Gaussian 16 GINC-DEPAZ16 PAULAPLA Optimization pyrifenox_E CONF72 water EM64L-G16RevC.01 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 76 76 506 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C14H12Cl2N2O)] C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 283.06859999999983 0 1 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2873791/Gau-28212.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2873791/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF72/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 pyrifenox_E CONF72 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 35 35 16 14 14 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 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 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 -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 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7298 1.7274 1.3583 1.4161 1.2747 1.3269 1.329 1.5074 1.5062 1.0898 1.0919 1.4787 1.3929 1.3925 1.3893 1.3894 1.3844 1.3847 1.0815 1.3857 1.0838 1.0849 1.3853 1.0809 1.3847 1.0807 1.385 1.0811 1.0834 1.0879 1.0918 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 110.4777 112.6459 117.6135 111.4797 109.5252 110.2371 109.0557 109.6699 106.7505 124.6665 115.1163 120.0895 122.1378 120.2688 117.5933 121.7301 120.9765 117.2912 119.7387 118.1511 122.0743 121.6638 119.2241 119.1088 119.1622 120.7481 120.0888 124.2236 116.2765 119.499 118.4639 120.5617 120.9705 118.8749 120.2019 120.9227 118.9605 119.716 121.3227 118.5459 121.1504 120.3031 123.1612 116.6169 120.2218 106.0944 111.7069 111.8858 108.8651 108.9525 109.2231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 -174.4936 -179.0936 62.4118 -60.3956 2.2017 178.0791 -0.5576 179.802 0.1855 -179.9403 64.7556 -110.9298 -174.4603 9.8543 -57.2898 127.0248 63.2313 -117.3287 -57.827 121.6129 -174.3964 5.0435 122.4655 -57.5312 -61.4531 118.5502 -3.1002 179.1199 176.8966 -0.8833 -179.2804 0.0555 0.7227 -179.9414 179.4003 -0.2637 -0.0594 -179.7234 -178.967 0.6625 0.497 -179.8735 -177.4841 1.8083 0.3296 179.6221 -0.019 179.7204 -179.3556 0.3837 -0.2708 -179.9829 179.3955 -0.3166 -179.9108 0.4174 0.7997 -178.872 179.7613 -0.5694 0.0239 179.6932 0.219 -179.6508 179.9337 0.0638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 525 A 506 A 814 525 1589.9441107849 31 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= 506 RedAO= T EigKep= 1.11D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.31D-07 NBFU= 504 Berny optimization. local minimum Step number 13 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00598 0.00924 0.01155 0.01593 0.01762 0.01860 0.02037 0.02208 0.02225 0.02256 0.02262 0.02283 0.02285 0.02287 0.02290 0.02293 0.02303 0.02313 0.02386 0.02416 0.02558 0.03112 0.05310 0.05728 0.06679 0.09574 0.10202 0.10784 0.13062 0.14887 0.15818 0.15972 0.16000 0.16002 0.16004 0.16016 0.16039 0.16069 0.16142 0.19745 0.21837 0.22035 0.22439 0.22533 0.23289 0.23637 0.24545 0.24805 0.24935 0.25008 0.25152 0.26186 0.28633 0.30370 0.31576 0.32390 0.32710 0.34296 0.34590 0.34611 0.34986 0.35037 0.35403 0.35528 0.35592 0.35674 0.35815 0.35864 0.35897 0.35969 0.36277 0.40500 0.43447 0.43553 0.44269 0.45897 0.46839 0.47472 0.47803 0.48116 0.48544 0.48881 0.51604 0.56853 0.59336 0.83616 -1.45939776e-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 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 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 3.33133 3.32881 2.64653 2.71188 2.42054 2.53346 2.53492 2.86496 2.86508 2.06011 2.06050 2.81110 2.64404 2.64425 2.63963 2.63897 2.62688 2.62843 2.04605 2.62842 2.04936 2.05002 2.62795 2.04351 2.62636 2.04452 2.63017 2.04722 2.05036 2.05992 2.06566 2.06590 1.91608 1.96330 2.04817 1.91700 1.90371 1.91471 1.90910 1.92697 1.89201 2.18617 2.01607 2.07702 2.13793 2.09019 2.05429 2.11823 2.11307 2.05165 2.09350 2.05712 2.13205 2.12211 2.07306 2.08787 2.07946 2.09667 2.10706 2.16502 2.03126 2.08689 2.06086 2.10766 2.11463 2.07026 2.10497 2.10793 2.07212 2.08432 2.12675 2.07128 2.11462 2.09729 2.15076 2.03269 2.09973 1.83762 1.93208 1.93347 1.91793 1.91803 1.92307 3.11004 3.12598 1.05418 -1.08456 0.02018 3.06537 -0.00497 3.14095 0.00791 -3.13803 1.45658 -1.58552 -2.73445 0.50664 -0.66450 2.57658 1.35020 -1.76790 -0.73867 2.42642 -2.81925 0.34583 2.03967 -1.14526 -1.19191 1.90634 -0.08247 3.09466 3.10161 -0.00444 -3.09420 0.02910 0.00611 3.12941 -3.11563 0.02606 0.00326 -3.13823 3.11846 -0.02759 -0.00051 3.13663 -3.11014 0.02251 -0.00338 3.12927 0.00011 3.13481 -3.12304 0.01166 -0.00059 -3.13933 3.14090 0.00216 -3.13549 0.00999 0.01508 -3.12263 3.13708 -0.00843 0.00240 3.14008 -0.00527 3.14083 3.13351 -0.00358 -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 0.00001 -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 0.00001 0.00002 0.00001 0.00003 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00009 0.00015 0.00015 0.00015 0.00009 -0.00002 0.00000 -0.00000 0.00001 0.00000 0.00003 0.00015 0.00003 0.00015 0.00006 0.00017 0.00001 0.00005 0.00002 0.00006 -0.00001 0.00003 0.00002 0.00002 -0.00008 -0.00008 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00005 0.00001 0.00001 -0.00004 -0.00004 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00013 0.00013 0.00013 0.00013 -0.00010 0.00002 -0.00000 0.00003 -0.00000 0.00001 0.00003 -0.00009 0.00003 -0.00009 0.00002 -0.00010 0.00006 0.00002 0.00005 0.00001 0.00008 0.00004 -0.00007 -0.00005 0.00004 0.00006 -0.00004 0.00001 -0.00007 -0.00001 -0.00003 -0.00001 -0.00000 0.00002 -0.00004 -0.00004 -0.00000 -0.00001 0.00004 0.00001 0.00000 -0.00003 0.00007 0.00004 0.00002 -0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00022 0.00028 0.00029 0.00028 -0.00001 -0.00001 -0.00000 0.00003 0.00000 0.00001 0.00006 0.00006 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00006 0.00007 0.00007 0.00007 -0.00005 -0.00002 -0.00005 -0.00002 -0.00003 0.00002 -0.00006 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00000 -0.00003 0.00005 0.00004 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 3.33134 3.32882 2.64652 2.71190 2.42054 2.53344 2.53490 2.86497 2.86508 2.06011 2.06050 2.81112 2.64404 2.64425 2.63963 2.63897 2.62688 2.62844 2.04605 2.62841 2.04937 2.05002 2.62795 2.04350 2.62635 2.04452 2.63018 2.04722 2.05036 2.05992 2.06566 2.06589 1.91607 1.96331 2.04819 1.91697 1.90373 1.91472 1.90912 1.92697 1.89200 2.18619 2.01605 2.07702 2.13795 2.09018 2.05428 2.11824 2.11307 2.05165 2.09350 2.05710 2.13206 2.12212 2.07307 2.08786 2.07946 2.09666 2.10706 2.16501 2.03127 2.08689 2.06085 2.10767 2.11463 2.07026 2.10497 2.10794 2.07211 2.08431 2.12676 2.07127 2.11462 2.09729 2.15076 2.03270 2.09971 1.83761 1.93207 1.93346 1.91794 1.91803 1.92309 3.11025 3.12627 1.05447 -1.08429 0.02017 3.06536 -0.00497 3.14097 0.00792 -3.13802 1.45664 -1.58546 -2.73438 0.50670 -0.66443 2.57665 1.35027 -1.76783 -0.73860 2.42648 -2.81918 0.34590 2.03962 -1.14528 -1.19196 1.90633 -0.08250 3.09468 3.10156 -0.00445 -3.09422 0.02907 0.00612 3.12941 -3.11563 0.02607 0.00327 -3.13822 3.11845 -0.02762 -0.00051 3.13660 -3.11010 0.02255 -0.00338 3.12927 0.00011 3.13480 -3.12303 0.01166 -0.00059 -3.13933 3.14090 0.00215 -3.13550 0.00999 0.01508 -3.12261 3.13709 -0.00843 0.00241 3.14007 -0.00527 3.14082 3.13351 -0.00359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000793 0.000150 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.218106e-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 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7629 1.7615 1.4005 1.4351 1.2809 1.3406 1.3414 1.5161 1.5161 1.0902 1.0904 1.4876 1.3992 1.3993 1.3968 1.3965 1.3901 1.3909 1.0827 1.3909 1.0845 1.0848 1.3907 1.0814 1.3898 1.0819 1.3918 1.0833 1.085 1.0901 1.0931 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.7831 112.489 117.3517 109.8361 109.0747 109.7047 109.3836 110.4071 108.404 125.2585 115.5126 119.0045 122.4942 119.7592 117.7021 121.3656 121.0702 117.5511 119.9486 117.8641 122.1573 121.5881 118.7777 119.626 119.1441 120.1302 120.7257 124.0465 116.3829 119.5701 118.0786 120.7602 121.1592 118.6174 120.6059 120.7754 118.7235 119.4225 121.8536 118.6754 121.1586 120.1658 123.2297 116.4644 120.3054 105.2876 110.7003 110.7797 109.8894 109.8948 110.1841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 178.1919 179.1057 60.3999 -62.1408 1.1565 175.6328 -0.2849 179.963 0.4534 -179.7956 83.4559 -90.8437 -156.6724 29.0281 -38.0733 147.6272 77.361 -101.2931 -42.3225 139.0234 -161.5313 19.8146 116.8646 -65.6184 -68.2915 109.2255 -4.7251 177.311 177.7094 -0.2544 -177.2849 1.6672 0.3498 179.3018 -178.5127 1.4931 0.187 -179.8071 178.6746 -1.5808 -0.0292 179.7155 -178.1981 1.2898 -0.1937 179.2942 0.0065 179.6112 -178.9368 0.6679 -0.0337 -179.8706 179.9604 0.1235 -179.6501 0.5724 0.8641 -178.9134 179.7413 -0.4827 0.1374 179.9133 -0.3017 179.9565 179.5368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0328319376 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.352903 0.000000 4.760322 7.965299 0.000000 3.953928 6.635264 1.358289 0.000000 6.984269 9.994401 4.103440 4.865768 0.000000 3.241616 6.867145 2.655529 2.466329 3.765391 0.000000 3.048764 5.990435 2.191588 1.274684 4.695232 1.507368 0.000000 2.706094 4.511878 3.549828 2.326280 5.890824 2.587240 1.478727 0.000000 4.712075 7.705995 2.911594 3.092019 2.401030 1.506215 2.490697 3.567101 0.000000 1.729832 3.968272 4.584329 3.436047 6.866293 3.236519 2.513604 1.392907 4.473808 0.000000 3.983413 3.978118 4.216561 2.948839 6.368693 3.642648 2.490284 1.392496 4.217780 2.382450 0.000000 5.395503 7.368622 3.819925 3.727419 2.776125 2.529774 3.106159 3.756247 1.389269 4.762766 3.979459 0.000000 5.706675 9.076149 3.131590 3.829307 1.326893 2.520603 3.551340 4.819769 1.389427 5.708928 5.497499 2.372909 0.000000 2.677383 2.687063 5.861560 4.625550 8.056082 4.537171 3.791615 2.429922 5.661973 1.384352 2.773753 5.724612 6.961806 0.000000 4.493926 2.696780 5.572506 4.268059 7.630632 4.837878 3.773235 2.425070 5.458570 2.765186 1.384743 5.082096 6.786822 2.414746 0.000000 3.962902 1.727375 6.257519 4.941544 8.374416 5.183817 4.263094 2.784523 6.059791 2.379825 2.384711 5.840222 7.411804 1.385317 1.384716 0.000000 6.769510 8.495556 4.660410 4.801341 2.387096 3.790259 4.387795 5.079639 2.392989 6.132356 5.127994 1.385704 2.701683 7.044045 6.177264 7.043781 0.000000 7.417914 9.723247 4.740348 5.249402 1.329020 4.229647 5.006428 5.974923 2.724521 7.023559 6.193248 2.381730 2.271935 8.072573 7.351745 8.198107 1.385002 0.000000 5.943419 8.773549 1.416068 2.279472 4.854921 4.065410 3.427417 4.600669 4.146990 5.682306 5.018031 4.891392 4.148620 6.868940 6.320402 7.125203 5.508278 5.459251 0.000000 2.826312 6.413653 3.715103 3.322656 4.384279 1.089753 2.134888 2.632485 2.127920 2.897048 3.721444 2.807643 3.226150 4.069876 4.699458 4.822474 4.108546 4.708493 5.121648 0.000000 3.298629 7.633865 2.620648 2.792942 3.921611 1.091906 2.145477 3.341164 2.137316 3.781751 4.527900 3.413873 2.595830 5.141026 5.718414 5.953922 4.528668 4.682628 3.993264 1.750913 0.000000 4.844295 4.828321 3.943127 2.821632 5.939053 3.823530 2.686649 2.139949 4.052249 3.365735 1.081548 3.661095 5.226696 3.855272 2.131759 3.362861 4.622339 5.664153 4.565984 4.120931 4.734152 0.000000 5.071979 6.384249 4.242961 3.789934 3.859828 2.757771 3.012611 3.215026 2.155040 4.172527 3.230952 1.083771 3.369119 4.949990 4.175252 4.930314 2.144890 3.369547 5.326701 2.772225 3.802605 3.018881 0.000000 5.630965 9.545327 3.039346 3.947737 2.052389 2.721141 3.776458 5.156935 2.142916 5.920053 6.016829 3.362220 1.084920 7.248986 7.328820 7.849715 3.786267 3.239800 4.015259 3.480997 2.337690 5.835844 4.278325 0.000000 2.813849 2.838837 6.702600 5.519057 8.864709 5.253833 4.658872 3.406548 6.465704 2.146257 3.854573 6.602027 7.730168 1.080889 3.396082 2.151397 7.933626 8.935275 7.735246 4.669857 5.734675 4.936107 5.848639 7.941926 0.000000 5.574540 2.854473 6.251209 4.983677 8.163995 5.708385 4.632481 3.400521 6.142924 3.845923 2.142712 5.583623 7.445016 3.395784 1.080749 2.150241 6.518068 7.745281 6.857813 5.619200 6.634290 2.454585 4.644630 8.068841 4.292063 0.000000 7.466155 8.542925 5.544005 5.547417 3.353818 4.679173 5.129260 5.599406 3.383365 6.650951 5.409509 2.153799 3.782046 7.403783 6.296544 7.227340 1.081106 2.144307 6.309076 4.883463 5.506249 4.841930 2.488321 4.866224 8.308546 6.478129 0.000000 8.498614 10.629888 5.666672 6.233487 2.056772 5.312199 6.060325 7.005338 3.807639 8.076347 7.130717 3.370212 3.240439 9.090808 8.250850 9.149606 2.145376 1.083425 6.235195 5.773068 5.734420 6.528722 4.275006 4.103531 9.963582 8.560345 2.475843 0.000000 6.626771 9.786217 2.010725 3.190649 4.615296 4.518631 4.195857 5.497203 4.415058 6.542246 5.991228 5.261764 4.060778 7.789845 7.324840 8.113894 5.702284 5.382761 1.087935 5.604325 4.274573 5.521616 5.872516 3.765461 8.626300 7.872315 6.561069 6.062179 0.000000 6.512684 8.686773 2.083471 2.592268 4.980065 4.513646 3.747744 4.749230 4.375910 5.973520 4.860936 4.823702 4.469740 7.051166 6.121358 7.096144 5.295734 5.342638 1.091778 5.538163 4.671659 4.205929 5.192974 4.572790 7.998362 6.500475 5.955510 6.032478 1.773048 0.000000 5.920519 8.745793 2.085649 2.579486 5.885901 4.625502 3.792929 4.795488 4.985098 5.731485 5.244836 5.770071 5.082779 6.857373 6.447660 7.152973 6.501127 6.518179 1.091813 5.620068 4.464544 4.914958 6.091457 4.844096 7.660271 7.005121 7.287997 7.317948 1.774043 1.780161 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5227398 0.1639769 0.1520283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.413429 0.000000 4.799173 8.073458 0.000000 3.922183 6.712938 1.400483 0.000000 7.164682 9.312842 4.347054 4.859205 0.000000 3.403534 6.871888 2.692471 2.486201 3.793001 0.000000 3.092543 6.037505 2.230332 1.280896 4.582499 1.516073 0.000000 2.743732 4.551174 3.602689 2.344127 5.551619 2.588130 1.487573 0.000000 4.776255 7.331154 3.232505 3.234291 2.417405 1.516137 2.481352 3.369548 0.000000 1.762867 4.005059 4.632853 3.427997 6.658184 3.292399 2.531167 1.399164 4.317531 0.000000 4.029019 4.015713 4.289879 3.020967 5.696663 3.578354 2.497440 1.399279 3.861685 2.394979 0.000000 5.213928 6.733640 4.406810 4.105650 2.796068 2.540554 3.211939 3.537904 1.396832 4.419554 3.648718 0.000000 5.938404 8.622926 3.241783 3.756721 1.340647 2.536576 3.420861 4.543610 1.396482 5.589602 4.948296 2.388684 0.000000 2.707522 2.718718 5.924509 4.639492 7.694349 4.570382 3.813385 2.441390 5.414132 1.390085 2.790215 5.225777 6.737716 0.000000 4.540913 2.727614 5.654692 4.340535 6.864057 4.780355 3.787264 2.435476 5.049378 2.778818 1.390905 4.578167 6.205504 2.430121 0.000000 3.998187 1.761528 6.328535 4.982164 7.757638 5.161283 4.276191 2.789663 5.695307 2.384537 2.391219 5.266619 6.975687 1.390651 1.389809 0.000000 6.602072 7.598237 5.288291 5.148450 2.404750 3.807195 4.442105 4.774044 2.403768 5.727675 4.611393 1.390898 2.720242 6.424791 5.433779 6.269497 0.000000 7.421769 8.839183 5.219472 5.425147 1.341420 4.254177 4.966654 5.617801 2.739029 6.689819 5.526918 2.393664 2.291128 7.536466 6.507236 7.429586 1.391823 0.000000 5.869931 8.910403 1.435062 2.319745 5.271381 4.125177 3.473454 4.661971 4.568873 5.689210 5.168697 5.686574 4.359412 6.905184 6.475631 7.220598 6.428030 6.207028 0.000000 2.856854 6.480461 3.702855 3.309959 4.490316 1.090163 2.137098 2.671511 2.141086 2.933262 3.759558 2.729905 3.331468 4.110769 4.740930 4.859588 4.077195 4.755123 5.119909 0.000000 3.726929 7.811866 2.431029 2.708893 3.984739 1.090368 2.145256 3.433410 2.154167 4.027243 4.514105 3.414851 2.650283 5.376655 5.753315 6.088597 4.546911 4.727890 3.800973 1.768595 0.000000 4.884866 4.871101 4.013793 2.917940 5.114279 3.714885 2.681026 2.142188 3.665458 3.375799 1.082721 3.461369 4.524826 3.872870 2.143783 3.374583 4.192707 4.943016 4.774607 4.145074 4.604148 0.000000 4.692842 5.789140 4.882386 4.295799 3.880542 2.753689 3.222744 3.103769 2.155927 3.758443 3.180035 1.084477 3.380609 4.376393 3.878182 4.401700 2.156862 3.385846 6.190483 2.592996 3.771956 3.272458 0.000000 6.034730 9.247684 2.791613 3.670641 2.065605 2.737590 3.579991 4.915354 2.149933 5.921488 5.488507 3.377364 1.084824 7.178700 6.818616 7.540768 3.804787 3.260162 3.786904 3.634137 2.417490 5.091894 4.287343 0.000000 2.837845 2.864560 6.761463 5.520658 8.592196 5.313063 4.683694 3.419410 6.255216 2.153911 3.871529 6.082169 7.598295 1.081378 3.411198 2.158585 7.301873 8.441097 7.740817 4.710791 6.034118 4.954209 5.188274 8.002787 0.000000 5.622744 2.873114 6.346101 5.079361 7.237651 5.631230 4.649986 3.414923 5.687268 3.860725 2.153479 5.068211 6.747051 3.409308 1.081913 2.154267 5.693732 6.751475 7.062225 5.661437 6.622712 2.477013 4.422982 7.425362 4.304293 0.000000 7.181913 7.476825 6.262102 5.986148 3.372541 4.696780 5.229639 5.306588 3.396415 6.169285 4.946231 2.160442 3.802839 6.659936 5.524044 6.345382 1.083342 2.150855 7.380991 4.821069 5.517756 4.562581 2.505525 4.887011 7.507781 5.633904 0.000000 8.491232 9.606856 6.157865 6.406857 2.067329 5.338381 6.012938 6.618394 3.823724 7.705868 6.404595 3.383480 3.260760 8.488148 7.305939 8.283418 2.153707 1.085002 7.034540 5.825869 5.783759 5.747734 4.294380 4.126164 9.400644 7.430650 2.483711 0.000000 6.604999 9.911450 2.018056 3.230768 5.202879 4.578370 4.240928 5.554955 4.885642 6.570077 6.103947 6.099212 4.386276 7.839130 7.446184 8.198698 6.725453 6.296539 1.090063 5.598686 4.061783 5.663469 6.734041 3.614312 8.656969 8.027854 7.731718 7.057184 0.000000 6.421628 8.781729 2.088842 2.592331 5.323147 4.615735 3.794374 4.791351 4.829031 5.951675 4.997756 5.765048 4.603145 7.050138 6.252456 7.155743 6.364310 6.131816 1.093101 5.631769 4.505107 4.428493 6.273957 4.207512 7.962333 6.688881 7.241461 6.872927 1.787135 0.000000 5.692709 8.909939 2.089910 2.607365 6.273996 4.597609 3.787959 4.831397 5.310541 5.669294 5.443810 6.424459 5.269577 6.850508 6.661589 7.263122 7.292050 7.183368 1.093226 5.476960 4.229024 5.211832 6.799670 4.682486 7.597447 7.304836 8.224906 8.051618 1.787297 1.792946 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4303867 0.1867806 0.1572352 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= 519 519 519 519 519 MxSgAt= 31 MxSgA2= 31. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1575.4533184326 31 31 31 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 -0.0325347084 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 525 A 506 A 506 814 525 76 76 1578.3123257008 31 31 31 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 -0.0328663638 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 525 A 506 A 506 814 525 76 76 1579.5053023709 31 31 31 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 -0.0329131902 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 525 A 506 A 506 814 525 76 76 1580.3172803299 31 31 31 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 -0.0328491218 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 525 A 506 A 506 814 525 76 76 1582.1711814697 31 31 31 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 -0.0329610076 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 525 A 506 A 506 814 525 76 76 1585.4564905952 31 31 31 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 -0.0331097856 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 525 A 506 A 506 814 525 76 76 1586.1736364994 31 31 31 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 -0.0331582269 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 525 A 506 A 506 814 525 76 76 1585.5306816714 31 31 31 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 -0.0331387653 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 525 A 506 A 506 814 525 76 76 1585.7335772252 31 31 31 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 -0.0331553305 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 525 A 506 A 506 814 525 76 76 1585.6235818951 31 31 31 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 -0.0331512128 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 525 A 506 A 506 814 525 76 76 1585.5875805467 31 31 31 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 -0.0331503957 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 525 A 506 A 506 814 525 76 76 1585.6174284940 31 31 31 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 -0.0331521686 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= 506 RedAO= T EigKep= 1.24D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.44D-07 NBFU= 504 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= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1645.63637639329 -1645.82129582847 -0.184919435180 -1646.03540971789 -0.214113889420 -1646.04775907911 -0.012349361217 -1646.05389206951 -0.006132990402 -1646.05436855741 -0.000476487901 -1646.05440205683 -0.000033499418 -1646.05440548042 -0.000003423589 -1646.05440583514 -0.000000354727 -1646.05440585358 -0.000000018431 -1646.05440585684 -0.000000003267 -1646.05440585706 -0.000000000218 -1646.05440585727 -0.000000000210 -1646.05440585722 0.000000000046 -1646.05440585724 -0.000000000013 -1646.05440586 15 1.641326474056e+03 -7.055894801007e+03 2.178595240827e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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. 5.76974543e-01 8.02057938e-01 4.27487164e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 8 7 7 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 0.006272524 0.000841006 0.014338334 -0.014315519 -0.005714108 0.000418886 0.015310809 0.011770982 0.002870605 -0.010073185 -0.014425040 -0.004570852 0.011620890 0.005849767 -0.000425597 0.000997693 0.001885021 0.004577238 -0.008868132 0.003452768 0.004952555 0.001719777 0.000148869 -0.001368024 -0.000765222 0.000247974 0.001317526 -0.003846739 -0.000193633 -0.005079924 0.000751836 0.000661865 -0.005356496 -0.005926535 -0.001317509 -0.001056537 0.002684080 -0.005074836 0.008172223 -0.002550657 -0.001117889 0.004245352 -0.001169439 -0.000301179 -0.004938287 0.007223687 0.002946419 0.000115239 -0.003240812 0.000787264 -0.002598505 -0.002955071 0.005683437 -0.008264078 0.010379363 -0.005336666 -0.007354729 -0.000853515 -0.000339799 -0.000433468 0.001250842 -0.001429355 -0.000457119 0.000939934 0.000671343 -0.000365177 -0.000381687 -0.001321170 0.000693854 0.000318222 -0.000826033 0.000653039 -0.000174893 -0.000233479 0.000443695 -0.001024125 -0.000320067 -0.000585729 -0.001048873 0.000581647 -0.001055607 0.000301353 0.000971899 -0.001057349 0.001033695 0.001670874 0.000872521 -0.002375623 0.000980679 -0.000849377 -0.001234675 -0.001201049 0.002145784 0.015310809 0.004848564 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.05864949178 -1646.05865102970 -0.000001537920 -1646.05865103175 -0.000000002052 -1646.05865105031 -0.000000018561 -1646.05865105112 -0.000000000808 -1646.05865105133 -0.000000000206 -1646.05865105128 0.000000000045 -1646.05865105133 -0.000000000050 -1646.05865105136 -0.000000000029 -1646.05865105 9 1.640794038585e+03 -7.046746765845e+03 2.174302290313e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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) PT75141.700S Mon Nov 22 15:03:23 2021 6.29967550e-01 5.34726770e-01 1.03563222e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0586511 3.602E-9 4.992E-6 -0.6273659,-4.2547025,4.8820684,-12.5800215,4.3998769,2.6185558 C01 [X(C14H12Cl2N2O1)] -0.8187625 0.0053638 -0.1117954 -0.000008078 -0.000005711 -0.000002878 -0.000000079 -0.000004914 -0.000014671 -0.000000897 0.000005969 0.000003752 -0.000000488 -0.000003962 0.000006013 -0.000008372 0.000002306 0.000008058 -0.000003085 -0.000000426 0.000002916 0.000004402 0.000005622 -0.000004118 -0.000002496 -0.000002664 -0.000002063 -0.000003209 -0.000002315 0.000004062 -0.000003285 -0.000001423 -0.000005211 0.000004552 -0.000000980 -0.000005232 -0.000001433 0.000002630 -0.000001078 0.000001702 0.000003676 0.000002739 -0.000003010 -0.000004096 -0.000006519 0.000000190 -0.000002991 -0.000007103 0.000002757 -0.000002105 -0.000012896 -0.000004391 -0.000000023 0.000002787 0.000014787 0.000001032 0.000006802 0.000003922 -0.000000227 0.000005256 -0.000003414 -0.000001479 0.000001306 -0.000004723 0.000001101 0.000006302 0.000003569 0.000000516 -0.000003589 -0.000001797 -0.000001669 -0.000001582 -0.000001094 0.000001900 0.000009882 -0.000004378 -0.000004854 -0.000010477 0.000005763 -0.000001081 -0.000010049 0.000001241 0.000000377 0.000000224 0.000001133 0.000003155 0.000005349 0.000002664 0.000003544 0.000010721 0.000006159 0.000005790 0.000005470 0.000001389 0.000003299 0.000005825 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ16 PAULAPLA Optimization pyrifenox_E CONF72 water EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pyrifenox_E CONF72 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 35 35 16 14 14 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 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 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 14.2400000 14.2400000 5.6000000 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 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/pyrifenox_E/water/CONF72/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 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7629 1.7615 1.4005 1.4351 1.2809 1.3406 1.3414 1.5161 1.5161 1.0902 1.0904 1.4876 1.3992 1.3993 1.3968 1.3965 1.3901 1.3909 1.0827 1.3909 1.0845 1.0848 1.3907 1.0814 1.3898 1.0819 1.3918 1.0833 1.085 1.0901 1.0931 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.7831 112.489 117.3517 109.8361 109.0747 109.7047 109.3836 110.4071 108.404 125.2585 115.5126 119.0045 122.4942 119.7592 117.7021 121.3656 121.0702 117.5511 119.9486 117.8641 122.1573 121.5881 118.7777 119.626 119.1441 120.1302 120.7257 124.0465 116.3829 119.5701 118.0786 120.7602 121.1592 118.6174 120.6059 120.7754 118.7235 119.4225 121.8536 118.6754 121.1586 120.1658 123.2297 116.4644 120.3054 105.2876 110.7003 110.7797 109.8894 109.8948 110.1841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 178.1919 179.1057 60.3999 -62.1408 1.1565 175.6328 -0.2849 179.963 0.4534 -179.7956 83.4559 -90.8437 -156.6724 29.0281 -38.0733 147.6272 77.361 -101.2931 -42.3225 139.0234 -161.5313 19.8146 116.8646 -65.6184 -68.2915 109.2255 -4.7251 177.311 177.7094 -0.2544 -177.2849 1.6672 0.3498 179.3018 -178.5127 1.4931 0.187 -179.8071 178.6746 -1.5808 -0.0292 179.7155 -178.1981 1.2898 -0.1937 179.2942 0.0065 179.6112 -178.9368 0.6679 -0.0337 -179.8706 179.9604 0.1235 -179.6501 0.5724 0.8641 -178.9134 179.7413 -0.4827 0.1374 179.9133 -0.3017 179.9565 179.5368 -0.205 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00099 0.00438 0.00475 0.00718 0.01311 0.01502 0.01593 0.01696 0.01708 0.01733 0.01902 0.02077 0.02237 0.02437 0.02476 0.02521 0.02766 0.02783 0.02981 0.03011 0.03400 0.03510 0.03841 0.04908 0.05681 0.05999 0.08150 0.08296 0.08351 0.10819 0.11193 0.11615 0.11934 0.12198 0.12507 0.12802 0.13016 0.13281 0.15230 0.15386 0.17587 0.17628 0.17793 0.18122 0.18431 0.18606 0.18806 0.19419 0.19462 0.19889 0.20639 0.22706 0.22755 0.24053 0.24924 0.25357 0.27893 0.28646 0.29619 0.31452 0.32567 0.33192 0.33332 0.33928 0.34182 0.34565 0.34894 0.35383 0.35501 0.35801 0.35972 0.36147 0.36325 0.36460 0.37473 0.41699 0.41795 0.43068 0.43727 0.46204 0.46665 0.47159 0.47932 0.48880 0.50509 0.53424 0.85540 Angle between quadratic step and forces= 71.05 degrees. 1 2 0.00031087 0.00000009 0.00000009 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 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 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 3.33133 3.32881 2.64653 2.71188 2.42054 2.53346 2.53492 2.86496 2.86508 2.06011 2.06050 2.81110 2.64404 2.64425 2.63963 2.63897 2.62688 2.62843 2.04605 2.62842 2.04936 2.05002 2.62795 2.04351 2.62636 2.04452 2.63017 2.04722 2.05036 2.05992 2.06566 2.06590 1.91608 1.96330 2.04817 1.91700 1.90371 1.91471 1.90910 1.92697 1.89201 2.18617 2.01607 2.07702 2.13793 2.09019 2.05429 2.11823 2.11307 2.05165 2.09350 2.05712 2.13205 2.12211 2.07306 2.08787 2.07946 2.09667 2.10706 2.16502 2.03126 2.08689 2.06086 2.10766 2.11463 2.07026 2.10497 2.10793 2.07212 2.08432 2.12675 2.07128 2.11462 2.09729 2.15076 2.03269 2.09973 1.83762 1.93208 1.93347 1.91793 1.91803 1.92307 3.11004 3.12598 1.05418 -1.08456 0.02018 3.06537 -0.00497 3.14095 0.00791 -3.13803 1.45658 -1.58552 -2.73445 0.50664 -0.66450 2.57658 1.35020 -1.76790 -0.73867 2.42642 -2.81925 0.34583 2.03967 -1.14526 -1.19191 1.90634 -0.08247 3.09466 3.10161 -0.00444 -3.09420 0.02910 0.00611 3.12941 -3.11563 0.02606 0.00326 -3.13823 3.11846 -0.02759 -0.00051 3.13663 -3.11014 0.02251 -0.00338 3.12927 0.00011 3.13481 -3.12304 0.01166 -0.00059 -3.13933 3.14090 0.00216 -3.13549 0.00999 0.01508 -3.12263 3.13708 -0.00843 0.00240 3.14008 -0.00527 3.14083 3.13351 -0.00358 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00001 -0.00001 -0.00002 -0.00000 -0.00002 0.00004 0.00004 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00034 0.00060 0.00061 0.00060 0.00002 0.00003 0.00000 0.00002 -0.00000 0.00000 0.00018 0.00017 0.00018 0.00017 0.00017 0.00017 0.00014 0.00015 0.00014 0.00015 0.00016 0.00016 -0.00003 -0.00002 -0.00002 -0.00001 -0.00004 -0.00001 -0.00005 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 0.00004 0.00004 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 3.33133 3.32881 2.64654 2.71189 2.42054 2.53345 2.53490 2.86496 2.86508 2.06011 2.06050 2.81112 2.64404 2.64426 2.63964 2.63897 2.62688 2.62843 2.04605 2.62841 2.04937 2.05002 2.62795 2.04351 2.62635 2.04452 2.63018 2.04722 2.05036 2.05992 2.06566 2.06589 1.91607 1.96331 2.04818 1.91698 1.90372 1.91473 1.90911 1.92697 1.89199 2.18620 2.01606 2.07702 2.13795 2.09017 2.05429 2.11824 2.11306 2.05165 2.09351 2.05711 2.13205 2.12212 2.07307 2.08786 2.07946 2.09666 2.10706 2.16501 2.03128 2.08689 2.06086 2.10766 2.11463 2.07026 2.10497 2.10794 2.07211 2.08432 2.12675 2.07127 2.11462 2.09729 2.15076 2.03270 2.09971 1.83761 1.93208 1.93347 1.91793 1.91802 1.92309 3.11038 3.12659 1.05479 -1.08397 0.02020 3.06540 -0.00497 3.14097 0.00791 -3.13802 1.45676 -1.58535 -2.73427 0.50681 -0.66433 2.57675 1.35034 -1.76775 -0.73852 2.42657 -2.81910 0.34599 2.03965 -1.14528 -1.19193 1.90633 -0.08251 3.09465 3.10157 -0.00446 -3.09421 0.02909 0.00611 3.12941 -3.11563 0.02606 0.00326 -3.13823 3.11845 -0.02761 -0.00051 3.13661 -3.11010 0.02255 -0.00337 3.12928 0.00012 3.13481 -3.12303 0.01166 -0.00058 -3.13933 3.14091 0.00217 -3.13549 0.00999 0.01508 -3.12262 3.13707 -0.00844 0.00240 3.14007 -0.00527 3.14083 3.13351 -0.00359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001352 0.000311 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.618636e-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 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7629 1.7615 1.4005 1.4351 1.2809 1.3406 1.3414 1.5161 1.5161 1.0902 1.0904 1.4876 1.3992 1.3993 1.3968 1.3965 1.3901 1.3909 1.0827 1.3909 1.0845 1.0848 1.3907 1.0814 1.3898 1.0819 1.3918 1.0833 1.085 1.0901 1.0931 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.7831 112.489 117.3517 109.8361 109.0747 109.7047 109.3836 110.4071 108.404 125.2585 115.5126 119.0045 122.4942 119.7592 117.7021 121.3656 121.0702 117.5511 119.9486 117.8641 122.1573 121.5881 118.7777 119.626 119.1441 120.1302 120.7257 124.0465 116.3829 119.5701 118.0786 120.7602 121.1592 118.6174 120.6059 120.7754 118.7235 119.4225 121.8536 118.6754 121.1586 120.1658 123.2297 116.4644 120.3054 105.2876 110.7003 110.7797 109.8894 109.8948 110.1841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 178.1919 179.1057 60.3999 -62.1408 1.1565 175.6328 -0.2849 179.963 0.4534 -179.7956 83.4559 -90.8437 -156.6724 29.0281 -38.0733 147.6272 77.361 -101.2931 -42.3225 139.0234 -161.5313 19.8146 116.8646 -65.6184 -68.2915 109.2255 -4.7251 177.311 177.7094 -0.2544 -177.2849 1.6672 0.3498 179.3018 -178.5127 1.4931 0.187 -179.8071 178.6746 -1.5808 -0.0292 179.7155 -178.1981 1.2898 -0.1937 179.2942 0.0065 179.6112 -178.9368 0.6679 -0.0337 -179.8706 179.9604 0.1235 -179.6501 0.5724 0.8641 -178.9134 179.7413 -0.4827 0.1374 179.9133 -0.3017 179.9565 179.5368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1585.6174284940 31 31 31 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 -0.0331521686 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.413429 0.000000 4.799173 8.073458 0.000000 3.922183 6.712938 1.400483 0.000000 7.164682 9.312842 4.347054 4.859205 0.000000 3.403534 6.871888 2.692471 2.486201 3.793001 0.000000 3.092543 6.037505 2.230332 1.280896 4.582499 1.516073 0.000000 2.743732 4.551174 3.602689 2.344127 5.551619 2.588130 1.487573 0.000000 4.776255 7.331154 3.232505 3.234291 2.417405 1.516137 2.481352 3.369548 0.000000 1.762867 4.005059 4.632853 3.427997 6.658184 3.292399 2.531167 1.399164 4.317531 0.000000 4.029019 4.015713 4.289879 3.020967 5.696663 3.578354 2.497440 1.399279 3.861685 2.394979 0.000000 5.213928 6.733640 4.406810 4.105650 2.796068 2.540554 3.211939 3.537904 1.396832 4.419554 3.648718 0.000000 5.938404 8.622926 3.241783 3.756721 1.340647 2.536576 3.420861 4.543610 1.396482 5.589602 4.948296 2.388684 0.000000 2.707522 2.718718 5.924509 4.639492 7.694349 4.570382 3.813385 2.441390 5.414132 1.390085 2.790215 5.225777 6.737716 0.000000 4.540913 2.727614 5.654692 4.340535 6.864057 4.780355 3.787264 2.435476 5.049378 2.778818 1.390905 4.578167 6.205504 2.430121 0.000000 3.998187 1.761528 6.328535 4.982164 7.757638 5.161283 4.276191 2.789663 5.695307 2.384537 2.391219 5.266619 6.975687 1.390651 1.389809 0.000000 6.602072 7.598237 5.288291 5.148450 2.404750 3.807195 4.442105 4.774044 2.403768 5.727675 4.611393 1.390898 2.720242 6.424791 5.433779 6.269497 0.000000 7.421769 8.839183 5.219472 5.425147 1.341420 4.254177 4.966654 5.617801 2.739029 6.689819 5.526918 2.393664 2.291128 7.536466 6.507236 7.429586 1.391823 0.000000 5.869931 8.910403 1.435062 2.319745 5.271381 4.125177 3.473454 4.661971 4.568873 5.689210 5.168697 5.686574 4.359412 6.905184 6.475631 7.220598 6.428030 6.207028 0.000000 2.856854 6.480461 3.702855 3.309959 4.490316 1.090163 2.137098 2.671511 2.141086 2.933262 3.759558 2.729905 3.331468 4.110769 4.740930 4.859588 4.077195 4.755123 5.119909 0.000000 3.726929 7.811866 2.431029 2.708893 3.984739 1.090368 2.145256 3.433410 2.154167 4.027243 4.514105 3.414851 2.650283 5.376655 5.753315 6.088597 4.546911 4.727890 3.800973 1.768595 0.000000 4.884866 4.871101 4.013793 2.917940 5.114279 3.714885 2.681026 2.142188 3.665458 3.375799 1.082721 3.461369 4.524826 3.872870 2.143783 3.374583 4.192707 4.943016 4.774607 4.145074 4.604148 0.000000 4.692842 5.789140 4.882386 4.295799 3.880542 2.753689 3.222744 3.103769 2.155927 3.758443 3.180035 1.084477 3.380609 4.376393 3.878182 4.401700 2.156862 3.385846 6.190483 2.592996 3.771956 3.272458 0.000000 6.034730 9.247684 2.791613 3.670641 2.065605 2.737590 3.579991 4.915354 2.149933 5.921488 5.488507 3.377364 1.084824 7.178700 6.818616 7.540768 3.804787 3.260162 3.786904 3.634137 2.417490 5.091894 4.287343 0.000000 2.837845 2.864560 6.761463 5.520658 8.592196 5.313063 4.683694 3.419410 6.255216 2.153911 3.871529 6.082169 7.598295 1.081378 3.411198 2.158585 7.301873 8.441097 7.740817 4.710791 6.034118 4.954209 5.188274 8.002787 0.000000 5.622744 2.873114 6.346101 5.079361 7.237651 5.631230 4.649986 3.414923 5.687268 3.860725 2.153479 5.068211 6.747051 3.409308 1.081913 2.154267 5.693732 6.751475 7.062225 5.661437 6.622712 2.477013 4.422982 7.425362 4.304293 0.000000 7.181913 7.476825 6.262102 5.986148 3.372541 4.696780 5.229639 5.306588 3.396415 6.169285 4.946231 2.160442 3.802839 6.659936 5.524044 6.345382 1.083342 2.150855 7.380991 4.821069 5.517756 4.562581 2.505525 4.887011 7.507781 5.633904 0.000000 8.491232 9.606856 6.157865 6.406857 2.067329 5.338381 6.012938 6.618394 3.823724 7.705868 6.404595 3.383480 3.260760 8.488148 7.305939 8.283418 2.153707 1.085002 7.034540 5.825869 5.783759 5.747734 4.294380 4.126164 9.400644 7.430650 2.483711 0.000000 6.604999 9.911450 2.018056 3.230768 5.202879 4.578370 4.240928 5.554955 4.885642 6.570077 6.103947 6.099212 4.386276 7.839130 7.446184 8.198698 6.725453 6.296539 1.090063 5.598686 4.061783 5.663469 6.734041 3.614312 8.656969 8.027854 7.731718 7.057184 0.000000 6.421628 8.781729 2.088842 2.592331 5.323147 4.615735 3.794374 4.791351 4.829031 5.951675 4.997756 5.765048 4.603145 7.050138 6.252456 7.155743 6.364310 6.131816 1.093101 5.631769 4.505107 4.428493 6.273957 4.207512 7.962333 6.688881 7.241461 6.872927 1.787135 0.000000 5.692709 8.909939 2.089910 2.607365 6.273996 4.597609 3.787959 4.831397 5.310541 5.669294 5.443810 6.424459 5.269577 6.850508 6.661589 7.263122 7.292050 7.183368 1.093226 5.476960 4.229024 5.211832 6.799670 4.682486 7.597447 7.304836 8.224906 8.051618 1.787297 1.792946 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4303867 0.1867806 0.1572352 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= 506 RedAO= T EigKep= 1.24D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.44D-07 NBFU= 504 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= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05865105124 -1646.05865105 1 1.640794038551e+03 -7.046746766623e+03 2.174302291126e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9561 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= 810000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.39D-14 1.04D-09 XBig12= 2.69D+02 6.06D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.39D-14 1.04D-09 XBig12= 4.78D+01 8.98D-01. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 4.11D-01 4.94D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 2.32D-03 3.60D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 7.90D-06 2.38D-04. 89 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 1.76D-08 1.19D-05. 46 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 2.67D-11 3.49D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 3.76D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 603 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.974 38.200 300.940 -24.986 29.635 242.257 368.111 40.438 319.884 -29.719 39.047 264.824 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT52231.900S Mon Nov 22 15:39:57 2021 6.29967470e-01 5.34726230e-01 1.03562431e-02 3.50974033e+02 3.82004812e+01 3.00940327e+02 -2.49862768e+01 2.96353190e+01 2.42257261e+02 -7.6428 -1.6771 0.0010 0.0014 0.0022 5.8942 13.9640 34.4055 37.6761 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3740 34.3928 37.6013 46.1548 70.8260 93.0948 112.0496 145.6460 170.3584 175.3370 192.6430 198.2789 239.9085 295.4309 309.6240 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AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF72/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 pyrifenox_E CONF72 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 35 35 16 14 14 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 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 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 14.2400000 14.2400000 5.6000000 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 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 525 A 506 A 506 814 525 76 76 1585.6174284940 31 31 31 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 -0.0331521686 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.413429 0.000000 4.799173 8.073458 0.000000 3.922183 6.712938 1.400483 0.000000 7.164682 9.312842 4.347054 4.859205 0.000000 3.403534 6.871888 2.692471 2.486201 3.793001 0.000000 3.092543 6.037505 2.230332 1.280896 4.582499 1.516073 0.000000 2.743732 4.551174 3.602689 2.344127 5.551619 2.588130 1.487573 0.000000 4.776255 7.331154 3.232505 3.234291 2.417405 1.516137 2.481352 3.369548 0.000000 1.762867 4.005059 4.632853 3.427997 6.658184 3.292399 2.531167 1.399164 4.317531 0.000000 4.029019 4.015713 4.289879 3.020967 5.696663 3.578354 2.497440 1.399279 3.861685 2.394979 0.000000 5.213928 6.733640 4.406810 4.105650 2.796068 2.540554 3.211939 3.537904 1.396832 4.419554 3.648718 0.000000 5.938404 8.622926 3.241783 3.756721 1.340647 2.536576 3.420861 4.543610 1.396482 5.589602 4.948296 2.388684 0.000000 2.707522 2.718718 5.924509 4.639492 7.694349 4.570382 3.813385 2.441390 5.414132 1.390085 2.790215 5.225777 6.737716 0.000000 4.540913 2.727614 5.654692 4.340535 6.864057 4.780355 3.787264 2.435476 5.049378 2.778818 1.390905 4.578167 6.205504 2.430121 0.000000 3.998187 1.761528 6.328535 4.982164 7.757638 5.161283 4.276191 2.789663 5.695307 2.384537 2.391219 5.266619 6.975687 1.390651 1.389809 0.000000 6.602072 7.598237 5.288291 5.148450 2.404750 3.807195 4.442105 4.774044 2.403768 5.727675 4.611393 1.390898 2.720242 6.424791 5.433779 6.269497 0.000000 7.421769 8.839183 5.219472 5.425147 1.341420 4.254177 4.966654 5.617801 2.739029 6.689819 5.526918 2.393664 2.291128 7.536466 6.507236 7.429586 1.391823 0.000000 5.869931 8.910403 1.435062 2.319745 5.271381 4.125177 3.473454 4.661971 4.568873 5.689210 5.168697 5.686574 4.359412 6.905184 6.475631 7.220598 6.428030 6.207028 0.000000 2.856854 6.480461 3.702855 3.309959 4.490316 1.090163 2.137098 2.671511 2.141086 2.933262 3.759558 2.729905 3.331468 4.110769 4.740930 4.859588 4.077195 4.755123 5.119909 0.000000 3.726929 7.811866 2.431029 2.708893 3.984739 1.090368 2.145256 3.433410 2.154167 4.027243 4.514105 3.414851 2.650283 5.376655 5.753315 6.088597 4.546911 4.727890 3.800973 1.768595 0.000000 4.884866 4.871101 4.013793 2.917940 5.114279 3.714885 2.681026 2.142188 3.665458 3.375799 1.082721 3.461369 4.524826 3.872870 2.143783 3.374583 4.192707 4.943016 4.774607 4.145074 4.604148 0.000000 4.692842 5.789140 4.882386 4.295799 3.880542 2.753689 3.222744 3.103769 2.155927 3.758443 3.180035 1.084477 3.380609 4.376393 3.878182 4.401700 2.156862 3.385846 6.190483 2.592996 3.771956 3.272458 0.000000 6.034730 9.247684 2.791613 3.670641 2.065605 2.737590 3.579991 4.915354 2.149933 5.921488 5.488507 3.377364 1.084824 7.178700 6.818616 7.540768 3.804787 3.260162 3.786904 3.634137 2.417490 5.091894 4.287343 0.000000 2.837845 2.864560 6.761463 5.520658 8.592196 5.313063 4.683694 3.419410 6.255216 2.153911 3.871529 6.082169 7.598295 1.081378 3.411198 2.158585 7.301873 8.441097 7.740817 4.710791 6.034118 4.954209 5.188274 8.002787 0.000000 5.622744 2.873114 6.346101 5.079361 7.237651 5.631230 4.649986 3.414923 5.687268 3.860725 2.153479 5.068211 6.747051 3.409308 1.081913 2.154267 5.693732 6.751475 7.062225 5.661437 6.622712 2.477013 4.422982 7.425362 4.304293 0.000000 7.181913 7.476825 6.262102 5.986148 3.372541 4.696780 5.229639 5.306588 3.396415 6.169285 4.946231 2.160442 3.802839 6.659936 5.524044 6.345382 1.083342 2.150855 7.380991 4.821069 5.517756 4.562581 2.505525 4.887011 7.507781 5.633904 0.000000 8.491232 9.606856 6.157865 6.406857 2.067329 5.338381 6.012938 6.618394 3.823724 7.705868 6.404595 3.383480 3.260760 8.488148 7.305939 8.283418 2.153707 1.085002 7.034540 5.825869 5.783759 5.747734 4.294380 4.126164 9.400644 7.430650 2.483711 0.000000 6.604999 9.911450 2.018056 3.230768 5.202879 4.578370 4.240928 5.554955 4.885642 6.570077 6.103947 6.099212 4.386276 7.839130 7.446184 8.198698 6.725453 6.296539 1.090063 5.598686 4.061783 5.663469 6.734041 3.614312 8.656969 8.027854 7.731718 7.057184 0.000000 6.421628 8.781729 2.088842 2.592331 5.323147 4.615735 3.794374 4.791351 4.829031 5.951675 4.997756 5.765048 4.603145 7.050138 6.252456 7.155743 6.364310 6.131816 1.093101 5.631769 4.505107 4.428493 6.273957 4.207512 7.962333 6.688881 7.241461 6.872927 1.787135 0.000000 5.692709 8.909939 2.089910 2.607365 6.273996 4.597609 3.787959 4.831397 5.310541 5.669294 5.443810 6.424459 5.269577 6.850508 6.661589 7.263122 7.292050 7.183368 1.093226 5.476960 4.229024 5.211832 6.799670 4.682486 7.597447 7.304836 8.224906 8.051618 1.787297 1.792946 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4303867 0.1867806 0.1572352 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= 506 RedAO= T EigKep= 1.24D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.44D-07 NBFU= 504 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= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05865105130 -1646.05865105 1 1.640794038247e+03 -7.046746764868e+03 2.174302289675e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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. PT791.100S Mon Nov 22 15:40:34 2021 GINC-DEPAZ16 PAULAPLA 22-Nov-2021 0 Wavefunction pyrifenox_E CONF72 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0586511 RMSD=5.282e-09 Dipole=-0.8187628,0.005364,-0.1117957 Quadrupole=-0.6273661,-4.2547018,4.8820679,-12.5800216,4.3998769,2.6185544 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.1718820471 -1.1490682767 2.8142390787 0 -4.6296561945 -2.0211647876 -0.1307413094 0 3.3015133209 -0.5445156945 -0.4418479116 0 2.0106867688 -1.0877594171 -0.4440043422 0 2.6564120578 3.5282435087 -1.817841532 0 1.4690784452 1.0164363872 0.7643895969 0 1.1603486314 -0.3326635138 0.145443678 0 -0.2521098512 -0.7965926337 0.0944249349 0 1.4364319718 2.0920459556 -0.3036315218 0 -0.9725984577 -1.1395609748 1.2437419269 0 -0.9211036671 -0.8518014816 -1.1333291447 0 0.2283686314 2.5943534934 -0.7929255144 0 2.6162653222 2.5970718209 -0.8541813258 0 -2.3087074406 -1.5198392548 1.193380639 0 -2.2579639774 -1.2262138808 -1.2184026458 0 -2.9341157089 -1.5507071825 -0.0483204143 0 0.2519600332 3.5585125247 -1.7951422774 0 1.4840319064 3.9912070399 -2.276750743 0 4.2121340553 -1.4535957935 -1.0772591836 0 0.7206152546 1.2390703355 1.5251085112 0 2.4481514568 0.9857987891 1.2433260876 0 -0.3834237588 -0.5789596349 -2.0326302926 0 -0.7129727927 2.233830282 -0.3929385747 0 3.5731523003 2.233338283 -0.495142905 0 -2.8408325983 -1.7912943096 2.0947863887 0 -2.7614114748 -1.2574477608 -2.1755345941 0 -0.6652542242 3.9719438379 -2.1969176746 0 1.5332681469 4.7417389368 -3.0587392482 0 5.1813902808 -0.9555713608 -1.049831357 0 3.9165133304 -1.6351294203 -2.1138516267 0 4.2634142162 -2.3978695203 -0.5287509309 Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF72/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 pyrifenox_E CONF72 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 35 35 16 14 14 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 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 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 14.2400000 14.2400000 5.6000000 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 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 525 A 506 A 506 814 525 76 76 1585.6174284940 31 31 31 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 -0.0331521686 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.413429 0.000000 4.799173 8.073458 0.000000 3.922183 6.712938 1.400483 0.000000 7.164682 9.312842 4.347054 4.859205 0.000000 3.403534 6.871888 2.692471 2.486201 3.793001 0.000000 3.092543 6.037505 2.230332 1.280896 4.582499 1.516073 0.000000 2.743732 4.551174 3.602689 2.344127 5.551619 2.588130 1.487573 0.000000 4.776255 7.331154 3.232505 3.234291 2.417405 1.516137 2.481352 3.369548 0.000000 1.762867 4.005059 4.632853 3.427997 6.658184 3.292399 2.531167 1.399164 4.317531 0.000000 4.029019 4.015713 4.289879 3.020967 5.696663 3.578354 2.497440 1.399279 3.861685 2.394979 0.000000 5.213928 6.733640 4.406810 4.105650 2.796068 2.540554 3.211939 3.537904 1.396832 4.419554 3.648718 0.000000 5.938404 8.622926 3.241783 3.756721 1.340647 2.536576 3.420861 4.543610 1.396482 5.589602 4.948296 2.388684 0.000000 2.707522 2.718718 5.924509 4.639492 7.694349 4.570382 3.813385 2.441390 5.414132 1.390085 2.790215 5.225777 6.737716 0.000000 4.540913 2.727614 5.654692 4.340535 6.864057 4.780355 3.787264 2.435476 5.049378 2.778818 1.390905 4.578167 6.205504 2.430121 0.000000 3.998187 1.761528 6.328535 4.982164 7.757638 5.161283 4.276191 2.789663 5.695307 2.384537 2.391219 5.266619 6.975687 1.390651 1.389809 0.000000 6.602072 7.598237 5.288291 5.148450 2.404750 3.807195 4.442105 4.774044 2.403768 5.727675 4.611393 1.390898 2.720242 6.424791 5.433779 6.269497 0.000000 7.421769 8.839183 5.219472 5.425147 1.341420 4.254177 4.966654 5.617801 2.739029 6.689819 5.526918 2.393664 2.291128 7.536466 6.507236 7.429586 1.391823 0.000000 5.869931 8.910403 1.435062 2.319745 5.271381 4.125177 3.473454 4.661971 4.568873 5.689210 5.168697 5.686574 4.359412 6.905184 6.475631 7.220598 6.428030 6.207028 0.000000 2.856854 6.480461 3.702855 3.309959 4.490316 1.090163 2.137098 2.671511 2.141086 2.933262 3.759558 2.729905 3.331468 4.110769 4.740930 4.859588 4.077195 4.755123 5.119909 0.000000 3.726929 7.811866 2.431029 2.708893 3.984739 1.090368 2.145256 3.433410 2.154167 4.027243 4.514105 3.414851 2.650283 5.376655 5.753315 6.088597 4.546911 4.727890 3.800973 1.768595 0.000000 4.884866 4.871101 4.013793 2.917940 5.114279 3.714885 2.681026 2.142188 3.665458 3.375799 1.082721 3.461369 4.524826 3.872870 2.143783 3.374583 4.192707 4.943016 4.774607 4.145074 4.604148 0.000000 4.692842 5.789140 4.882386 4.295799 3.880542 2.753689 3.222744 3.103769 2.155927 3.758443 3.180035 1.084477 3.380609 4.376393 3.878182 4.401700 2.156862 3.385846 6.190483 2.592996 3.771956 3.272458 0.000000 6.034730 9.247684 2.791613 3.670641 2.065605 2.737590 3.579991 4.915354 2.149933 5.921488 5.488507 3.377364 1.084824 7.178700 6.818616 7.540768 3.804787 3.260162 3.786904 3.634137 2.417490 5.091894 4.287343 0.000000 2.837845 2.864560 6.761463 5.520658 8.592196 5.313063 4.683694 3.419410 6.255216 2.153911 3.871529 6.082169 7.598295 1.081378 3.411198 2.158585 7.301873 8.441097 7.740817 4.710791 6.034118 4.954209 5.188274 8.002787 0.000000 5.622744 2.873114 6.346101 5.079361 7.237651 5.631230 4.649986 3.414923 5.687268 3.860725 2.153479 5.068211 6.747051 3.409308 1.081913 2.154267 5.693732 6.751475 7.062225 5.661437 6.622712 2.477013 4.422982 7.425362 4.304293 0.000000 7.181913 7.476825 6.262102 5.986148 3.372541 4.696780 5.229639 5.306588 3.396415 6.169285 4.946231 2.160442 3.802839 6.659936 5.524044 6.345382 1.083342 2.150855 7.380991 4.821069 5.517756 4.562581 2.505525 4.887011 7.507781 5.633904 0.000000 8.491232 9.606856 6.157865 6.406857 2.067329 5.338381 6.012938 6.618394 3.823724 7.705868 6.404595 3.383480 3.260760 8.488148 7.305939 8.283418 2.153707 1.085002 7.034540 5.825869 5.783759 5.747734 4.294380 4.126164 9.400644 7.430650 2.483711 0.000000 6.604999 9.911450 2.018056 3.230768 5.202879 4.578370 4.240928 5.554955 4.885642 6.570077 6.103947 6.099212 4.386276 7.839130 7.446184 8.198698 6.725453 6.296539 1.090063 5.598686 4.061783 5.663469 6.734041 3.614312 8.656969 8.027854 7.731718 7.057184 0.000000 6.421628 8.781729 2.088842 2.592331 5.323147 4.615735 3.794374 4.791351 4.829031 5.951675 4.997756 5.765048 4.603145 7.050138 6.252456 7.155743 6.364310 6.131816 1.093101 5.631769 4.505107 4.428493 6.273957 4.207512 7.962333 6.688881 7.241461 6.872927 1.787135 0.000000 5.692709 8.909939 2.089910 2.607365 6.273996 4.597609 3.787959 4.831397 5.310541 5.669294 5.443810 6.424459 5.269577 6.850508 6.661589 7.263122 7.292050 7.183368 1.093226 5.476960 4.229024 5.211832 6.799670 4.682486 7.597447 7.304836 8.224906 8.051618 1.787297 1.792946 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4303867 0.1867806 0.1572352 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= 506 RedAO= T EigKep= 1.24D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.44D-07 NBFU= 504 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= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05865105131 -1646.05865105 1 1.640794038247e+03 -7.046746764868e+03 2.174302289675e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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 4.8613 255.04 0.0158 0.000 72 77 -0.14771 73 78 -0.21294 74 77 0.22390 74 79 0.18340 76 77 0.28221 76 78 0.44755 76 79 -0.14141 -1645.88000257 2 Singlet-A 4.9004 253.01 0.0968 0.000 72 77 0.15107 73 77 -0.10559 75 77 0.26220 76 77 0.54163 76 78 -0.18421 76 79 0.17076 3 Singlet-A 4.9341 251.28 0.0306 0.000 72 77 0.11272 73 77 -0.18058 73 78 -0.31000 73 79 -0.20890 74 78 0.32389 76 77 -0.21954 76 79 0.33702 4 Singlet-A 5.0960 243.30 0.1477 0.000 71 77 0.10080 75 77 0.59915 75 78 -0.11956 76 77 -0.21959 76 79 -0.11751 5 Singlet-A 5.1569 240.43 0.0575 0.000 72 77 0.12978 73 78 0.24658 73 80 -0.12275 75 78 0.16951 76 78 0.41223 76 79 0.35828 6 Singlet-A 5.2323 236.96 0.0141 0.000 73 77 0.24923 73 79 -0.11743 73 80 -0.28115 74 79 0.14809 74 80 0.23827 75 78 -0.25414 75 79 -0.10365 76 80 0.34857 7 Singlet-A 5.2733 235.12 0.0336 0.000 71 80 -0.10344 72 77 -0.11756 73 77 0.12155 73 78 -0.14280 73 79 -0.12179 73 80 -0.16546 74 77 -0.20578 74 79 0.12492 74 80 0.12950 75 78 0.46134 75 79 0.12669 76 79 -0.14470 8 Singlet-A 5.3284 232.69 0.0103 0.000 72 77 0.11659 72 78 -0.15523 74 77 0.47488 75 78 0.23369 76 78 -0.17239 76 79 0.14803 76 80 0.22420 9 Singlet-A 5.4363 228.07 0.0435 0.000 72 77 0.39243 72 78 0.10069 72 79 -0.14392 74 78 0.27759 74 79 -0.21855 75 79 -0.12061 76 79 -0.32421 76 80 0.12625 10 Singlet-A 5.5158 224.78 0.0215 0.000 72 77 0.16920 73 77 0.26876 74 77 0.11457 74 78 0.12169 75 78 -0.21123 75 79 0.41007 76 80 -0.33193 PT23859.900S Mon Nov 22 15:57:15 2021 GINC-DEPAZ16 PAULAPLA 22-Nov-2021 0 Electronic spectrum pyrifenox_E CONF72 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0586511 RMSD=6.738e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.1718820471 -1.1490682767 2.8142390787 0 -4.6296561945 -2.0211647876 -0.1307413094 0 3.3015133209 -0.5445156945 -0.4418479116 0 2.0106867688 -1.0877594171 -0.4440043422 0 2.6564120578 3.5282435087 -1.817841532 0 1.4690784452 1.0164363872 0.7643895969 0 1.1603486314 -0.3326635138 0.145443678 0 -0.2521098512 -0.7965926337 0.0944249349 0 1.4364319718 2.0920459556 -0.3036315218 0 -0.9725984577 -1.1395609748 1.2437419269 0 -0.9211036671 -0.8518014816 -1.1333291447 0 0.2283686314 2.5943534934 -0.7929255144 0 2.6162653222 2.5970718209 -0.8541813258 0 -2.3087074406 -1.5198392548 1.193380639 0 -2.2579639774 -1.2262138808 -1.2184026458 0 -2.9341157089 -1.5507071825 -0.0483204143 0 0.2519600332 3.5585125247 -1.7951422774 0 1.4840319064 3.9912070399 -2.276750743 0 4.2121340553 -1.4535957935 -1.0772591836 0 0.7206152546 1.2390703355 1.5251085112 0 2.4481514568 0.9857987891 1.2433260876 0 -0.3834237588 -0.5789596349 -2.0326302926 0 -0.7129727927 2.233830282 -0.3929385747 0 3.5731523003 2.233338283 -0.495142905 0 -2.8408325983 -1.7912943096 2.0947863887 0 -2.7614114748 -1.2574477608 -2.1755345941 0 -0.6652542242 3.9719438379 -2.1969176746 0 1.5332681469 4.7417389368 -3.0587392482 0 5.1813902808 -0.9555713608 -1.049831357 0 3.9165133304 -1.6351294203 -2.1138516267 0 4.2634142162 -2.3978695203 -0.5287509309 Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF72/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 pyrifenox_E CONF72 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 35 35 16 14 14 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 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 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 14.2400000 14.2400000 5.6000000 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 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 979 A 865 A 865 1268 979 76 76 1585.6174284940 31 31 31 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 -0.0331521686 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.413429 0.000000 4.799173 8.073458 0.000000 3.922183 6.712938 1.400483 0.000000 7.164682 9.312842 4.347054 4.859205 0.000000 3.403534 6.871888 2.692471 2.486201 3.793001 0.000000 3.092543 6.037505 2.230332 1.280896 4.582499 1.516073 0.000000 2.743732 4.551174 3.602689 2.344127 5.551619 2.588130 1.487573 0.000000 4.776255 7.331154 3.232505 3.234291 2.417405 1.516137 2.481352 3.369548 0.000000 1.762867 4.005059 4.632853 3.427997 6.658184 3.292399 2.531167 1.399164 4.317531 0.000000 4.029019 4.015713 4.289879 3.020967 5.696663 3.578354 2.497440 1.399279 3.861685 2.394979 0.000000 5.213928 6.733640 4.406810 4.105650 2.796068 2.540554 3.211939 3.537904 1.396832 4.419554 3.648718 0.000000 5.938404 8.622926 3.241783 3.756721 1.340647 2.536576 3.420861 4.543610 1.396482 5.589602 4.948296 2.388684 0.000000 2.707522 2.718718 5.924509 4.639492 7.694349 4.570382 3.813385 2.441390 5.414132 1.390085 2.790215 5.225777 6.737716 0.000000 4.540913 2.727614 5.654692 4.340535 6.864057 4.780355 3.787264 2.435476 5.049378 2.778818 1.390905 4.578167 6.205504 2.430121 0.000000 3.998187 1.761528 6.328535 4.982164 7.757638 5.161283 4.276191 2.789663 5.695307 2.384537 2.391219 5.266619 6.975687 1.390651 1.389809 0.000000 6.602072 7.598237 5.288291 5.148450 2.404750 3.807195 4.442105 4.774044 2.403768 5.727675 4.611393 1.390898 2.720242 6.424791 5.433779 6.269497 0.000000 7.421769 8.839183 5.219472 5.425147 1.341420 4.254177 4.966654 5.617801 2.739029 6.689819 5.526918 2.393664 2.291128 7.536466 6.507236 7.429586 1.391823 0.000000 5.869931 8.910403 1.435062 2.319745 5.271381 4.125177 3.473454 4.661971 4.568873 5.689210 5.168697 5.686574 4.359412 6.905184 6.475631 7.220598 6.428030 6.207028 0.000000 2.856854 6.480461 3.702855 3.309959 4.490316 1.090163 2.137098 2.671511 2.141086 2.933262 3.759558 2.729905 3.331468 4.110769 4.740930 4.859588 4.077195 4.755123 5.119909 0.000000 3.726929 7.811866 2.431029 2.708893 3.984739 1.090368 2.145256 3.433410 2.154167 4.027243 4.514105 3.414851 2.650283 5.376655 5.753315 6.088597 4.546911 4.727890 3.800973 1.768595 0.000000 4.884866 4.871101 4.013793 2.917940 5.114279 3.714885 2.681026 2.142188 3.665458 3.375799 1.082721 3.461369 4.524826 3.872870 2.143783 3.374583 4.192707 4.943016 4.774607 4.145074 4.604148 0.000000 4.692842 5.789140 4.882386 4.295799 3.880542 2.753689 3.222744 3.103769 2.155927 3.758443 3.180035 1.084477 3.380609 4.376393 3.878182 4.401700 2.156862 3.385846 6.190483 2.592996 3.771956 3.272458 0.000000 6.034730 9.247684 2.791613 3.670641 2.065605 2.737590 3.579991 4.915354 2.149933 5.921488 5.488507 3.377364 1.084824 7.178700 6.818616 7.540768 3.804787 3.260162 3.786904 3.634137 2.417490 5.091894 4.287343 0.000000 2.837845 2.864560 6.761463 5.520658 8.592196 5.313063 4.683694 3.419410 6.255216 2.153911 3.871529 6.082169 7.598295 1.081378 3.411198 2.158585 7.301873 8.441097 7.740817 4.710791 6.034118 4.954209 5.188274 8.002787 0.000000 5.622744 2.873114 6.346101 5.079361 7.237651 5.631230 4.649986 3.414923 5.687268 3.860725 2.153479 5.068211 6.747051 3.409308 1.081913 2.154267 5.693732 6.751475 7.062225 5.661437 6.622712 2.477013 4.422982 7.425362 4.304293 0.000000 7.181913 7.476825 6.262102 5.986148 3.372541 4.696780 5.229639 5.306588 3.396415 6.169285 4.946231 2.160442 3.802839 6.659936 5.524044 6.345382 1.083342 2.150855 7.380991 4.821069 5.517756 4.562581 2.505525 4.887011 7.507781 5.633904 0.000000 8.491232 9.606856 6.157865 6.406857 2.067329 5.338381 6.012938 6.618394 3.823724 7.705868 6.404595 3.383480 3.260760 8.488148 7.305939 8.283418 2.153707 1.085002 7.034540 5.825869 5.783759 5.747734 4.294380 4.126164 9.400644 7.430650 2.483711 0.000000 6.604999 9.911450 2.018056 3.230768 5.202879 4.578370 4.240928 5.554955 4.885642 6.570077 6.103947 6.099212 4.386276 7.839130 7.446184 8.198698 6.725453 6.296539 1.090063 5.598686 4.061783 5.663469 6.734041 3.614312 8.656969 8.027854 7.731718 7.057184 0.000000 6.421628 8.781729 2.088842 2.592331 5.323147 4.615735 3.794374 4.791351 4.829031 5.951675 4.997756 5.765048 4.603145 7.050138 6.252456 7.155743 6.364310 6.131816 1.093101 5.631769 4.505107 4.428493 6.273957 4.207512 7.962333 6.688881 7.241461 6.872927 1.787135 0.000000 5.692709 8.909939 2.089910 2.607365 6.273996 4.597609 3.787959 4.831397 5.310541 5.669294 5.443810 6.424459 5.269577 6.850508 6.661589 7.263122 7.292050 7.183368 1.093226 5.476960 4.229024 5.211832 6.799670 4.682486 7.597447 7.304836 8.224906 8.051618 1.787297 1.792946 0.000000 C14H12Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4303867 0.1867806 0.1572352 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= 865 RedAO= T EigKep= 1.16D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 7.07D-07 NBFU= 862 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= 970 970 970 970 970 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06215272855 -1646.11808338640 -0.055930657855 -1646.11805168528 0.000031701123 -1646.11842885010 -0.000377164822 -1646.11846251965 -0.000033669550 -1646.11846535666 -0.000002837007 -1646.11846558403 -0.000000227366 -1646.11846560225 -0.000000018228 -1646.11846560520 -0.000000002950 -1646.11846560577 -0.000000000569 -1646.11846560533 0.000000000442 -1646.11846560562 -0.000000000283 -1646.11846561 12 1.640524813269e+03 -7.046852405729e+03 2.174617340959e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244783598 LenY= 4243824178 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. PT23743.600S Mon Nov 22 16:13:50 2021 GINC-DEPAZ16 PAULAPLA 22-Nov-2021 0 Single Point pyrifenox_E CONF72water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1184656 RMSD=5.593e-09 Dipole=-0.7842821,0.0280097,-0.0911467 Quadrupole=-0.6607947,-4.1045983,4.765393,-12.1888447,4.3748373,2.5874306 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.1718820471 -1.1490682767 2.8142390787 0 -4.6296561945 -2.0211647876 -0.1307413094 0 3.3015133209 -0.5445156945 -0.4418479116 0 2.0106867688 -1.0877594171 -0.4440043422 0 2.6564120578 3.5282435087 -1.817841532 0 1.4690784452 1.0164363872 0.7643895969 0 1.1603486314 -0.3326635138 0.145443678 0 -0.2521098512 -0.7965926337 0.0944249349 0 1.4364319718 2.0920459556 -0.3036315218 0 -0.9725984577 -1.1395609748 1.2437419269 0 -0.9211036671 -0.8518014816 -1.1333291447 0 0.2283686314 2.5943534934 -0.7929255144 0 2.6162653222 2.5970718209 -0.8541813258 0 -2.3087074406 -1.5198392548 1.193380639 0 -2.2579639774 -1.2262138808 -1.2184026458 0 -2.9341157089 -1.5507071825 -0.0483204143 0 0.2519600332 3.5585125247 -1.7951422774 0 1.4840319064 3.9912070399 -2.276750743 0 4.2121340553 -1.4535957935 -1.0772591836 0 0.7206152546 1.2390703355 1.5251085112 0 2.4481514568 0.9857987891 1.2433260876 0 -0.3834237588 -0.5789596349 -2.0326302926 0 -0.7129727927 2.233830282 -0.3929385747 0 3.5731523003 2.233338283 -0.495142905 0 -2.8408325983 -1.7912943096 2.0947863887 0 -2.7614114748 -1.2574477608 -2.1755345941 0 -0.6652542242 3.9719438379 -2.1969176746 0 1.5332681469 4.7417389368 -3.0587392482 0 5.1813902808 -0.9555713608 -1.049831357 0 3.9165133304 -1.6351294203 -2.1138516267 0 4.2634142162 -2.3978695203 -0.5287509309