726415 5.951836 2.747752 4.193257 0.000000 2.819102 5.610229 2.868412 4.587558 5.160442 5.192208 4.537095 5.393685 5.932431 5.854779 7.392469 5.222900 4.827299 7.771279 3.420245 3.936905 5.346936 2.148366 3.857364 4.544589 1.081048 3.405851 2.155347 5.625977 5.997852 6.438896 6.663183 7.873630 7.978824 4.793343 6.139958 7.523928 8.863962 7.483915 3.519988 6.122086 4.746728 0.000000 5.616135 2.839218 2.871755 4.536332 6.546918 4.920147 5.383946 6.597207 4.618174 5.569436 6.023479 5.586238 5.555714 7.068833 3.424117 4.412578 6.577307 3.864428 2.150141 5.334846 3.406367 1.081016 2.157005 4.331860 3.999631 5.404568 6.639155 6.493939 6.070850 5.988731 6.415043 6.915075 8.018834 7.341546 3.347043 7.514314 5.367364 4.302890 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2354549 0.1901517 0.1618655 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= 634 634 634 634 634 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 2441.4297746960 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 -0.0514219041 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2481.4708229532 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 -0.0543023686 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2474.7475646724 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 -0.0525776553 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2452.7090358241 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 -0.0518326000 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2461.2591878640 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 -0.0525992730 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2477.9291234134 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 -0.0534586441 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2481.3921230155 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 -0.0537078780 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2492.7630815443 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 -0.0543526637 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2522.5008434026 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 -0.0559233473 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2513.8374041306 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 -0.0552901589 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2500.8221749239 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 -0.0545478532 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2548.4428482854 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 -0.0568973346 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2553.6902090666 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 -0.0564337414 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2525.5809063095 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 -0.0547360608 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2504.2636113249 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 -0.0545638012 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2528.3276604544 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 -0.0558603746 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2540.8248796015 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 -0.0564210836 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2552.6461866276 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 -0.0567102932 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2565.7771697772 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 -0.0580459582 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2567.0856259758 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 -0.0588107228 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2563.5138580847 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 -0.0584645188 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2557.7910389979 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 -0.0578133903 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2558.4590212944 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 -0.0579476113 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2558.8390836569 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 -0.0583516538 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2551.6189210728 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 -0.0577681209 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2557.4415738618 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 -0.0581000605 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2557.6157441177 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 -0.0579912432 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2558.3379911913 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 -0.0580617303 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2556.3098359054 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 -0.0579324421 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2555.9956327695 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 -0.0579324730 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2555.5148732115 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 -0.0579082379 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2555.3564920167 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 -0.0579043469 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2555.4946373592 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 -0.0579252090 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2555.5277070323 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 -0.0579239989 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2555.6677605872 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 -0.0579269335 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2555.6285426092 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 -0.0579259923 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2555.6109652983 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 -0.0579273547 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 626 RedAO= T EigKep= 1.21D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.43D-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= 644 644 644 644 644 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.31632259725 -2276.52231081756 -0.205988220310 -2276.84733581318 -0.325024995618 -2276.87986558728 -0.032529774097 -2276.89908103414 -0.019215446860 -2276.89953605969 -0.000455025553 -2276.89959414979 -0.000058090103 -2276.89959918282 -0.000005033026 -2276.89959974635 -0.000000563532 -2276.89959983211 -0.000000085754 -2276.89959983583 -0.000000003723 -2276.89959983665 -0.000000000817 -2276.89959983670 -0.000000000053 -2276.89959983658 0.000000000122 -2276.89959983671 -0.000000000133 -2276.89959984 15 2.270579266192e+03 -1.029865605055e+04 3.285621699685e+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. 1.64130490e-02 -1.70821676e+00 1.99515922e+00 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 0.002913264 -0.010984093 0.010347213 -0.011037189 0.000740608 -0.009961079 0.011301796 0.010714127 -0.001549205 -0.005611973 -0.009489794 -0.006592914 0.005085377 -0.004162248 0.019351375 0.001143226 -0.000301698 0.000110905 0.000672452 -0.001923771 0.000249301 -0.006703472 0.014434744 0.002946209 -0.001911348 0.002027664 -0.009040779 -0.000689586 -0.008581408 0.000607057 -0.002457532 -0.002868644 -0.001357604 -0.005047303 -0.002210827 0.011133000 -0.001978057 -0.000561936 -0.010482384 -0.003174431 0.001426770 0.002504087 0.004809762 0.005752247 0.000654888 0.006705090 -0.000184489 -0.009443720 -0.007377899 -0.006332346 0.013363899 0.000966500 0.005060579 -0.003572393 0.005062631 0.001106165 0.001606431 0.004408527 0.007637060 -0.010426258 0.004082222 0.000135276 0.003364543 -0.000232356 0.003933980 -0.003130920 -0.005920622 -0.005766134 0.000643389 0.000238253 0.000548109 0.001198238 0.001144470 -0.000787981 -0.000169643 0.000865387 0.000424761 -0.001194965 -0.000615122 0.001390864 0.001625692 0.000730445 -0.001150012 0.000656441 -0.000792680 0.000269726 -0.001925333 0.000394858 0.001351573 -0.001806215 0.001053565 -0.000971069 -0.000603414 0.001044441 0.001956492 -0.000411955 -0.002308578 -0.001143720 -0.000101755 0.002111319 0.000246610 0.001186561 -0.000277311 -0.000837976 0.000956860 0.000685743 -0.001480763 -0.000280875 0.000192259 0.000457450 -0.000349904 0.000496933 -0.000146785 0.000327946 0.000026936 0.000270888 -0.000432720 0.019351375 0.004986849 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2276.90724647242 -2276.90725189762 -0.000005425195 -2276.90725191015 -0.000000012530 -2276.90725194282 -0.000000032677 -2276.90725194560 -0.000000002773 -2276.90725194617 -0.000000000578 -2276.90725194606 0.000000000111 -2276.90725194607 -0.000000000011 -2276.90725194608 -0.000000000005 -2276.90725195 9 2.269887094037e+03 -1.047784108962e+04 3.375484047026e+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) PT448208.900S Fri Dec 10 09:01:42 2021 2.67225242e-01 -1.99635905e+00 1.97552051e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2276.9072519 4.385E-9 4.817E-6 7.6895213,-5.12516,-2.5643612,12.9557382,6.7223585,-7.9512053 C01 [X(C15H16Cl3N3O2)] -0.9084786 -1.6058694 -2.134336 -0.000004596 -0.000009528 0.000003984 -0.000000284 0.000008151 -0.000005336 0.000003720 0.000001562 0.000012317 -0.000000574 0.000001083 -0.000002687 -0.000001874 -0.000007435 -0.000000526 0.000004321 -0.000002859 -0.000004923 -0.000000417 0.000000791 0.000008883 -0.000006728 -0.000002344 0.000002453 0.000005560 0.000004771 -0.000005926 -0.000004291 0.000003192 -0.000006419 -0.000002576 0.000001896 -0.000007479 -0.000001204 -0.000003970 -0.000006448 -0.000001418 -0.000003595 -0.000003877 -0.000001597 0.000002658 -0.000001224 -0.000001085 -0.000004177 0.000000001 -0.000007111 -0.000003239 -0.000000946 0.000001320 -0.000002868 0.000006801 -0.000002866 -0.000000480 -0.000002730 0.000001843 0.000003768 0.000005048 0.000012160 -0.000001007 0.000015048 -0.000000166 -0.000006169 0.000008628 0.000001719 0.000003942 0.000003135 0.000004228 -0.000000884 0.000005682 -0.000000007 0.000003068 0.000001457 0.000001198 0.000004447 -0.000001990 -0.000002658 0.000002439 -0.000007906 -0.000002533 -0.000002646 -0.000006992 0.000000340 0.000005589 -0.000007512 0.000002741 0.000007877 -0.000004911 -0.000004091 -0.000003493 -0.000004532 -0.000005038 -0.000003867 -0.000007634 0.000001987 0.000002909 -0.000001704 0.000000053 0.000004056 -0.000007054 -0.000001002 -0.000000223 -0.000004763 0.000004819 -0.000000538 0.000002858 -0.000001787 -0.000005521 0.000002938 0.000003590 -0.000000079 0.000011882 -0.000000005 -0.000003106 0.000007800 0.000004309 0.000005832 0.000004605 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 CONF173 water 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 CONF173 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 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/water/CONF173/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 1.7556 1.7537 1.7582 1.4569 1.364 1.2295 1.4832 1.4767 1.3491 1.4312 1.3899 1.3721 1.3122 1.3899 1.532 1.086 1.0892 1.5204 1.0886 1.0946 1.5299 1.0946 1.0951 1.0861 1.0893 1.0946 1.0932 1.0942 1.4043 1.4041 1.3623 1.0745 1.0779 1.3901 1.3892 1.0784 1.3878 1.081 1.3886 1.081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 119.7847 115.6027 123.3603 116.6898 129.3691 123.617 106.9202 105.4625 112.3732 109.6301 107.2246 109.5995 110.5728 107.2899 114.4988 107.224 110.1625 109.5393 107.4137 107.8275 113.4078 109.754 106.6834 110.1144 110.0221 106.5859 114.0541 110.1333 103.6672 111.6432 108.2994 108.6033 124.9752 118.3338 116.6671 111.1941 110.7033 111.6262 108.0313 107.8188 107.2949 123.8674 119.1618 116.7059 105.3934 122.0899 132.5061 111.6187 121.6834 126.689 120.2094 117.6184 122.1195 119.0704 118.4138 122.505 110.5996 121.7435 127.6546 118.6237 120.2529 121.1187 118.2856 120.5027 121.2102 119.1359 119.1805 121.6836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 69.4565 -56.9726 -173.0014 68.0336 -118.0811 68.6459 -169.2169 -53.0531 -87.1098 35.0274 151.1911 138.2302 16.4897 -100.5934 -64.3433 173.9162 56.833 149.9498 -31.8635 -5.5642 172.6225 136.5391 -41.773 -39.464 142.224 -176.5919 2.3631 -0.0703 178.8847 177.3106 -3.7089 0.5394 179.52 -0.7598 -179.678 0.7135 -178.7729 62.6008 -61.0155 -176.1191 -59.5538 176.8299 61.7263 -177.6284 58.7553 -56.3483 -69.4527 56.1842 175.7034 51.0124 176.6493 -63.8315 167.87 -66.4932 53.0261 55.9832 176.0798 -64.467 179.4022 -60.5013 58.952 -63.4036 56.6929 176.1462 -0.07 177.2272 -174.0933 3.204 2.022 -176.7639 176.3399 -2.4459 -0.3907 179.0577 -179.1897 0.2587 175.6572 -3.5651 -1.7068 179.071 -178.5827 1.8648 0.2107 -179.3418 179.2408 -0.7103 -1.544 178.5049 -178.5148 1.4363 1.0344 -179.0145 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00381 0.00274 0.00352 0.00428 0.00538 0.00556 0.00591 0.00853 0.01194 0.01370 0.01686 0.01780 0.02030 0.02228 0.02299 0.02450 0.02593 0.02650 0.02788 0.02977 0.03421 0.03643 0.03785 0.03840 0.04275 0.04400 0.04475 0.04588 0.04652 0.05022 0.05403 0.05583 0.05806 0.06020 0.07044 0.07596 0.08212 0.08689 0.09852 0.10162 0.10255 0.10664 0.10693 0.11531 0.11717 0.12000 0.12112 0.12883 0.13450 0.14138 0.14201 0.15477 0.15544 0.15675 0.15719 0.15900 0.18497 0.19174 0.19672 0.20388 0.21716 0.21980 0.22507 0.23145 0.23678 0.23886 0.24720 0.25088 0.25185 0.25923 0.26142 0.27229 0.28375 0.29056 0.29887 0.31258 0.32539 0.32643 0.32967 0.33103 0.33181 0.33477 0.33940 0.34160 0.34355 0.34665 0.35095 0.35225 0.36456 0.36501 0.36520 0.36634 0.37145 0.37394 0.37666 0.38177 0.38860 0.40135 0.41068 0.42589 0.43455 0.45840 0.46396 0.46687 0.47663 0.50388 0.54849 0.56209 0.57542 0.75094 1.38256 Angle between quadratic step and forces= 76.81 degrees. 1 2 0.00086096 0.00000018 0.00000008 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 3.31760 3.31403 3.32249 2.75314 2.57762 2.32333 2.80284 2.79058 2.54938 2.70460 2.62656 2.59290 2.47968 2.62657 2.89510 2.05233 2.05830 2.87317 2.05720 2.06846 2.89106 2.06850 2.06948 2.05236 2.05843 2.06848 2.06584 2.06767 2.65383 2.65332 2.57437 2.03047 2.03699 2.62700 2.62527 2.03780 2.62263 2.04288 2.62417 2.04282 2.09064 2.01765 2.15304 2.03662 2.25792 2.15752 1.86611 1.84067 1.96128 1.91341 1.87142 1.91287 1.92986 1.87256 1.99838 1.87141 1.92270 1.91182 1.87472 1.88195 1.97934 1.91557 1.86198 1.92186 1.92025 1.86028 1.99062 1.92219 1.80933 1.94854 1.89018 1.89548 2.18123 2.06531 2.03623 1.94070 1.93214 1.94825 1.88550 1.88179 1.87265 2.16189 2.07977 2.03690 1.83946 2.13087 2.31267 1.94811 2.12378 2.21114 2.09805 2.05283 2.13139 2.07817 2.06671 2.13812 1.93033 2.12482 2.22799 2.07037 2.09881 2.11392 2.06447 2.10317 2.11552 2.07931 2.08009 2.12378 1.21224 -0.99436 -3.01944 1.18741 -2.06090 1.19810 -2.95339 -0.92595 -1.52035 0.61134 2.63878 2.41257 0.28780 -1.75569 -1.12300 3.03541 0.99192 2.61712 -0.55612 -0.09711 3.01283 2.38306 -0.72908 -0.68878 2.48228 -3.08211 0.04124 -0.00123 3.12213 3.09465 -0.06473 0.00941 3.13321 -0.01326 -3.13597 0.01245 -3.12018 1.09259 -1.06492 -3.07386 -1.03941 3.08626 1.07733 -3.10020 1.02547 -0.98346 -1.21218 0.98060 3.06660 0.89033 3.08311 -1.11407 2.92988 -1.16052 0.92548 0.97709 3.07317 -1.12516 3.13116 -1.05595 1.02891 -1.10660 0.98948 3.07433 -0.00122 3.09320 -3.03850 0.05592 0.03529 -3.08511 3.07771 -0.04269 -0.00682 3.12515 -3.12745 0.00451 3.06580 -0.06222 -0.02979 3.12538 -3.11686 0.03255 0.00368 -3.13010 3.12834 -0.01240 -0.02695 3.11550 -3.11567 0.02507 0.01805 -3.12439 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 -0.00002 -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 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00005 -0.00003 -0.00002 0.00003 -0.00009 0.00007 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00003 0.00001 -0.00003 0.00004 0.00003 -0.00005 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00004 -0.00003 -0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00038 0.00041 0.00040 -0.00009 -0.00006 0.00008 0.00006 0.00009 0.00014 0.00012 0.00016 0.00022 0.00020 0.00019 0.00015 0.00013 0.00012 -0.00010 -0.00017 -0.00002 -0.00009 -0.00001 0.00005 0.00002 0.00008 0.00008 0.00001 0.00006 -0.00001 -0.00004 -0.00005 -0.00001 -0.00002 -0.00005 -0.00003 0.00009 0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00026 0.00023 0.00020 0.00025 0.00022 0.00019 0.00024 0.00021 0.00018 -0.00013 -0.00013 -0.00012 -0.00014 -0.00014 -0.00013 -0.00012 -0.00012 -0.00011 0.00005 0.00003 0.00002 -0.00000 0.00002 -0.00001 0.00005 0.00002 -0.00009 -0.00003 -0.00001 0.00006 -0.00004 -0.00005 -0.00002 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 -0.00004 0.00003 -0.00004 0.00003 0.00006 -0.00001 0.00003 -0.00004 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00005 -0.00003 -0.00002 0.00003 -0.00009 0.00007 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00003 0.00001 -0.00003 0.00004 0.00003 -0.00005 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00004 -0.00003 -0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00038 0.00041 0.00040 -0.00009 -0.00006 0.00008 0.00006 0.00009 0.00014 0.00012 0.00016 0.00022 0.00020 0.00019 0.00015 0.00013 0.00012 -0.00010 -0.00017 -0.00002 -0.00009 -0.00001 0.00005 0.00002 0.00008 0.00008 0.00001 0.00006 -0.00001 -0.00004 -0.00005 -0.00001 -0.00002 -0.00005 -0.00003 0.00009 0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00026 0.00023 0.00020 0.00025 0.00022 0.00019 0.00024 0.00021 0.00018 -0.00013 -0.00013 -0.00012 -0.00014 -0.00014 -0.00013 -0.00012 -0.00012 -0.00011 0.00005 0.00003 0.00002 -0.00000 0.00002 -0.00001 0.00005 0.00002 -0.00009 -0.00003 -0.00001 0.00006 -0.00004 -0.00005 -0.00002 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 -0.00004 0.00003 -0.00004 0.00003 0.00006 -0.00001 0.00003 -0.00004 3.31763 3.31403 3.32249 2.75314 2.57763 2.32332 2.80285 2.79056 2.54939 2.70459 2.62655 2.59290 2.47969 2.62657 2.89511 2.05233 2.05830 2.87317 2.05720 2.06846 2.89107 2.06850 2.06948 2.05236 2.05843 2.06848 2.06584 2.06767 2.65384 2.65331 2.57437 2.03048 2.03699 2.62700 2.62527 2.03780 2.62263 2.04289 2.62416 2.04282 2.09059 2.01762 2.15302 2.03665 2.25783 2.15760 1.86612 1.84067 1.96127 1.91341 1.87142 1.91285 1.92986 1.87259 1.99839 1.87138 1.92273 1.91185 1.87467 1.88195 1.97933 1.91557 1.86197 1.92186 1.92025 1.86029 1.99065 1.92217 1.80938 1.94851 1.89017 1.89548 2.18124 2.06533 2.03619 1.94069 1.93214 1.94825 1.88550 1.88179 1.87266 2.16188 2.07980 2.03689 1.83946 2.13086 2.31268 1.94810 2.12378 2.21114 2.09804 2.05282 2.13140 2.07819 2.06669 2.13812 1.93033 2.12482 2.22800 2.07037 2.09882 2.11391 2.06448 2.10316 2.11552 2.07932 2.08009 2.12377 1.21262 -0.99394 -3.01904 1.18732 -2.06096 1.19818 -2.95333 -0.92586 -1.52021 0.61146 2.63894 2.41280 0.28800 -1.75549 -1.12285 3.03554 0.99205 2.61702 -0.55629 -0.09714 3.01274 2.38304 -0.72902 -0.68876 2.48236 -3.08202 0.04125 -0.00116 3.12211 3.09462 -0.06478 0.00941 3.13319 -0.01331 -3.13601 0.01254 -3.12015 1.09259 -1.06492 -3.07387 -1.03940 3.08627 1.07733 -3.10022 1.02546 -0.98349 -1.21192 0.98083 3.06680 0.89059 3.08333 -1.11388 2.93013 -1.16031 0.92566 0.97696 3.07304 -1.12528 3.13102 -1.05609 1.02878 -1.10672 0.98936 3.07422 -0.00117 3.09323 -3.03848 0.05592 0.03531 -3.08512 3.07776 -0.04267 -0.00691 3.12512 -3.12746 0.00458 3.06575 -0.06227 -0.02981 3.12535 -3.11690 0.03254 0.00366 -3.13009 3.12830 -0.01237 -0.02699 3.11553 -3.11561 0.02506 0.01809 -3.12443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.003502 0.000861 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.979322e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2555.6109652983 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 -0.0579273547 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.463003 0.000000 5.402190 5.415440 0.000000 3.072000 2.941133 5.922056 0.000000 3.890371 5.912613 6.896990 4.063395 0.000000 4.446057 3.949371 6.100055 3.123310 2.287590 0.000000 4.638395 5.605913 5.460556 4.782464 2.286954 2.366746 0.000000 6.204755 7.478492 5.916608 6.901494 4.105638 4.538109 2.220629 0.000000 5.698709 3.759735 6.155800 4.053640 3.597734 1.483199 2.891110 4.701633 0.000000 4.446170 3.872420 7.023303 2.497991 2.737242 1.476713 3.710908 5.910015 2.504696 0.000000 6.949146 4.898280 7.623145 5.194522 4.193227 2.505354 3.773871 5.316047 1.532019 3.117804 0.000000 3.309817 3.938962 6.812203 1.456900 3.034050 2.520795 4.317717 6.505411 3.743771 1.520415 4.601257 0.000000 4.107906 5.072987 6.102140 3.795927 1.229451 1.349075 1.431210 3.581170 2.494099 2.406308 3.316881 3.046972 0.000000 7.308615 6.244610 8.220571 6.090408 3.925697 3.064894 3.523275 4.666794 2.559275 3.831271 1.529884 5.261644 3.267719 0.000000 2.745067 2.727592 4.559917 1.364020 4.118250 3.101087 4.220619 6.155618 3.870926 3.124270 5.263015 2.440780 3.613332 6.121330 0.000000 4.839237 5.278159 4.252626 5.000379 3.521723 3.031897 1.389913 2.262770 3.154092 4.438137 4.297793 4.932923 2.550264 4.334396 4.104825 0.000000 5.548746 6.963400 6.289459 6.069811 2.874814 3.571570 1.372104 1.312191 3.986828 4.837486 4.524436 5.471692 2.470925 3.815954 5.536043 2.219147 0.000000 1.755601 4.012214 4.007756 2.442892 4.034328 3.699276 4.042728 5.696141 4.628782 3.981140 6.057323 3.177148 3.707291 6.655686 1.404348 3.851637 5.198124 0.000000 4.022399 1.753712 4.005223 2.387139 5.020548 3.475248 4.572237 6.350049 3.691812 3.738826 5.135321 3.499302 4.225572 6.193892 1.404075 4.116170 5.919471 2.390800 0.000000 5.802665 6.549365 4.618421 6.330315 4.391868 4.270215 2.189280 1.389920 4.274626 5.700535 5.189225 6.218976 3.594832 4.933161 5.393205 1.362299 2.150866 4.961750 5.369950 0.000000 2.697672 4.529432 2.719073 3.709948 4.815899 4.443888 4.196409 5.398316 5.108041 5.056707 6.606711 4.480262 4.327732 7.150235 2.445544 3.582930 5.226199 1.390150 2.776376 4.456483 0.000000 4.535745 2.706296 2.720354 3.674747 5.689948 4.269518 4.730963 6.109160 4.279443 4.874402 5.774640 4.722345 4.798542 6.731282 2.449036 3.886757 5.968924 2.783458 1.389232 4.929246 2.424642 0.000000 3.989153 3.993761 1.758184 4.164000 5.570683 4.669338 4.525137 5.610514 4.930966 5.409981 6.457568 5.093468 4.813968 7.165931 2.802051 3.587008 5.609831 2.388951 2.384667 4.429804 1.387836 1.388649 0.000000 5.880772 4.182450 5.556242 4.663041 3.883678 2.112268 2.485425 3.946705 1.086048 3.417213 2.154723 4.493470 2.671321 2.798697 4.174101 2.397558 3.489304 4.699972 3.850683 3.380489 4.885298 4.079351 4.577776 0.000000 5.812120 2.796850 5.982033 3.726658 4.363975 2.083990 3.750648 5.574966 1.089207 2.676330 2.169377 3.741002 3.300994 3.497884 3.560413 3.757037 4.948682 4.559176 3.100446 4.947940 5.053719 3.782925 4.699271 1.751862 0.000000 5.201788 3.301950 7.264770 2.692061 3.788291 2.077935 4.444388 6.605951 2.481258 1.088623 2.958386 2.145672 3.287949 4.028547 3.382873 4.981353 5.618169 4.505351 3.665822 6.270475 5.530706 4.869330 5.658677 3.513284 2.272120 0.000000 5.030140 4.909579 7.990154 3.397073 2.662265 2.119685 4.066442 6.162822 3.094322 1.094579 3.237098 2.122701 2.684182 3.633739 4.133950 5.038210 4.969353 4.854995 4.829258 6.189437 5.955438 5.943135 6.406982 4.016002 3.469177 1.764318 0.000000 7.075623 4.890316 8.287906 5.025353 4.398590 2.767109 4.497613 6.221121 2.163054 2.817781 1.094605 4.321354 3.724727 2.165755 5.370583 5.137732 5.301653 6.303718 5.349616 6.129141 7.041132 6.201056 6.973045 3.057598 2.496259 2.463088 2.758897 0.000000 7.796837 5.075153 7.830730 5.915054 5.225497 3.415458 4.499328 5.796375 2.123600 4.052836 1.095121 5.500345 4.263312 2.164970 5.887704 4.771011 5.200259 6.739203 5.513673 5.554336 7.159151 6.016413 6.809342 2.453101 2.433903 3.700116 4.260225 1.755508 0.000000 2.611215 4.768290 6.754974 2.095555 2.441651 2.780774 4.013614 6.085072 4.199809 2.170081 5.083791 1.086063 2.792479 5.473894 2.723398 4.742170 5.030508 2.952370 3.980141 5.925236 4.240632 5.026114 5.103173 4.791168 4.406371 3.059574 2.514921 4.932096 6.055594 0.000000 3.964394 4.436489 7.778997 2.014699 3.816303 3.430944 5.332824 7.517866 4.552287 2.130299 5.196971 1.089272 3.995414 5.881479 3.275662 6.008764 6.428901 4.059001 4.286574 7.288686 5.413346 5.591344 6.035895 5.408925 4.468878 2.478637 2.378479 4.705566 6.084228 1.766591 0.000000 7.426114 6.542217 7.789372 6.513363 4.136371 3.402958 3.153482 3.850029 2.799136 4.474798 2.179337 5.808068 3.364455 1.094592 6.320019 3.797954 3.224378 6.695457 6.308097 4.152112 6.985027 6.625468 6.933919 2.597455 3.790853 4.745885 4.427155 3.081431 2.540191 5.915337 6.557824 0.000000 8.326425 7.060996 9.263544 6.996749 4.832562 4.071239 4.575132 5.519231 3.502374 4.638176 2.172130 6.105942 4.302318 1.093195 7.124806 5.385228 4.715467 7.714877 7.171699 5.884778 8.237638 7.738576 8.229368 3.777914 4.321698 4.724049 4.283940 2.514748 2.489770 6.359564 6.606676 1.770309 0.000000 6.727935 6.434958 8.315286 5.762205 3.090207 2.808396 3.229088 4.531218 2.870372 3.431040 2.184402 4.747272 2.723160 1.094166 5.896468 4.321842 3.457894 6.321156 6.216805 4.963887 6.932624 6.850468 7.159842 3.224933 3.863349 3.880586 3.031157 2.519275 3.083663 4.807516 5.332507 1.768707 1.761668 0.000000 4.571455 4.352203 3.524671 4.400393 3.927461 2.941619 2.161742 3.320190 2.960925 4.234166 4.335513 4.616331 2.875559 4.732116 3.367036 1.074478 3.242110 3.265716 3.150491 2.233472 2.940479 2.828504 2.685850 2.281576 3.257491 4.623444 5.025903 5.098037 4.728970 4.586833 5.691385 4.336236 5.795022 4.804100 0.000000 5.926811 7.626379 7.305559 6.478300 2.760198 3.926852 2.144354 2.138684 4.472045 4.997554 4.739470 5.660915 2.745238 3.771126 6.137885 3.246175 1.077931 5.829841 6.662800 3.204917 6.027420 6.861629 6.534530 4.165427 5.500864 5.846342 4.893127 5.395048 5.506356 5.148826 6.512258 3.317977 4.531627 3.194610 4.220728 0.000000 6.448270 6.995204 4.292374 7.049495 5.439459 5.192766 3.244162 2.161446 5.053784 6.623963 5.996007 7.095599 4.622431 5.815483 5.987629 2.193989 3.175247 5.499439 5.797353 1.078356 4.747923 5.110346 4.521183 4.072644 5.604182 7.120399 7.183002 6.976483 6.220600 6.830914 8.178410 4.966398 6.726415 5.951836 2.747752 4.193257 0.000000 2.819102 5.610229 2.868412 4.587558 5.160442 5.192208 4.537095 5.393685 5.932431 5.854779 7.392469 5.222900 4.827299 7.771279 3.420245 3.936905 5.346936 2.148366 3.857364 4.544589 1.081048 3.405851 2.155347 5.625977 5.997852 6.438896 6.663183 7.873630 7.978824 4.793343 6.139958 7.523928 8.863962 7.483915 3.519988 6.122086 4.746728 0.000000 5.616135 2.839218 2.871755 4.536332 6.546918 4.920147 5.383946 6.597207 4.618174 5.569436 6.023479 5.586238 5.555714 7.068833 3.424117 4.412578 6.577307 3.864428 2.150141 5.334846 3.406367 1.081016 2.157005 4.331860 3.999631 5.404568 6.639155 6.493939 6.070850 5.988731 6.415043 6.915075 8.018834 7.341546 3.347043 7.514314 5.367364 4.302890 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2354549 0.1901517 0.1618655 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= 1.21D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.43D-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= 644 644 644 644 644 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.90725194618 -2276.90725194608 0.000000000097 -2276.90725195 2 2.269887094456e+03 -1.047784109012e+04 3.375484047107e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12036 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.11D-14 1.00D-09 XBig12= 2.55D+02 4.33D+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= 4.98D+01 9.76D-01. 117 vectors produced by pass 2 Test12= 5.11D-14 1.00D-09 XBig12= 4.18D-01 4.70D-02. 117 vectors produced by pass 3 Test12= 5.11D-14 1.00D-09 XBig12= 2.11D-03 2.76D-03. 117 vectors produced by pass 4 Test12= 5.11D-14 1.00D-09 XBig12= 6.34D-06 2.04D-04. 108 vectors produced by pass 5 Test12= 5.11D-14 1.00D-09 XBig12= 1.35D-08 8.50D-06. 53 vectors produced by pass 6 Test12= 5.11D-14 1.00D-09 XBig12= 2.66D-11 5.46D-07. 3 vectors produced by pass 7 Test12= 5.11D-14 1.00D-09 XBig12= 3.89D-14 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 749 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 339.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.018 -41.140 377.882 -31.048 0.946 357.145 292.704 -42.047 402.065 -36.919 -1.506 389.940 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT119031.300S Fri Dec 10 10:24:47 2021 2.67225181e-01 -1.99635903e+00 1.97552059e+00 2.83017813e+02 -4.11400131e+01 3.77881790e+02 -3.10480919e+01 9.46007830e-01 3.57145312e+02 -12.0517 -8.8135 -0.0016 0.0006 0.0022 10.2824 15.4116 33.5898 41.5759 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 -1.2812 33.4016 41.4887 48.8717 63.7587 77.6279 91.1931 95.7914 124.2262 132.4866 146.8758 166.5713 189.5085 201.1083 203.2535 213.1953 243.2424 254.6889 273.6413 291.7612 323.9389 334.9706 353.1133 372.4562 391.9040 425.9814 429.4614 436.9083 483.9522 519.6801 530.2836 553.9264 579.4496 588.2755 633.7403 660.4838 668.6998 675.5391 747.0250 772.8649 785.4672 790.9085 809.7919 819.8165 843.6283 860.7351 867.0188 877.2463 891.1470 895.4322 897.5135 921.2066 927.3344 986.9158 1015.9867 1036.0951 1054.6424 1080.2192 1091.1611 1095.9194 1103.5060 1120.6712 1143.0922 1149.3598 1190.4582 1225.3720 1234.6736 1244.1918 1274.5707 1281.8056 1288.3374 1295.8115 1310.4238 1325.0643 1331.2582 1366.2528 1380.5338 1392.1726 1399.3632 1409.5230 1411.3278 1415.5574 1442.7862 1458.9711 1469.7049 1478.3547 1485.2213 1498.4687 1500.1459 1504.9832 1520.6353 1552.7812 1580.2058 1602.8151 1659.5300 3021.0924 3030.1202 3048.4542 3059.4081 3085.7544 3088.5308 3104.3437 3107.0397 3132.1050 3160.6514 3169.2364 3219.6655 3220.5811 3253.8811 3272.6758 3307.5369 6.6410 7.1046 8.3723 4.3713 5.6498 8.9793 6.3590 4.3147 4.1956 3.7216 5.9771 4.1468 20.3328 5.4409 11.2749 4.7838 3.4265 3.6702 1.4526 4.8883 3.5424 3.7436 6.9841 24.9487 2.9161 4.2000 3.8130 8.2477 2.8168 5.0311 3.8801 2.9013 6.4062 3.3605 3.7530 3.6973 3.5954 6.1364 6.7694 4.3531 1.2243 9.1238 1.6639 4.1575 1.4617 3.2922 2.7868 1.4680 1.3851 1.7757 1.8324 5.5619 1.5191 2.7803 3.9524 2.1744 2.7605 2.1970 3.0321 2.2865 1.9186 1.5308 2.7205 2.2622 3.2843 2.2455 1.6222 3.1451 1.5328 6.0617 1.6426 1.2552 1.4233 4.4074 1.2002 1.6793 1.7670 1.7139 1.3108 2.8969 1.4015 1.3459 1.6013 2.6820 1.0551 1.1714 1.0807 1.0680 1.1526 1.9221 1.5776 4.4249 8.6490 6.6611 8.2128 1.0359 1.0608 1.0694 1.1012 1.1027 1.1011 1.0646 1.0621 1.0971 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0.000002741 0.000007877 -0.000004912 -0.000004089 -0.000003492 -0.000004531 -0.000005038 -0.000003868 -0.000007634 0.000001987 0.000002908 -0.000001704 0.000000054 0.000004056 -0.000007054 -0.000001002 -0.000000223 -0.000004763 0.000004818 -0.000000537 0.000002860 -0.000001788 -0.000005521 0.000002939 0.000003590 -0.000000078 0.000011882 -0.000000004 -0.000003105 0.000007801 0.000004309 0.000005832 0.000004604 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 10-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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 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/water/CONF173/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction prochloraz CONF173 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 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 2555.6109652983 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 -0.0579273547 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.463003 0.000000 5.402190 5.415440 0.000000 3.072000 2.941133 5.922056 0.000000 3.890371 5.912613 6.896990 4.063395 0.000000 4.446057 3.949371 6.100055 3.123310 2.287590 0.000000 4.638395 5.605913 5.460556 4.782464 2.286954 2.366746 0.000000 6.204755 7.478492 5.916608 6.901494 4.105638 4.538109 2.220629 0.000000 5.698709 3.759735 6.155800 4.053640 3.597734 1.483199 2.891110 4.701633 0.000000 4.446170 3.872420 7.023303 2.497991 2.737242 1.476713 3.710908 5.910015 2.504696 0.000000 6.949146 4.898280 7.623145 5.194522 4.193227 2.505354 3.773871 5.316047 1.532019 3.117804 0.000000 3.309817 3.938962 6.812203 1.456900 3.034050 2.520795 4.317717 6.505411 3.743771 1.520415 4.601257 0.000000 4.107906 5.072987 6.102140 3.795927 1.229451 1.349075 1.431210 3.581170 2.494099 2.406308 3.316881 3.046972 0.000000 7.308615 6.244610 8.220571 6.090408 3.925697 3.064894 3.523275 4.666794 2.559275 3.831271 1.529884 5.261644 3.267719 0.000000 2.745067 2.727592 4.559917 1.364020 4.118250 3.101087 4.220619 6.155618 3.870926 3.124270 5.263015 2.440780 3.613332 6.121330 0.000000 4.839237 5.278159 4.252626 5.000379 3.521723 3.031897 1.389913 2.262770 3.154092 4.438137 4.297793 4.932923 2.550264 4.334396 4.104825 0.000000 5.548746 6.963400 6.289459 6.069811 2.874814 3.571570 1.372104 1.312191 3.986828 4.837486 4.524436 5.471692 2.470925 3.815954 5.536043 2.219147 0.000000 1.755601 4.012214 4.007756 2.442892 4.034328 3.699276 4.042728 5.696141 4.628782 3.981140 6.057323 3.177148 3.707291 6.655686 1.404348 3.851637 5.198124 0.000000 4.022399 1.753712 4.005223 2.387139 5.020548 3.475248 4.572237 6.350049 3.691812 3.738826 5.135321 3.499302 4.225572 6.193892 1.404075 4.116170 5.919471 2.390800 0.000000 5.802665 6.549365 4.618421 6.330315 4.391868 4.270215 2.189280 1.389920 4.274626 5.700535 5.189225 6.218976 3.594832 4.933161 5.393205 1.362299 2.150866 4.961750 5.369950 0.000000 2.697672 4.529432 2.719073 3.709948 4.815899 4.443888 4.196409 5.398316 5.108041 5.056707 6.606711 4.480262 4.327732 7.150235 2.445544 3.582930 5.226199 1.390150 2.776376 4.456483 0.000000 4.535745 2.706296 2.720354 3.674747 5.689948 4.269518 4.730963 6.109160 4.279443 4.874402 5.774640 4.722345 4.798542 6.731282 2.449036 3.886757 5.968924 2.783458 1.389232 4.929246 2.424642 0.000000 3.989153 3.993761 1.758184 4.164000 5.570683 4.669338 4.525137 5.610514 4.930966 5.409981 6.457568 5.093468 4.813968 7.165931 2.802051 3.587008 5.609831 2.388951 2.384667 4.429804 1.387836 1.388649 0.000000 5.880772 4.182450 5.556242 4.663041 3.883678 2.112268 2.485425 3.946705 1.086048 3.417213 2.154723 4.493470 2.671321 2.798697 4.174101 2.397558 3.489304 4.699972 3.850683 3.380489 4.885298 4.079351 4.577776 0.000000 5.812120 2.796850 5.982033 3.726658 4.363975 2.083990 3.750648 5.574966 1.089207 2.676330 2.169377 3.741002 3.300994 3.497884 3.560413 3.757037 4.948682 4.559176 3.100446 4.947940 5.053719 3.782925 4.699271 1.751862 0.000000 5.201788 3.301950 7.264770 2.692061 3.788291 2.077935 4.444388 6.605951 2.481258 1.088623 2.958386 2.145672 3.287949 4.028547 3.382873 4.981353 5.618169 4.505351 3.665822 6.270475 5.530706 4.869330 5.658677 3.513284 2.272120 0.000000 5.030140 4.909579 7.990154 3.397073 2.662265 2.119685 4.066442 6.162822 3.094322 1.094579 3.237098 2.122701 2.684182 3.633739 4.133950 5.038210 4.969353 4.854995 4.829258 6.189437 5.955438 5.943135 6.406982 4.016002 3.469177 1.764318 0.000000 7.075623 4.890316 8.287906 5.025353 4.398590 2.767109 4.497613 6.221121 2.163054 2.817781 1.094605 4.321354 3.724727 2.165755 5.370583 5.137732 5.301653 6.303718 5.349616 6.129141 7.041132 6.201056 6.973045 3.057598 2.496259 2.463088 2.758897 0.000000 7.796837 5.075153 7.830730 5.915054 5.225497 3.415458 4.499328 5.796375 2.123600 4.052836 1.095121 5.500345 4.263312 2.164970 5.887704 4.771011 5.200259 6.739203 5.513673 5.554336 7.159151 6.016413 6.809342 2.453101 2.433903 3.700116 4.260225 1.755508 0.000000 2.611215 4.768290 6.754974 2.095555 2.441651 2.780774 4.013614 6.085072 4.199809 2.170081 5.083791 1.086063 2.792479 5.473894 2.723398 4.742170 5.030508 2.952370 3.980141 5.925236 4.240632 5.026114 5.103173 4.791168 4.406371 3.059574 2.514921 4.932096 6.055594 0.000000 3.964394 4.436489 7.778997 2.014699 3.816303 3.430944 5.332824 7.517866 4.552287 2.130299 5.196971 1.089272 3.995414 5.881479 3.275662 6.008764 6.428901 4.059001 4.286574 7.288686 5.413346 5.591344 6.035895 5.408925 4.468878 2.478637 2.378479 4.705566 6.084228 1.766591 0.000000 7.426114 6.542217 7.789372 6.513363 4.136371 3.402958 3.153482 3.850029 2.799136 4.474798 2.179337 5.808068 3.364455 1.094592 6.320019 3.797954 3.224378 6.695457 6.308097 4.152112 6.985027 6.625468 6.933919 2.597455 3.790853 4.745885 4.427155 3.081431 2.540191 5.915337 6.557824 0.000000 8.326425 7.060996 9.263544 6.996749 4.832562 4.071239 4.575132 5.519231 3.502374 4.638176 2.172130 6.105942 4.302318 1.093195 7.124806 5.385228 4.715467 7.714877 7.171699 5.884778 8.237638 7.738576 8.229368 3.777914 4.321698 4.724049 4.283940 2.514748 2.489770 6.359564 6.606676 1.770309 0.000000 6.727935 6.434958 8.315286 5.762205 3.090207 2.808396 3.229088 4.531218 2.870372 3.431040 2.184402 4.747272 2.723160 1.094166 5.896468 4.321842 3.457894 6.321156 6.216805 4.963887 6.932624 6.850468 7.159842 3.224933 3.863349 3.880586 3.031157 2.519275 3.083663 4.807516 5.332507 1.768707 1.761668 0.000000 4.571455 4.352203 3.524671 4.400393 3.927461 2.941619 2.161742 3.320190 2.960925 4.234166 4.335513 4.616331 2.875559 4.732116 3.367036 1.074478 3.242110 3.265716 3.150491 2.233472 2.940479 2.828504 2.685850 2.281576 3.257491 4.623444 5.025903 5.098037 4.728970 4.586833 5.691385 4.336236 5.795022 4.804100 0.000000 5.926811 7.626379 7.305559 6.478300 2.760198 3.926852 2.144354 2.138684 4.472045 4.997554 4.739470 5.660915 2.745238 3.771126 6.137885 3.246175 1.077931 5.829841 6.662800 3.204917 6.027420 6.861629 6.534530 4.165427 5.500864 5.846342 4.893127 5.395048 5.506356 5.148826 6.512258 3.317977 4.531627 3.194610 4.220728 0.000000 6.448270 6.995204 4.292374 7.049495 5.439459 5.192766 3.244162 2.161446 5.053784 6.623963 5.996007 7.095599 4.622431 5.815483 5.987629 2.193989 3.175247 5.499439 5.797353 1.078356 4.747923 5.110346 4.521183 4.072644 5.604182 7.120399 7.183002 6.976483 6.220600 6.830914 8.178410 4.966398 6.726415 5.951836 2.747752 4.193257 0.000000 2.819102 5.610229 2.868412 4.587558 5.160442 5.192208 4.537095 5.393685 5.932431 5.854779 7.392469 5.222900 4.827299 7.771279 3.420245 3.936905 5.346936 2.148366 3.857364 4.544589 1.081048 3.405851 2.155347 5.625977 5.997852 6.438896 6.663183 7.873630 7.978824 4.793343 6.139958 7.523928 8.863962 7.483915 3.519988 6.122086 4.746728 0.000000 5.616135 2.839218 2.871755 4.536332 6.546918 4.920147 5.383946 6.597207 4.618174 5.569436 6.023479 5.586238 5.555714 7.068833 3.424117 4.412578 6.577307 3.864428 2.150141 5.334846 3.406367 1.081016 2.157005 4.331860 3.999631 5.404568 6.639155 6.493939 6.070850 5.988731 6.415043 6.915075 8.018834 7.341546 3.347043 7.514314 5.367364 4.302890 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2354549 0.1901517 0.1618655 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= 1.21D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.43D-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= 645 645 645 645 645 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.90725194622 -2276.90725194627 -0.000000000057 -2276.90725195 2 2.269887094348e+03 -1.047784108948e+04 3.375484046580e+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. PT1874.100S Fri Dec 10 10:26:12 2021 GINC-BELVIS16 PAULAPLA 10-Dec-2021 0 Wavefunction prochloraz CONF173 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9072519 RMSD=3.751e-10 Dipole=-0.9084785,-1.6058694,-2.1343361 Quadrupole=7.6895215,-5.1251609,-2.5643606,12.9557393,6.7223587,-7.9512058 PG=C01 [X(C15H16Cl3N3O2)] 0 2.1531524872 -0.9840729371 2.2239808725 0 0.2796948292 -2.0340725271 -2.7991717231 0 2.6598889752 2.7025903289 -1.6920621794 0 0.7201166151 -2.6145816734 0.0502668839 0 -1.6954824757 -0.5311578292 2.5672897938 0 -1.8588341289 -0.8721666814 0.311165336 0 -1.7485014524 1.3124050883 1.215024619 0 -2.1528646948 3.4484914755 1.6675929383 0 -2.5688001953 -0.4536194347 -0.9219789513 0 -1.7197489716 -2.3296218695 0.5039348523 0 -4.0590503654 -0.8070215939 -0.8853317695 0 -0.3582812991 -2.7705958523 1.0173632744 0 -1.7774800952 -0.1041434503 1.4172963778 0 -4.8239348994 -0.1001587926 0.2353116838 0 1.1413550261 -1.3651871797 -0.2991936723 0 -1.0620848554 2.0527170616 0.2597080072 0 -2.3800116777 2.210370605 2.0381415969 0 1.8115540856 -0.4926333314 0.5735471299 0 1.0192045773 -0.9507266613 -1.6351307465 0 -1.3193286965 3.3565647175 0.5591506749 0 2.2749743495 0.7519427813 0.1627083282 0 1.4849941345 0.2799782433 -2.0805194514 0 2.0970066217 1.1233301763 -1.1626169467 0 -2.4515867374 0.616561482 -1.065065236 0 -2.0787322696 -0.9478335289 -1.759808671 0 -1.9171109683 -2.8021275951 -0.4567346915 0 -2.4702184333 -2.6894791147 1.2148512571 0 -4.1800743324 -1.8913925496 -0.7978491009 0 -4.4733640234 -0.523750211 -1.8586719176 0 -0.100779486 -2.2732629678 1.9478925996 0 -0.3912620691 -3.844775806 1.1950246272 0 -4.7061202355 0.9861582223 0.170754503 0 -5.8914566561 -0.3287222092 0.178466158 0 -4.4756772444 -0.4165994216 1.2231283009 0 -0.4648240037 1.5870641944 -0.5024925397 0 -2.9918240014 1.8874546344 2.8647890187 0 -0.9508048067 4.2340240113 0.0520937442 0 2.7740281067 1.4059827711 0.8640228148 0 1.3644216937 0.5707247046 -3.1146973882 Gaussian 16 10-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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 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/water/CONF173/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum prochloraz CONF173 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 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 2555.6109652983 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 -0.0579273547 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.463003 0.000000 5.402190 5.415440 0.000000 3.072000 2.941133 5.922056 0.000000 3.890371 5.912613 6.896990 4.063395 0.000000 4.446057 3.949371 6.100055 3.123310 2.287590 0.000000 4.638395 5.605913 5.460556 4.782464 2.286954 2.366746 0.000000 6.204755 7.478492 5.916608 6.901494 4.105638 4.538109 2.220629 0.000000 5.698709 3.759735 6.155800 4.053640 3.597734 1.483199 2.891110 4.701633 0.000000 4.446170 3.872420 7.023303 2.497991 2.737242 1.476713 3.710908 5.910015 2.504696 0.000000 6.949146 4.898280 7.623145 5.194522 4.193227 2.505354 3.773871 5.316047 1.532019 3.117804 0.000000 3.309817 3.938962 6.812203 1.456900 3.034050 2.520795 4.317717 6.505411 3.743771 1.520415 4.601257 0.000000 4.107906 5.072987 6.102140 3.795927 1.229451 1.349075 1.431210 3.581170 2.494099 2.406308 3.316881 3.046972 0.000000 7.308615 6.244610 8.220571 6.090408 3.925697 3.064894 3.523275 4.666794 2.559275 3.831271 1.529884 5.261644 3.267719 0.000000 2.745067 2.727592 4.559917 1.364020 4.118250 3.101087 4.220619 6.155618 3.870926 3.124270 5.263015 2.440780 3.613332 6.121330 0.000000 4.839237 5.278159 4.252626 5.000379 3.521723 3.031897 1.389913 2.262770 3.154092 4.438137 4.297793 4.932923 2.550264 4.334396 4.104825 0.000000 5.548746 6.963400 6.289459 6.069811 2.874814 3.571570 1.372104 1.312191 3.986828 4.837486 4.524436 5.471692 2.470925 3.815954 5.536043 2.219147 0.000000 1.755601 4.012214 4.007756 2.442892 4.034328 3.699276 4.042728 5.696141 4.628782 3.981140 6.057323 3.177148 3.707291 6.655686 1.404348 3.851637 5.198124 0.000000 4.022399 1.753712 4.005223 2.387139 5.020548 3.475248 4.572237 6.350049 3.691812 3.738826 5.135321 3.499302 4.225572 6.193892 1.404075 4.116170 5.919471 2.390800 0.000000 5.802665 6.549365 4.618421 6.330315 4.391868 4.270215 2.189280 1.389920 4.274626 5.700535 5.189225 6.218976 3.594832 4.933161 5.393205 1.362299 2.150866 4.961750 5.369950 0.000000 2.697672 4.529432 2.719073 3.709948 4.815899 4.443888 4.196409 5.398316 5.108041 5.056707 6.606711 4.480262 4.327732 7.150235 2.445544 3.582930 5.226199 1.390150 2.776376 4.456483 0.000000 4.535745 2.706296 2.720354 3.674747 5.689948 4.269518 4.730963 6.109160 4.279443 4.874402 5.774640 4.722345 4.798542 6.731282 2.449036 3.886757 5.968924 2.783458 1.389232 4.929246 2.424642 0.000000 3.989153 3.993761 1.758184 4.164000 5.570683 4.669338 4.525137 5.610514 4.930966 5.409981 6.457568 5.093468 4.813968 7.165931 2.802051 3.587008 5.609831 2.388951 2.384667 4.429804 1.387836 1.388649 0.000000 5.880772 4.182450 5.556242 4.663041 3.883678 2.112268 2.485425 3.946705 1.086048 3.417213 2.154723 4.493470 2.671321 2.798697 4.174101 2.397558 3.489304 4.699972 3.850683 3.380489 4.885298 4.079351 4.577776 0.000000 5.812120 2.796850 5.982033 3.726658 4.363975 2.083990 3.750648 5.574966 1.089207 2.676330 2.169377 3.741002 3.300994 3.497884 3.560413 3.757037 4.948682 4.559176 3.100446 4.947940 5.053719 3.782925 4.699271 1.751862 0.000000 5.201788 3.301950 7.264770 2.692061 3.788291 2.077935 4.444388 6.605951 2.481258 1.088623 2.958386 2.145672 3.287949 4.028547 3.382873 4.981353 5.618169 4.505351 3.665822 6.270475 5.530706 4.869330 5.658677 3.513284 2.272120 0.000000 5.030140 4.909579 7.990154 3.397073 2.662265 2.119685 4.066442 6.162822 3.094322 1.094579 3.237098 2.122701 2.684182 3.633739 4.133950 5.038210 4.969353 4.854995 4.829258 6.189437 5.955438 5.943135 6.406982 4.016002 3.469177 1.764318 0.000000 7.075623 4.890316 8.287906 5.025353 4.398590 2.767109 4.497613 6.221121 2.163054 2.817781 1.094605 4.321354 3.724727 2.165755 5.370583 5.137732 5.301653 6.303718 5.349616 6.129141 7.041132 6.201056 6.973045 3.057598 2.496259 2.463088 2.758897 0.000000 7.796837 5.075153 7.830730 5.915054 5.225497 3.415458 4.499328 5.796375 2.123600 4.052836 1.095121 5.500345 4.263312 2.164970 5.887704 4.771011 5.200259 6.739203 5.513673 5.554336 7.159151 6.016413 6.809342 2.453101 2.433903 3.700116 4.260225 1.755508 0.000000 2.611215 4.768290 6.754974 2.095555 2.441651 2.780774 4.013614 6.085072 4.199809 2.170081 5.083791 1.086063 2.792479 5.473894 2.723398 4.742170 5.030508 2.952370 3.980141 5.925236 4.240632 5.026114 5.103173 4.791168 4.406371 3.059574 2.514921 4.932096 6.055594 0.000000 3.964394 4.436489 7.778997 2.014699 3.816303 3.430944 5.332824 7.517866 4.552287 2.130299 5.196971 1.089272 3.995414 5.881479 3.275662 6.008764 6.428901 4.059001 4.286574 7.288686 5.413346 5.591344 6.035895 5.408925 4.468878 2.478637 2.378479 4.705566 6.084228 1.766591 0.000000 7.426114 6.542217 7.789372 6.513363 4.136371 3.402958 3.153482 3.850029 2.799136 4.474798 2.179337 5.808068 3.364455 1.094592 6.320019 3.797954 3.224378 6.695457 6.308097 4.152112 6.985027 6.625468 6.933919 2.597455 3.790853 4.745885 4.427155 3.081431 2.540191 5.915337 6.557824 0.000000 8.326425 7.060996 9.263544 6.996749 4.832562 4.071239 4.575132 5.519231 3.502374 4.638176 2.172130 6.105942 4.302318 1.093195 7.124806 5.385228 4.715467 7.714877 7.171699 5.884778 8.237638 7.738576 8.229368 3.777914 4.321698 4.724049 4.283940 2.514748 2.489770 6.359564 6.606676 1.770309 0.000000 6.727935 6.434958 8.315286 5.762205 3.090207 2.808396 3.229088 4.531218 2.870372 3.431040 2.184402 4.747272 2.723160 1.094166 5.896468 4.321842 3.457894 6.321156 6.216805 4.963887 6.932624 6.850468 7.159842 3.224933 3.863349 3.880586 3.031157 2.519275 3.083663 4.807516 5.332507 1.768707 1.761668 0.000000 4.571455 4.352203 3.524671 4.400393 3.927461 2.941619 2.161742 3.320190 2.960925 4.234166 4.335513 4.616331 2.875559 4.732116 3.367036 1.074478 3.242110 3.265716 3.150491 2.233472 2.940479 2.828504 2.685850 2.281576 3.257491 4.623444 5.025903 5.098037 4.728970 4.586833 5.691385 4.336236 5.795022 4.804100 0.000000 5.926811 7.626379 7.305559 6.478300 2.760198 3.926852 2.144354 2.138684 4.472045 4.997554 4.739470 5.660915 2.745238 3.771126 6.137885 3.246175 1.077931 5.829841 6.662800 3.204917 6.027420 6.861629 6.534530 4.165427 5.500864 5.846342 4.893127 5.395048 5.506356 5.148826 6.512258 3.317977 4.531627 3.194610 4.220728 0.000000 6.448270 6.995204 4.292374 7.049495 5.439459 5.192766 3.244162 2.161446 5.053784 6.623963 5.996007 7.095599 4.622431 5.815483 5.987629 2.193989 3.175247 5.499439 5.797353 1.078356 4.747923 5.110346 4.521183 4.072644 5.604182 7.120399 7.183002 6.976483 6.220600 6.830914 8.178410 4.966398 6.726415 5.951836 2.747752 4.193257 0.000000 2.819102 5.610229 2.868412 4.587558 5.160442 5.192208 4.537095 5.393685 5.932431 5.854779 7.392469 5.222900 4.827299 7.771279 3.420245 3.936905 5.346936 2.148366 3.857364 4.544589 1.081048 3.405851 2.155347 5.625977 5.997852 6.438896 6.663183 7.873630 7.978824 4.793343 6.139958 7.523928 8.863962 7.483915 3.519988 6.122086 4.746728 0.000000 5.616135 2.839218 2.871755 4.536332 6.546918 4.920147 5.383946 6.597207 4.618174 5.569436 6.023479 5.586238 5.555714 7.068833 3.424117 4.412578 6.577307 3.864428 2.150141 5.334846 3.406367 1.081016 2.157005 4.331860 3.999631 5.404568 6.639155 6.493939 6.070850 5.988731 6.415043 6.915075 8.018834 7.341546 3.347043 7.514314 5.367364 4.302890 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2354549 0.1901517 0.1618655 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= 1.21D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.43D-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= 645 645 645 645 645 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.90725194622 -2276.90725194615 0.000000000072 -2276.90725195 2 2.269887094348e+03 -1.047784108948e+04 3.375484046580e+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 4.5798 270.72 0.0164 0.000 95 99 0.24232 97 98 0.64442 -2276.73894579 2 Singlet-A 4.7850 259.11 0.0271 0.000 96 98 0.69759 3 Singlet-A 4.9647 249.73 0.0252 0.000 95 98 -0.11290 96 99 0.17368 97 99 0.44391 97 100 0.30888 97 101 0.36067 4 Singlet-A 5.0319 246.40 0.0132 0.000 96 99 0.55234 96 100 -0.10468 97 98 -0.12768 97 99 0.10500 97 100 -0.34611 97 101 -0.12590 5 Singlet-A 5.0527 245.38 0.0225 0.000 95 98 -0.10330 96 99 -0.37341 97 99 0.43364 97 100 -0.35355 97 101 -0.10845 6 Singlet-A 5.2421 236.52 0.0272 0.000 94 98 0.10231 95 99 0.12617 96 100 0.54638 96 101 -0.13180 97 99 -0.13530 97 100 -0.20899 97 101 0.24269 7 Singlet-A 5.2882 234.45 0.0429 0.000 94 98 0.14788 95 98 0.12039 95 99 0.23609 96 99 -0.10183 96 100 -0.35567 96 101 0.14035 97 99 -0.14965 97 100 -0.19842 97 101 0.40183 8 Singlet-A 5.3620 231.23 0.0055 0.000 94 98 0.52529 95 99 0.23095 95 100 0.12054 96 101 0.10086 97 100 0.20621 97 101 -0.25654 9 Singlet-A 5.4040 229.43 0.0072 0.000 94 98 -0.21988 95 98 -0.15171 95 100 0.22286 95 101 0.24953 96 100 0.11861 96 101 0.53127 10 Singlet-A 5.5031 225.30 0.0638 0.000 94 98 0.10139 94 99 -0.21735 95 98 0.48265 95 101 -0.22781 96 100 0.12828 96 101 0.30485 PT45837.700S Fri Dec 10 10:58:12 2021 GINC-BELVIS16 PAULAPLA 10-Dec-2021 0 Electronic spectrum prochloraz CONF173 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9072519 RMSD=3.693e-10 PG=C01 [X(C15H16Cl3N3O2)] 0 2.1531524872 -0.9840729371 2.2239808725 0 0.2796948292 -2.0340725271 -2.7991717231 0 2.6598889752 2.7025903289 -1.6920621794 0 0.7201166151 -2.6145816734 0.0502668839 0 -1.6954824757 -0.5311578292 2.5672897938 0 -1.8588341289 -0.8721666814 0.311165336 0 -1.7485014524 1.3124050883 1.215024619 0 -2.1528646948 3.4484914755 1.6675929383 0 -2.5688001953 -0.4536194347 -0.9219789513 0 -1.7197489716 -2.3296218695 0.5039348523 0 -4.0590503654 -0.8070215939 -0.8853317695 0 -0.3582812991 -2.7705958523 1.0173632744 0 -1.7774800952 -0.1041434503 1.4172963778 0 -4.8239348994 -0.1001587926 0.2353116838 0 1.1413550261 -1.3651871797 -0.2991936723 0 -1.0620848554 2.0527170616 0.2597080072 0 -2.3800116777 2.210370605 2.0381415969 0 1.8115540856 -0.4926333314 0.5735471299 0 1.0192045773 -0.9507266613 -1.6351307465 0 -1.3193286965 3.3565647175 0.5591506749 0 2.2749743495 0.7519427813 0.1627083282 0 1.4849941345 0.2799782433 -2.0805194514 0 2.0970066217 1.1233301763 -1.1626169467 0 -2.4515867374 0.616561482 -1.065065236 0 -2.0787322696 -0.9478335289 -1.759808671 0 -1.9171109683 -2.8021275951 -0.4567346915 0 -2.4702184333 -2.6894791147 1.2148512571 0 -4.1800743324 -1.8913925496 -0.7978491009 0 -4.4733640234 -0.523750211 -1.8586719176 0 -0.100779486 -2.2732629678 1.9478925996 0 -0.3912620691 -3.844775806 1.1950246272 0 -4.7061202355 0.9861582223 0.170754503 0 -5.8914566561 -0.3287222092 0.178466158 0 -4.4756772444 -0.4165994216 1.2231283009 0 -0.4648240037 1.5870641944 -0.5024925397 0 -2.9918240014 1.8874546344 2.8647890187 0 -0.9508048067 4.2340240113 0.0520937442 0 2.7740281067 1.4059827711 0.8640228148 0 1.3644216937 0.5707247046 -3.1146973882 Gaussian 16 10-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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 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/water/CONF173/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point prochloraz CONF173 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 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 2555.6109652983 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 -0.0579273547 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.463003 0.000000 5.402190 5.415440 0.000000 3.072000 2.941133 5.922056 0.000000 3.890371 5.912613 6.896990 4.063395 0.000000 4.446057 3.949371 6.100055 3.123310 2.287590 0.000000 4.638395 5.605913 5.460556 4.782464 2.286954 2.366746 0.000000 6.204755 7.478492 5.916608 6.901494 4.105638 4.538109 2.220629 0.000000 5.698709 3.759735 6.155800 4.053640 3.597734 1.483199 2.891110 4.701633 0.000000 4.446170 3.872420 7.023303 2.497991 2.737242 1.476713 3.710908 5.910015 2.504696 0.000000 6.949146 4.898280 7.623145 5.194522 4.193227 2.505354 3.773871 5.316047 1.532019 3.117804 0.000000 3.309817 3.938962 6.812203 1.456900 3.034050 2.520795 4.317717 6.505411 3.743771 1.520415 4.601257 0.000000 4.107906 5.072987 6.102140 3.795927 1.229451 1.349075 1.431210 3.581170 2.494099 2.406308 3.316881 3.046972 0.000000 7.308615 6.244610 8.220571 6.090408 3.925697 3.064894 3.523275 4.666794 2.559275 3.831271 1.529884 5.261644 3.267719 0.000000 2.745067 2.727592 4.559917 1.364020 4.118250 3.101087 4.220619 6.155618 3.870926 3.124270 5.263015 2.440780 3.613332 6.121330 0.000000 4.839237 5.278159 4.252626 5.000379 3.521723 3.031897 1.389913 2.262770 3.154092 4.438137 4.297793 4.932923 2.550264 4.334396 4.104825 0.000000 5.548746 6.963400 6.289459 6.069811 2.874814 3.571570 1.372104 1.312191 3.986828 4.837486 4.524436 5.471692 2.470925 3.815954 5.536043 2.219147 0.000000 1.755601 4.012214 4.007756 2.442892 4.034328 3.699276 4.042728 5.696141 4.628782 3.981140 6.057323 3.177148 3.707291 6.655686 1.404348 3.851637 5.198124 0.000000 4.022399 1.753712 4.005223 2.387139 5.020548 3.475248 4.572237 6.350049 3.691812 3.738826 5.135321 3.499302 4.225572 6.193892 1.404075 4.116170 5.919471 2.390800 0.000000 5.802665 6.549365 4.618421 6.330315 4.391868 4.270215 2.189280 1.389920 4.274626 5.700535 5.189225 6.218976 3.594832 4.933161 5.393205 1.362299 2.150866 4.961750 5.369950 0.000000 2.697672 4.529432 2.719073 3.709948 4.815899 4.443888 4.196409 5.398316 5.108041 5.056707 6.606711 4.480262 4.327732 7.150235 2.445544 3.582930 5.226199 1.390150 2.776376 4.456483 0.000000 4.535745 2.706296 2.720354 3.674747 5.689948 4.269518 4.730963 6.109160 4.279443 4.874402 5.774640 4.722345 4.798542 6.731282 2.449036 3.886757 5.968924 2.783458 1.389232 4.929246 2.424642 0.000000 3.989153 3.993761 1.758184 4.164000 5.570683 4.669338 4.525137 5.610514 4.930966 5.409981 6.457568 5.093468 4.813968 7.165931 2.802051 3.587008 5.609831 2.388951 2.384667 4.429804 1.387836 1.388649 0.000000 5.880772 4.182450 5.556242 4.663041 3.883678 2.112268 2.485425 3.946705 1.086048 3.417213 2.154723 4.493470 2.671321 2.798697 4.174101 2.397558 3.489304 4.699972 3.850683 3.380489 4.885298 4.079351 4.577776 0.000000 5.812120 2.796850 5.982033 3.726658 4.363975 2.083990 3.750648 5.574966 1.089207 2.676330 2.169377 3.741002 3.300994 3.497884 3.560413 3.757037 4.948682 4.559176 3.100446 4.947940 5.053719 3.782925 4.699271 1.751862 0.000000 5.201788 3.301950 7.264770 2.692061 3.788291 2.077935 4.444388 6.605951 2.481258 1.088623 2.958386 2.145672 3.287949 4.028547 3.382873 4.981353 5.618169 4.505351 3.665822 6.270475 5.530706 4.869330 5.658677 3.513284 2.272120 0.000000 5.030140 4.909579 7.990154 3.397073 2.662265 2.119685 4.066442 6.162822 3.094322 1.094579 3.237098 2.122701 2.684182 3.633739 4.133950 5.038210 4.969353 4.854995 4.829258 6.189437 5.955438 5.943135 6.406982 4.016002 3.469177 1.764318 0.000000 7.075623 4.890316 8.287906 5.025353 4.398590 2.767109 4.497613 6.221121 2.163054 2.817781 1.094605 4.321354 3.724727 2.165755 5.370583 5.137732 5.301653 6.303718 5.349616 6.129141 7.041132 6.201056 6.973045 3.057598 2.496259 2.463088 2.758897 0.000000 7.796837 5.075153 7.830730 5.915054 5.225497 3.415458 4.499328 5.796375 2.123600 4.052836 1.095121 5.500345 4.263312 2.164970 5.887704 4.771011 5.200259 6.739203 5.513673 5.554336 7.159151 6.016413 6.809342 2.453101 2.433903 3.700116 4.260225 1.755508 0.000000 2.611215 4.768290 6.754974 2.095555 2.441651 2.780774 4.013614 6.085072 4.199809 2.170081 5.083791 1.086063 2.792479 5.473894 2.723398 4.742170 5.030508 2.952370 3.980141 5.925236 4.240632 5.026114 5.103173 4.791168 4.406371 3.059574 2.514921 4.932096 6.055594 0.000000 3.964394 4.436489 7.778997 2.014699 3.816303 3.430944 5.332824 7.517866 4.552287 2.130299 5.196971 1.089272 3.995414 5.881479 3.275662 6.008764 6.428901 4.059001 4.286574 7.288686 5.413346 5.591344 6.035895 5.408925 4.468878 2.478637 2.378479 4.705566 6.084228 1.766591 0.000000 7.426114 6.542217 7.789372 6.513363 4.136371 3.402958 3.153482 3.850029 2.799136 4.474798 2.179337 5.808068 3.364455 1.094592 6.320019 3.797954 3.224378 6.695457 6.308097 4.152112 6.985027 6.625468 6.933919 2.597455 3.790853 4.745885 4.427155 3.081431 2.540191 5.915337 6.557824 0.000000 8.326425 7.060996 9.263544 6.996749 4.832562 4.071239 4.575132 5.519231 3.502374 4.638176 2.172130 6.105942 4.302318 1.093195 7.124806 5.385228 4.715467 7.714877 7.171699 5.884778 8.237638 7.738576 8.229368 3.777914 4.321698 4.724049 4.283940 2.514748 2.489770 6.359564 6.606676 1.770309 0.000000 6.727935 6.434958 8.315286 5.762205 3.090207 2.808396 3.229088 4.531218 2.870372 3.431040 2.184402 4.747272 2.723160 1.094166 5.896468 4.321842 3.457894 6.321156 6.216805 4.963887 6.932624 6.850468 7.159842 3.224933 3.863349 3.880586 3.031157 2.519275 3.083663 4.807516 5.332507 1.768707 1.761668 0.000000 4.571455 4.352203 3.524671 4.400393 3.927461 2.941619 2.161742 3.320190 2.960925 4.234166 4.335513 4.616331 2.875559 4.732116 3.367036 1.074478 3.242110 3.265716 3.150491 2.233472 2.940479 2.828504 2.685850 2.281576 3.257491 4.623444 5.025903 5.098037 4.728970 4.586833 5.691385 4.336236 5.795022 4.804100 0.000000 5.926811 7.626379 7.305559 6.478300 2.760198 3.926852 2.144354 2.138684 4.472045 4.997554 4.739470 5.660915 2.745238 3.771126 6.137885 3.246175 1.077931 5.829841 6.662800 3.204917 6.027420 6.861629 6.534530 4.165427 5.500864 5.846342 4.893127 5.395048 5.506356 5.148826 6.512258 3.317977 4.531627 3.194610 4.220728 0.000000 6.448270 6.995204 4.292374 7.049495 5.439459 5.192766 3.244162 2.161446 5.053784 6.623963 5.996007 7.095599 4.622431 5.815483 5.987629 2.193989 3.175247 5.499439 5.797353 1.078356 4.747923 5.110346 4.521183 4.072644 5.604182 7.120399 7.183002 6.976483 6.220600 6.830914 8.178410 4.966398 6.726415 5.951836 2.747752 4.193257 0.000000 2.819102 5.610229 2.868412 4.587558 5.160442 5.192208 4.537095 5.393685 5.932431 5.854779 7.392469 5.222900 4.827299 7.771279 3.420245 3.936905 5.346936 2.148366 3.857364 4.544589 1.081048 3.405851 2.155347 5.625977 5.997852 6.438896 6.663183 7.873630 7.978824 4.793343 6.139958 7.523928 8.863962 7.483915 3.519988 6.122086 4.746728 0.000000 5.616135 2.839218 2.871755 4.536332 6.546918 4.920147 5.383946 6.597207 4.618174 5.569436 6.023479 5.586238 5.555714 7.068833 3.424117 4.412578 6.577307 3.864428 2.150141 5.334846 3.406367 1.081016 2.157005 4.331860 3.999631 5.404568 6.639155 6.493939 6.070850 5.988731 6.415043 6.915075 8.018834 7.341546 3.347043 7.514314 5.367364 4.302890 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2354549 0.1901517 0.1618655 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= 1.71D-06 NBF= 1065 NBsUse= 1061 1.00D-06 EigRej= 9.49D-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= 1195 1195 1195 1195 1195 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.91166636515 -2276.98395600875 -0.072289643594 -2276.98381989740 0.000136111346 -2276.98445988956 -0.000639992160 -2276.98451156436 -0.000051674795 -2276.98451613687 -0.000004572516 -2276.98451722284 -0.000001085972 -2276.98451723937 -0.000000016526 -2276.98451724515 -0.000000005783 -2276.98451724542 -0.000000000267 -2276.98451724567 -0.000000000254 -2276.98451724580 -0.000000000126 -2276.98451725 12 2.269582905632e+03 -1.047810394128e+04 3.375973821797e+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. PT49682.700S Fri Dec 10 11:32:47 2021 GINC-BELVIS16 PAULAPLA 10-Dec-2021 0 Single Point prochloraz CONF173water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9845172 RMSD=3.236e-09 Dipole=-0.8736391,-1.6311578,-2.1202135 Quadrupole=7.7584751,-4.9585733,-2.7999018,12.4463418,6.6240209,-7.6607369 PG=C01 [X(C15H16Cl3N3O2)] 0 2.1531524872 -0.9840729371 2.2239808725 0 0.2796948292 -2.0340725271 -2.7991717231 0 2.6598889752 2.7025903289 -1.6920621794 0 0.7201166151 -2.6145816734 0.0502668839 0 -1.6954824757 -0.5311578292 2.5672897938 0 -1.8588341289 -0.8721666814 0.311165336 0 -1.7485014524 1.3124050883 1.215024619 0 -2.1528646948 3.4484914755 1.6675929383 0 -2.5688001953 -0.4536194347 -0.9219789513 0 -1.7197489716 -2.3296218695 0.5039348523 0 -4.0590503654 -0.8070215939 -0.8853317695 0 -0.3582812991 -2.7705958523 1.0173632744 0 -1.7774800952 -0.1041434503 1.4172963778 0 -4.8239348994 -0.1001587926 0.2353116838 0 1.1413550261 -1.3651871797 -0.2991936723 0 -1.0620848554 2.0527170616 0.2597080072 0 -2.3800116777 2.210370605 2.0381415969 0 1.8115540856 -0.4926333314 0.5735471299 0 1.0192045773 -0.9507266613 -1.6351307465 0 -1.3193286965 3.3565647175 0.5591506749 0 2.2749743495 0.7519427813 0.1627083282 0 1.4849941345 0.2799782433 -2.0805194514 0 2.0970066217 1.1233301763 -1.1626169467 0 -2.4515867374 0.616561482 -1.065065236 0 -2.0787322696 -0.9478335289 -1.759808671 0 -1.9171109683 -2.8021275951 -0.4567346915 0 -2.4702184333 -2.6894791147 1.2148512571 0 -4.1800743324 -1.8913925496 -0.7978491009 0 -4.4733640234 -0.523750211 -1.8586719176 0 -0.100779486 -2.2732629678 1.9478925996 0 -0.3912620691 -3.844775806 1.1950246272 0 -4.7061202355 0.9861582223 0.170754503 0 -5.8914566561 -0.3287222092 0.178466158 0 -4.4756772444 -0.4165994216 1.2231283009 0 -0.4648240037 1.5870641944 -0.5024925397 0 -2.9918240014 1.8874546344 2.8647890187 0 -0.9508048067 4.2340240113 0.0520937442 0 2.7740281067 1.4059827711 0.8640228148 0 1.3644216937 0.5707247046 -3.1146973882