Gaussian 16 GINC-CIBELES2-318 PAULAPLA Optimization pyrifenox_E CONF41 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-2873751/Gau-22728.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2873751/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF41/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 CONF41 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 1.7295 1.7272 1.3608 1.4165 1.2737 1.3277 1.3288 1.507 1.5059 1.0891 1.0897 1.48 1.3919 1.3921 1.3902 1.3906 1.3847 1.3845 1.0815 1.385 1.0833 1.0843 1.3855 1.0809 1.3847 1.0807 1.3851 1.081 1.0834 1.0917 1.0879 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 110.1999 113.4333 117.7111 108.4535 111.2685 109.8222 110.8064 109.3614 107.1109 126.1823 115.2569 118.1171 122.4859 119.7687 117.7196 121.3627 121.2364 117.3687 119.6679 118.3099 121.9962 121.6398 119.1975 119.1584 119.2072 120.4925 120.297 124.0125 116.2129 119.7715 118.4374 120.6155 120.9447 118.8094 120.2269 120.9621 118.9772 119.6317 121.3906 118.4667 121.1615 120.3713 123.2319 116.5918 120.176 111.7294 106.1089 111.8647 108.9114 109.2038 108.9109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -178.6378 -61.305 -179.8767 61.4783 -2.2308 -174.3947 0.3714 179.734 -0.5281 179.6772 -90.9301 81.0334 31.1921 -156.8445 149.6114 -38.4251 -83.5192 94.3619 154.0771 -28.0418 36.228 -145.8909 -118.2668 63.6197 68.9007 -109.2128 4.532 -177.3524 -177.3179 0.7978 177.5843 -1.6504 -0.6182 -179.8528 177.7432 -2.911 -0.2167 179.1291 -177.968 2.6908 -0.0053 -179.3465 177.8935 -1.5464 -0.2467 -179.6866 -0.1025 -179.6567 179.1324 -0.4218 0.0746 179.8083 -179.2725 0.4612 179.7445 -0.5152 -0.8174 178.9228 -179.5751 0.6863 -0.0243 -179.7629 0.313 -179.8993 -179.4228 0.3648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1605.8034357569 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= 1.16D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.74D-07 NBFU= 504 Berny optimization. local minimum Step number 14 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00705 0.01038 0.01415 0.01592 0.01794 0.01831 0.01887 0.02170 0.02199 0.02245 0.02259 0.02269 0.02280 0.02286 0.02288 0.02291 0.02294 0.02310 0.02387 0.02414 0.02560 0.03056 0.04585 0.06020 0.06636 0.09654 0.10271 0.10781 0.13045 0.13838 0.15911 0.15997 0.15999 0.16000 0.16005 0.16026 0.16029 0.16187 0.16483 0.19643 0.20696 0.22021 0.22244 0.22551 0.23301 0.23991 0.24585 0.24693 0.24994 0.25045 0.25577 0.26360 0.28649 0.29685 0.32082 0.32777 0.33428 0.33921 0.34609 0.34857 0.35051 0.35078 0.35191 0.35535 0.35616 0.35649 0.35826 0.35867 0.35898 0.35952 0.37326 0.40288 0.43397 0.43497 0.43851 0.45827 0.46230 0.47669 0.47770 0.48179 0.48733 0.49786 0.51339 0.58071 0.59025 0.81777 -1.00335811e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 3.33125 3.32876 2.64658 2.71181 2.42054 2.53347 2.53490 2.86492 2.86507 2.06048 2.06011 2.81109 2.64405 2.64423 2.63962 2.63893 2.62685 2.62842 2.04605 2.62839 2.04936 2.05002 2.62794 2.04351 2.62634 2.04452 2.63016 2.04722 2.05035 2.06567 2.05992 2.06590 1.91603 1.96328 2.04815 1.91702 1.91471 1.90371 1.92695 1.90906 1.89205 2.18620 2.01603 2.07704 2.13794 2.09018 2.05429 2.11824 2.11304 2.05168 2.09352 2.05711 2.13203 2.12213 2.07306 2.08786 2.07944 2.09662 2.10712 2.16501 2.03123 2.08693 2.06088 2.10767 2.11461 2.07025 2.10497 2.10794 2.07210 2.08433 2.12675 2.07128 2.11464 2.09727 2.15078 2.03268 2.09971 1.93212 1.83763 1.93351 1.91792 1.92303 1.91800 -3.10995 -1.05436 -3.12617 1.08438 -0.02022 -3.06537 0.00496 -3.14093 -0.00787 3.13809 -1.45683 1.58523 0.66425 -2.57687 2.73425 -0.50688 -1.34977 1.76840 2.81969 -0.34533 0.73908 -2.42594 -2.03971 1.14522 1.19191 -1.90635 0.08252 -3.09464 -3.10156 0.00447 3.09419 -0.02910 -0.00612 -3.12941 3.11575 -0.02597 -0.00321 3.13826 -3.11855 0.02746 0.00048 -3.13669 3.11010 -0.02255 0.00336 -3.12929 -0.00011 -3.13481 3.12302 -0.01168 0.00056 3.13932 -3.14091 -0.00215 3.13552 -0.00999 -0.01506 3.12262 -3.13710 0.00843 -0.00241 -3.14007 0.00525 -3.14087 -3.13354 0.00352 0.00002 0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 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 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00005 0.00006 -0.00001 -0.00002 -0.00001 0.00004 0.00003 0.00001 -0.00000 0.00004 -0.00001 0.00003 0.00001 0.00002 0.00002 0.00001 0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00003 0.00002 0.00003 -0.00002 0.00002 0.00005 -0.00004 0.00004 -0.00006 0.00002 0.00005 -0.00006 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00003 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00000 -0.00004 0.00001 0.00004 0.00002 -0.00016 -0.00009 -0.00009 -0.00009 0.00006 -0.00002 -0.00002 -0.00000 -0.00005 0.00000 -0.00008 -0.00000 -0.00013 -0.00005 -0.00016 -0.00008 -0.00055 -0.00053 -0.00054 -0.00052 -0.00047 -0.00045 0.00007 0.00003 -0.00000 -0.00004 0.00003 0.00004 0.00007 0.00008 -0.00004 -0.00004 -0.00008 -0.00008 -0.00007 -0.00009 -0.00009 -0.00011 0.00007 0.00005 0.00009 0.00007 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00002 0.00003 0.00002 0.00003 0.00005 0.00005 0.00007 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00003 0.00004 -0.00001 0.00002 -0.00003 0.00003 0.00003 0.00002 0.00001 0.00000 0.00000 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 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00004 0.00004 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00013 -0.00009 -0.00008 -0.00008 -0.00001 0.00005 0.00005 -0.00004 0.00003 -0.00008 0.00006 0.00000 0.00011 0.00004 0.00008 0.00002 0.00003 -0.00006 0.00001 -0.00008 -0.00002 -0.00011 -0.00003 0.00002 0.00002 0.00008 -0.00001 -0.00002 -0.00007 -0.00008 0.00004 0.00001 0.00009 0.00007 -0.00003 0.00001 0.00006 0.00009 -0.00001 0.00009 -0.00010 -0.00000 0.00001 0.00001 0.00002 0.00003 -0.00005 -0.00002 -0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00006 -0.00002 0.00002 -0.00002 0.00002 0.00004 -0.00001 0.00001 -0.00003 -0.00006 0.00005 -0.00002 0.00009 0.00007 0.00005 -0.00003 0.00007 -0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00001 -0.00000 0.00003 -0.00001 0.00003 0.00002 0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00003 -0.00004 0.00002 0.00001 0.00000 0.00006 -0.00006 0.00001 0.00004 -0.00005 0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00003 -0.00004 -0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00004 -0.00001 -0.00004 0.00001 0.00005 0.00002 -0.00029 -0.00018 -0.00017 -0.00017 0.00004 0.00003 0.00003 -0.00004 -0.00002 -0.00008 -0.00002 0.00000 -0.00003 -0.00001 -0.00008 -0.00006 -0.00052 -0.00060 -0.00053 -0.00060 -0.00049 -0.00057 0.00004 0.00005 0.00002 0.00004 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00010 -0.00008 -0.00003 -0.00001 0.00006 0.00014 -0.00001 0.00007 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00002 0.00004 0.00002 0.00002 0.00001 -0.00004 -0.00000 -0.00004 -0.00001 0.00005 0.00001 0.00003 -0.00000 -0.00002 0.00004 0.00000 0.00006 3.33132 3.32881 2.64655 2.71189 2.42054 2.53345 2.53489 2.86495 2.86509 2.06049 2.06011 2.81112 2.64404 2.64426 2.63963 2.63896 2.62688 2.62843 2.04605 2.62841 2.04936 2.05002 2.62795 2.04350 2.62635 2.04452 2.63018 2.04722 2.05036 2.06566 2.05992 2.06589 1.91607 1.96331 2.04818 1.91698 1.91473 1.90372 1.92696 1.90912 1.89199 2.18620 2.01607 2.07700 2.13795 2.09017 2.05428 2.11825 2.11305 2.05166 2.09350 2.05711 2.13205 2.12212 2.07307 2.08786 2.07946 2.09665 2.10708 2.16501 2.03126 2.08690 2.06085 2.10767 2.11463 2.07026 2.10496 2.10794 2.07211 2.08432 2.12675 2.07127 2.11463 2.09728 2.15077 2.03270 2.09971 1.93208 1.83762 1.93347 1.91793 1.92308 1.91802 -3.11024 -1.05454 -3.12634 1.08421 -0.02018 -3.06534 0.00499 -3.14097 -0.00789 3.13801 -1.45685 1.58523 0.66423 -2.57688 2.73417 -0.50694 -1.35029 1.76780 2.81916 -0.34593 0.73859 -2.42650 -2.03967 1.14527 1.19193 -1.90631 0.08254 -3.09462 -3.10156 0.00447 3.09419 -0.02912 -0.00611 -3.12942 3.11565 -0.02605 -0.00324 3.13824 -3.11849 0.02760 0.00047 -3.13662 3.11009 -0.02256 0.00336 -3.12929 -0.00013 -3.13481 3.12303 -0.01166 0.00060 3.13934 -3.14089 -0.00214 3.13548 -0.00999 -0.01509 3.12262 -3.13705 0.00845 -0.00238 -3.14007 0.00523 -3.14083 -3.13354 0.00358 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001783 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.732667e-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 1.7628 1.7615 1.4005 1.435 1.2809 1.3407 1.3414 1.5161 1.5161 1.0904 1.0902 1.4876 1.3992 1.3993 1.3968 1.3965 1.3901 1.3909 1.0827 1.3909 1.0845 1.0848 1.3906 1.0814 1.3898 1.0819 1.3918 1.0833 1.085 1.0931 1.0901 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 31 109.7806 112.4877 117.3504 109.8372 109.7046 109.0745 110.4063 109.3811 108.4066 125.2598 115.5098 119.0059 122.4951 119.7583 117.7021 121.366 121.0683 117.5527 119.9498 117.8639 122.1562 121.5889 118.7773 119.6255 119.1432 120.1277 120.7291 124.0462 116.3811 119.5723 118.0795 120.7604 121.158 118.6167 120.6058 120.7762 118.7225 119.4235 121.8536 118.6753 121.1598 120.1647 123.2308 116.4641 120.3047 110.7022 105.2886 110.7817 109.8884 110.1817 109.8934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -178.1869 -60.4102 -179.1164 62.1302 -1.1586 -175.6328 0.2841 -179.9618 -0.4512 179.7991 -83.4699 90.8272 38.0589 -147.644 156.6608 -29.0421 -77.336 101.3218 161.5562 -19.786 42.3463 -138.9959 -116.8666 65.6161 68.2915 -109.2258 4.7281 -177.3097 -177.7062 0.256 177.2841 -1.667 -0.3509 -179.302 178.5192 -1.4878 -0.184 179.8089 -178.6799 1.5734 0.0275 -179.7193 178.1955 -1.2922 0.1927 -179.2949 -0.0063 -179.6113 178.9361 -0.669 0.032 179.8698 -179.961 -0.1231 179.6518 -0.5724 -0.8626 178.9131 -179.7427 0.4831 -0.1383 -179.9126 0.3008 -179.9587 -179.5387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0335718485 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 5.355891 0.000000 4.774580 7.978006 0.000000 3.900137 6.652259 1.360770 0.000000 7.015706 8.773832 4.501722 4.817856 0.000000 3.367287 6.802481 2.705192 2.481941 3.767421 0.000000 3.055384 5.988286 2.202872 1.273730 4.473850 1.507045 0.000000 2.704041 4.509440 3.558266 2.328362 5.274299 2.561964 1.479952 0.000000 4.631410 7.053699 3.365246 3.260222 2.400361 1.505901 2.444515 3.217425 0.000000 1.729543 3.968527 4.597538 3.415409 6.384986 3.263758 2.518013 1.391896 4.138801 0.000000 3.982587 3.976526 4.220390 2.986522 5.294963 3.547732 2.484766 1.392110 3.689344 2.382844 0.000000 4.934417 6.395576 4.590216 4.201227 2.775525 2.525738 3.224046 3.402186 1.390157 4.162604 3.559394 0.000000 5.853471 8.226533 3.363152 3.706460 1.327661 2.524517 3.320787 4.316513 1.390553 5.390337 4.617360 2.375607 0.000000 2.679590 2.687296 5.876288 4.617566 7.326057 4.533069 3.794141 2.428419 5.193368 1.384694 2.773786 4.907582 6.471993 0.000000 4.495111 2.695528 5.579619 4.302372 6.384862 4.743232 3.769126 2.424259 4.837339 2.766382 1.384525 4.400428 5.834441 2.415702 0.000000 3.964451 1.727233 6.268809 4.955528 7.304808 5.126245 4.261274 2.782234 5.466137 2.379931 2.383728 4.989342 6.640838 1.385479 1.384728 0.000000 6.300415 7.086541 5.500888 5.228908 2.387826 3.787135 4.422510 4.571839 2.393676 5.409832 4.404605 1.384971 2.705367 6.004767 5.105219 5.849279 0.000000 7.183176 8.251287 5.416125 5.443977 1.328832 4.228154 4.894144 5.353705 2.723539 6.370530 5.179146 2.380215 2.273602 7.106625 6.046666 6.942743 1.385112 0.000000 5.843517 8.791971 1.416532 2.278032 5.441480 4.119530 3.433994 4.602436 4.686943 5.642205 5.074275 5.877197 4.470789 6.842560 6.372981 7.138927 6.666869 6.432676 0.000000 3.834213 7.802244 2.423275 2.710349 3.989087 1.089149 2.155975 3.453697 2.149229 4.090027 4.492676 3.385930 2.673158 5.426798 5.739399 6.110841 4.521691 4.713985 3.782480 0.000000 2.764033 6.494659 3.675621 3.291730 4.486338 1.089748 2.138353 2.698855 2.131524 2.929548 3.818691 2.684927 3.345760 4.119843 4.800804 4.903224 4.039153 4.733453 5.072702 1.752775 0.000000 4.841903 4.827277 3.939167 2.880671 4.709891 3.696322 2.676416 2.139244 3.543982 3.365395 1.081458 3.514343 4.178750 3.855210 2.132021 3.362364 4.125240 4.659148 4.666785 4.557042 4.221760 0.000000 4.346203 5.578066 5.066240 4.446618 3.858703 2.746854 3.301581 3.083000 2.152732 3.527311 3.309856 1.083260 3.369443 4.099632 3.911670 4.250508 2.146004 3.369239 6.386381 3.733862 2.522955 3.577951 0.000000 6.050812 8.901712 2.827284 3.553049 2.051824 2.732393 3.457158 4.703673 2.146283 5.784085 5.144148 3.365734 1.084253 6.982783 6.454565 7.250358 3.789189 3.239929 3.802932 2.467157 3.670229 4.684980 4.279400 0.000000 2.818530 2.838813 6.720601 5.502722 8.239169 5.275066 4.663641 3.405560 6.031500 2.147099 3.854590 5.723693 7.355414 1.080854 3.396589 2.151246 6.841031 7.998767 7.689200 6.101163 4.699995 4.936030 4.828818 7.850419 0.000000 5.575748 2.853172 6.256405 5.030395 6.697698 5.590095 4.626826 3.399929 5.474068 3.847088 2.142754 4.927944 6.331530 3.396748 1.080718 2.150636 5.378689 6.252478 6.938501 6.587034 5.729906 2.455533 4.533861 6.997113 4.292464 0.000000 6.819784 6.921859 6.489457 6.094008 3.354683 4.674722 5.229624 5.124885 3.384038 5.824480 4.799954 2.153203 3.785667 6.194230 5.229331 5.903434 1.081047 2.145074 7.647528 5.483491 4.770133 4.599372 2.490879 4.869036 6.972396 5.375967 0.000000 8.235601 8.934131 6.362445 6.422818 2.056340 5.310732 5.934750 6.335876 3.806662 7.360025 6.024606 3.368622 3.241649 8.012353 6.788952 7.735610 2.144999 1.083434 7.281239 5.769424 5.803542 5.433086 4.275288 4.102755 8.907132 6.857833 2.476298 0.000000 6.403432 8.669993 2.084114 2.581181 5.414164 4.618306 3.777895 4.749161 4.935818 5.918500 4.915780 5.989437 4.635255 6.998048 6.158104 7.082687 6.625530 6.330689 1.091734 4.476645 5.616086 4.328218 6.539824 4.093349 7.920401 6.568767 7.554650 7.088346 0.000000 6.585941 9.800248 2.011305 3.190848 5.505354 4.585441 4.207435 5.502856 5.057731 6.529778 6.019013 6.341600 4.599649 7.783867 7.352301 8.125087 7.047223 6.639415 1.087930 4.035126 5.557139 5.566291 6.956418 3.736139 8.612262 7.912236 8.078065 7.436493 1.773522 0.000000 5.700638 8.806789 2.085833 2.584544 6.440070 4.616259 3.767971 4.790814 5.425854 5.646031 5.360673 6.583286 5.395562 6.810217 6.569086 7.197061 7.490010 7.380199 1.091853 4.274043 5.439375 5.110964 6.957679 4.758602 7.571243 7.187585 8.440249 8.266654 1.779945 1.773613 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4076128 0.2037393 0.1668629 0 0 0 0 0 0 0 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 5.413335 0.000000 4.799248 8.073394 0.000000 3.922214 6.712842 1.400510 0.000000 7.164670 9.312529 4.347769 4.859716 0.000000 3.403624 6.871859 2.692469 2.486195 3.792968 0.000000 3.092578 6.037461 2.230338 1.280896 4.582701 1.516051 0.000000 2.743717 4.551138 3.602675 2.344085 5.551642 2.588121 1.487565 0.000000 4.776191 7.330834 3.232772 3.234413 2.417392 1.516128 2.481343 3.369396 0.000000 1.762824 4.005020 4.632870 3.427986 6.658097 3.292419 2.531178 1.399172 4.317350 0.000000 4.028981 4.015684 4.289820 3.020877 5.696670 3.578328 2.497412 1.399266 3.861499 2.394974 0.000000 5.213622 6.732932 4.406897 4.105507 2.796075 2.540545 3.211713 3.537437 1.396824 4.419056 3.648174 0.000000 5.938445 8.622725 3.242448 3.757203 1.340656 2.536528 3.421063 4.543657 1.396463 5.589570 4.948321 2.388680 0.000000 2.707469 2.718682 5.924496 4.639448 7.694134 4.570380 3.813370 2.441372 5.413870 1.390071 2.790186 5.225154 6.737587 0.000000 4.540873 2.727597 5.654635 4.340450 6.863928 4.780338 3.787243 2.435471 5.049131 2.778823 1.390902 4.577527 6.205434 2.430109 0.000000 3.998137 1.761505 6.328497 4.982095 7.757413 5.161271 4.276170 2.789651 5.695024 2.384534 2.391199 5.265940 6.975551 1.390648 1.389798 0.000000 6.601755 7.597437 5.288543 5.148464 2.404753 3.807167 4.441982 4.773665 2.403741 5.727199 4.610936 1.390887 2.720233 6.424140 5.433146 6.268783 0.000000 7.421584 8.838602 5.219981 5.425439 1.341413 4.254130 4.966705 5.617635 2.738990 6.689530 5.526719 2.393650 2.291114 7.536016 6.506866 7.429107 1.391820 0.000000 5.869900 8.910256 1.435030 2.319705 5.272355 4.125139 3.473408 4.661889 4.569162 5.689142 5.168583 5.686670 4.360223 6.905086 6.475509 7.220482 6.428371 6.207744 0.000000 3.727280 7.811934 2.430865 2.708826 3.984609 1.090360 2.145229 3.433451 2.154143 4.027412 4.514061 3.414874 2.650131 5.376804 5.753315 6.088675 4.546883 4.727791 3.800783 0.000000 2.856828 6.480556 3.702796 3.309920 4.490155 1.090163 2.137074 2.671566 2.141047 2.933295 3.759666 2.729983 3.331284 4.110823 4.741062 4.859691 4.077192 4.755011 5.119798 1.768616 0.000000 4.884834 4.871075 4.013702 2.917827 5.114394 3.714839 2.680985 2.142173 3.665318 3.375792 1.082720 3.460918 4.524920 3.872840 2.143775 3.374560 4.192375 4.942951 4.774483 4.604010 4.145180 0.000000 4.692323 5.788180 4.882195 4.295329 3.880548 2.753639 3.222259 3.102960 2.155892 3.757641 3.179127 1.084476 3.380582 4.375470 3.877199 4.400702 2.156887 3.385853 6.190233 3.771986 2.593164 3.271697 0.000000 6.034949 9.247690 2.792498 3.671321 2.065593 2.737563 3.580330 4.915569 2.149940 5.921643 5.488691 3.377371 1.084824 7.178775 6.818728 7.540835 3.804778 3.260138 3.787967 2.417302 3.633929 5.092111 4.287322 0.000000 2.837801 2.864499 6.761476 5.520635 8.591941 5.313079 4.683693 3.419399 6.254958 2.153900 3.871501 6.081561 7.598143 1.081378 3.411178 2.158571 7.301197 8.440600 7.740738 6.034329 4.710834 4.954179 5.187413 8.002848 0.000000 5.622703 2.873123 6.346017 5.079255 7.237509 5.631202 4.649953 3.414913 5.687015 3.860729 2.153475 5.067577 6.746968 3.409300 1.081912 2.154265 5.693080 6.751091 7.062080 6.622667 5.661583 2.476999 4.422054 7.425450 4.304277 0.000000 7.181511 7.475796 6.262272 5.986057 3.372530 4.696769 5.229454 5.306111 3.396396 6.168698 4.945637 2.160442 3.802827 6.659127 5.523218 6.344472 1.083340 2.150837 7.381225 5.517761 4.821130 4.562126 2.505587 4.886998 7.506943 5.633033 0.000000 8.491026 9.606223 6.158435 6.407203 2.067315 5.338331 6.013013 6.618244 3.823682 7.705570 6.404423 3.383457 3.260746 8.487669 7.305569 8.282913 2.153692 1.084997 7.035380 5.783648 5.825740 5.747720 4.294386 4.126137 9.400100 7.430265 2.483674 0.000000 6.421699 8.781701 2.088839 2.592384 5.324138 4.615755 3.794428 4.791388 4.829328 5.951728 4.997755 5.765150 4.603948 7.050161 6.252446 7.155746 6.364662 6.132559 1.093104 4.504932 5.631767 4.428468 6.273714 4.208509 7.962372 6.688837 7.241698 6.873808 0.000000 6.604949 9.911343 2.018040 3.230756 5.204101 4.578378 4.240913 5.554910 4.886082 6.570019 6.103901 6.099538 4.387259 7.839048 7.446125 8.198622 6.726064 6.297528 1.090062 4.061582 5.598598 5.663436 6.734035 3.615516 8.656893 8.027785 7.732246 7.058324 1.787126 0.000000 5.692605 8.909647 2.089907 2.607253 6.274906 4.597551 3.787845 4.831208 5.310770 5.669122 5.443566 6.424432 5.270342 6.850294 6.661328 7.262873 7.292262 7.183986 1.093227 4.228923 5.476789 5.211582 6.799253 4.683552 7.597261 7.304546 8.224985 8.052362 1.792923 1.787281 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4303431 0.1867971 0.1572424 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. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1589.1459513320 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 -0.0331606751 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 1589.0473285741 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 -0.0331876638 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 1588.5373878973 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 -0.0332767014 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 1588.2434539289 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 -0.0332092215 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 1588.3923190820 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 -0.0332224067 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 1587.9788763124 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 -0.0332213048 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 1587.2512724566 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 -0.0332062849 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 1587.0131833635 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 -0.0331935911 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 1586.5182227534 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 -0.0331715346 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 1585.7920100018 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 -0.0331500670 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 1585.4324630503 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 -0.0331419119 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 1585.6667201373 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 -0.0331535500 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 1585.6292193363 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 -0.0331522137 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 -1645.63692800645 -1645.82090295758 -0.183974951126 -1646.03459404323 -0.213691085654 -1646.04751365016 -0.012919606925 -1646.05470264482 -0.007188994658 -1646.05522010392 -0.000517459101 -1646.05525520249 -0.000035098574 -1646.05525895547 -0.000003752979 -1646.05525929294 -0.000000337469 -1646.05525931273 -0.000000019783 -1646.05525931631 -0.000000003582 -1646.05525931640 -0.000000000097 -1646.05525931659 -0.000000000188 -1646.05525931673 -0.000000000136 -1646.05525931649 0.000000000242 -1646.05525932 15 1.641323530788e+03 -7.087532357666e+03 2.194376169735e+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. 5.37243915e-01 3.00122089e-01 1.84225792e-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 0.003387054 -0.007378037 -0.013310052 -0.014735597 -0.002024583 0.004402452 0.015173265 0.008177725 -0.009551701 -0.010080766 -0.009285836 0.011136620 0.010798077 0.006129927 0.003507706 0.001971756 -0.000504480 -0.005990179 -0.008655423 0.002380335 -0.004648442 0.001730987 -0.000466888 0.000909212 -0.000245439 -0.000241581 -0.001580808 -0.002762438 0.003030053 0.005042348 0.001981457 0.002741740 0.004042422 -0.005480094 -0.001155044 -0.001708030 0.005761731 -0.007680473 -0.003255274 -0.003316675 -0.002649925 -0.002938988 -0.000285737 0.002325742 0.004355333 0.007411809 0.001084904 -0.002326455 -0.003883353 0.001686123 0.000304225 -0.005722307 0.008192465 0.003290668 0.010785538 -0.004645776 0.006742860 0.001420767 -0.000777344 0.001701157 -0.001165207 -0.000201381 0.000910594 0.001186795 0.000599036 -0.000137978 -0.000380449 -0.001363932 0.000012330 0.000426779 -0.001318229 -0.000163312 -0.000367672 -0.000417793 -0.000288206 -0.000901807 0.000145562 0.000770139 -0.001297964 0.000888945 0.000220696 -0.000036728 0.001385830 0.000476617 -0.001995222 0.001517561 0.001001608 0.001022239 0.001247436 -0.001463205 -0.001745372 -0.001422081 -0.001464357 0.015173265 0.004830770 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.05863731211 -1646.05865084270 -0.000013530598 -1646.05865082584 0.000000016867 -1646.05865104098 -0.000000215141 -1646.05865104803 -0.000000007055 -1646.05865104956 -0.000000001530 -1646.05865104965 -0.000000000085 -1646.05865104966 -0.000000000015 -1646.05865104973 -0.000000000063 -1646.05865104970 0.000000000030 -1646.05865105 10 1.640794460779e+03 -7.046770342024e+03 2.174313653478e+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) PT80270.200S Mon Nov 22 05:16:02 2021 6.30253227e-01 5.34479375e-01 -1.05964199e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.058651 4.825E-9 7.863E-6 -1.1016071,-3.7375167,4.8391238,-13.0814468,2.1659405,3.2492741 C01 [X(C14H12Cl2N2O1)] -0.8016431 0.0791088 0.1846881 0.000000360 -0.000007881 -0.000008287 -0.000008259 0.000001686 0.000018984 -0.000016167 0.000001887 -0.000004380 0.000008079 0.000000472 -0.000015629 -0.000010784 -0.000007030 -0.000010344 -0.000009815 -0.000001216 -0.000004671 0.000004114 -0.000000533 0.000013082 -0.000007317 -0.000006192 -0.000005211 0.000001683 -0.000011976 -0.000006274 0.000002111 0.000009653 0.000017046 0.000005201 0.000006704 0.000012508 -0.000004376 0.000000351 -0.000004741 0.000012655 0.000014763 0.000005177 -0.000011086 -0.000004528 0.000006973 0.000003239 0.000002107 0.000010930 0.000004681 0.000001114 0.000009831 -0.000009566 0.000001022 0.000001999 0.000017577 0.000004565 -0.000008334 0.000020477 -0.000007854 0.000006562 -0.000005182 -0.000002875 -0.000011113 -0.000002607 -0.000005678 -0.000003894 0.000004272 0.000002140 0.000003065 -0.000004748 0.000004767 0.000003668 -0.000002913 -0.000006253 -0.000012568 -0.000002416 -0.000000390 0.000011538 0.000005906 0.000003300 0.000009533 -0.000001214 0.000000039 -0.000000872 0.000000807 0.000003058 -0.000003419 0.000003526 0.000004732 -0.000009171 0.000002646 0.000000028 -0.000011939 -0.000000883 0.000000018 -0.000010050 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-CIBELES2-318 PAULAPLA Optimization pyrifenox_E CONF41 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 CONF41 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/CONF41/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 1.7628 1.7615 1.4005 1.435 1.2809 1.3407 1.3414 1.5161 1.5161 1.0904 1.0902 1.4876 1.3992 1.3993 1.3968 1.3965 1.3901 1.3909 1.0827 1.3909 1.0845 1.0848 1.3906 1.0814 1.3898 1.0819 1.3918 1.0833 1.085 1.0931 1.0901 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 31 109.7806 112.4877 117.3504 109.8372 109.7046 109.0745 110.4063 109.3811 108.4066 125.2598 115.5098 119.0059 122.4951 119.7583 117.7021 121.366 121.0683 117.5527 119.9498 117.8639 122.1562 121.5889 118.7773 119.6255 119.1432 120.1277 120.7291 124.0462 116.3811 119.5723 118.0795 120.7604 121.158 118.6167 120.6058 120.7762 118.7225 119.4235 121.8536 118.6753 121.1598 120.1647 123.2308 116.4641 120.3047 110.7022 105.2886 110.7817 109.8884 110.1817 109.8934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -178.1869 -60.4102 -179.1164 62.1302 -1.1586 -175.6328 0.2841 -179.9618 -0.4512 179.7991 -83.4699 90.8272 38.0589 -147.644 156.6608 -29.0421 -77.336 101.3218 161.5562 -19.786 42.3463 -138.9959 -116.8666 65.6161 68.2915 -109.2258 4.7281 -177.3097 -177.7062 0.256 177.2841 -1.667 -0.3509 -179.302 178.5192 -1.4878 -0.184 179.8089 -178.6799 1.5734 0.0275 -179.7193 178.1955 -1.2922 0.1927 -179.2949 -0.0063 -179.6113 178.9361 -0.669 0.032 179.8698 -179.961 -0.1231 179.6518 -0.5724 -0.8626 178.9131 -179.7427 0.4831 -0.1383 -179.9126 0.3008 -179.9587 -179.5387 0.2018 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00098 0.00438 0.00475 0.00719 0.01311 0.01503 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 0.03399 0.03510 0.03841 0.04908 0.05681 0.05999 0.08151 0.08296 0.08351 0.10819 0.11193 0.11616 0.11934 0.12198 0.12507 0.12802 0.13017 0.13281 0.15232 0.15387 0.17588 0.17629 0.17794 0.18122 0.18432 0.18607 0.18809 0.19421 0.19462 0.19892 0.20639 0.22707 0.22756 0.24054 0.24926 0.25359 0.27895 0.28648 0.29621 0.31454 0.32571 0.33191 0.33333 0.33929 0.34183 0.34565 0.34895 0.35384 0.35501 0.35801 0.35972 0.36148 0.36325 0.36460 0.37481 0.41702 0.41797 0.43070 0.43728 0.46206 0.46668 0.47158 0.47940 0.48881 0.50511 0.53425 0.85544 Angle between quadratic step and forces= 75.50 degrees. 1 2 0.00042709 0.00000011 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 3.33125 3.32876 2.64658 2.71181 2.42054 2.53347 2.53490 2.86492 2.86507 2.06048 2.06011 2.81109 2.64405 2.64423 2.63962 2.63893 2.62685 2.62842 2.04605 2.62839 2.04936 2.05002 2.62794 2.04351 2.62634 2.04452 2.63016 2.04722 2.05035 2.06567 2.05992 2.06590 1.91603 1.96328 2.04815 1.91702 1.91471 1.90371 1.92695 1.90906 1.89205 2.18620 2.01603 2.07704 2.13794 2.09018 2.05429 2.11824 2.11304 2.05168 2.09352 2.05711 2.13203 2.12213 2.07306 2.08786 2.07944 2.09662 2.10712 2.16501 2.03123 2.08693 2.06088 2.10767 2.11461 2.07025 2.10497 2.10794 2.07210 2.08433 2.12675 2.07128 2.11464 2.09727 2.15078 2.03268 2.09971 1.93212 1.83763 1.93351 1.91792 1.92303 1.91800 -3.10995 -1.05436 -3.12617 1.08438 -0.02022 -3.06537 0.00496 -3.14093 -0.00787 3.13809 -1.45683 1.58523 0.66425 -2.57687 2.73425 -0.50688 -1.34977 1.76840 2.81969 -0.34533 0.73908 -2.42594 -2.03971 1.14522 1.19191 -1.90635 0.08252 -3.09464 -3.10156 0.00447 3.09419 -0.02910 -0.00612 -3.12941 3.11575 -0.02597 -0.00321 3.13826 -3.11855 0.02746 0.00048 -3.13669 3.11010 -0.02255 0.00336 -3.12929 -0.00011 -3.13481 3.12302 -0.01168 0.00056 3.13932 -3.14091 -0.00215 3.13552 -0.00999 -0.01506 3.12262 -3.13710 0.00843 -0.00241 -3.14007 0.00525 -3.14087 -3.13354 0.00352 0.00002 0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00004 -0.00004 -0.00006 0.00006 0.00011 0.00007 0.00012 0.00002 0.00007 -0.00056 -0.00064 -0.00058 -0.00065 -0.00055 -0.00062 0.00006 0.00006 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00012 -0.00009 -0.00005 -0.00002 0.00010 0.00015 0.00003 0.00008 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00002 -0.00000 0.00002 0.00004 0.00004 0.00006 3.33133 3.32881 2.64654 2.71189 2.42054 2.53345 2.53490 2.86496 2.86508 2.06050 2.06011 2.81112 2.64404 2.64425 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 2.06566 2.05992 2.06589 1.91607 1.96331 2.04818 1.91697 1.91473 1.90372 1.92697 1.90911 1.89199 2.18620 2.01606 2.07702 2.13795 2.09018 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 2.10767 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 1.93208 1.83761 1.93347 1.91793 1.92309 1.91802 -3.11037 -1.05479 -3.12659 1.08397 -0.02020 -3.06540 0.00497 -3.14096 -0.00791 3.13802 -1.45676 1.58534 0.66433 -2.57675 2.73427 -0.50681 -1.35033 1.76776 2.81911 -0.34598 0.73853 -2.42656 -2.03964 1.14528 1.19193 -1.90633 0.08251 -3.09465 -3.10157 0.00446 3.09420 -0.02910 -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 0.00358 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.002054 0.000427 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.206367e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1585.6292193363 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 -0.0331522137 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.413335 0.000000 4.799248 8.073394 0.000000 3.922214 6.712842 1.400510 0.000000 7.164670 9.312529 4.347769 4.859716 0.000000 3.403624 6.871859 2.692469 2.486195 3.792968 0.000000 3.092578 6.037461 2.230338 1.280896 4.582701 1.516051 0.000000 2.743717 4.551138 3.602675 2.344085 5.551642 2.588121 1.487565 0.000000 4.776191 7.330834 3.232772 3.234413 2.417392 1.516128 2.481343 3.369396 0.000000 1.762824 4.005020 4.632870 3.427986 6.658097 3.292419 2.531178 1.399172 4.317350 0.000000 4.028981 4.015684 4.289820 3.020877 5.696670 3.578328 2.497412 1.399266 3.861499 2.394974 0.000000 5.213622 6.732932 4.406897 4.105507 2.796075 2.540545 3.211713 3.537437 1.396824 4.419056 3.648174 0.000000 5.938445 8.622725 3.242448 3.757203 1.340656 2.536528 3.421063 4.543657 1.396463 5.589570 4.948321 2.388680 0.000000 2.707469 2.718682 5.924496 4.639448 7.694134 4.570380 3.813370 2.441372 5.413870 1.390071 2.790186 5.225154 6.737587 0.000000 4.540873 2.727597 5.654635 4.340450 6.863928 4.780338 3.787243 2.435471 5.049131 2.778823 1.390902 4.577527 6.205434 2.430109 0.000000 3.998137 1.761505 6.328497 4.982095 7.757413 5.161271 4.276170 2.789651 5.695024 2.384534 2.391199 5.265940 6.975551 1.390648 1.389798 0.000000 6.601755 7.597437 5.288543 5.148464 2.404753 3.807167 4.441982 4.773665 2.403741 5.727199 4.610936 1.390887 2.720233 6.424140 5.433146 6.268783 0.000000 7.421584 8.838602 5.219981 5.425439 1.341413 4.254130 4.966705 5.617635 2.738990 6.689530 5.526719 2.393650 2.291114 7.536016 6.506866 7.429107 1.391820 0.000000 5.869900 8.910256 1.435030 2.319705 5.272355 4.125139 3.473408 4.661889 4.569162 5.689142 5.168583 5.686670 4.360223 6.905086 6.475509 7.220482 6.428371 6.207744 0.000000 3.727280 7.811934 2.430865 2.708826 3.984609 1.090360 2.145229 3.433451 2.154143 4.027412 4.514061 3.414874 2.650131 5.376804 5.753315 6.088675 4.546883 4.727791 3.800783 0.000000 2.856828 6.480556 3.702796 3.309920 4.490155 1.090163 2.137074 2.671566 2.141047 2.933295 3.759666 2.729983 3.331284 4.110823 4.741062 4.859691 4.077192 4.755011 5.119798 1.768616 0.000000 4.884834 4.871075 4.013702 2.917827 5.114394 3.714839 2.680985 2.142173 3.665318 3.375792 1.082720 3.460918 4.524920 3.872840 2.143775 3.374560 4.192375 4.942951 4.774483 4.604010 4.145180 0.000000 4.692323 5.788180 4.882195 4.295329 3.880548 2.753639 3.222259 3.102960 2.155892 3.757641 3.179127 1.084476 3.380582 4.375470 3.877199 4.400702 2.156887 3.385853 6.190233 3.771986 2.593164 3.271697 0.000000 6.034949 9.247690 2.792498 3.671321 2.065593 2.737563 3.580330 4.915569 2.149940 5.921643 5.488691 3.377371 1.084824 7.178775 6.818728 7.540835 3.804778 3.260138 3.787967 2.417302 3.633929 5.092111 4.287322 0.000000 2.837801 2.864499 6.761476 5.520635 8.591941 5.313079 4.683693 3.419399 6.254958 2.153900 3.871501 6.081561 7.598143 1.081378 3.411178 2.158571 7.301197 8.440600 7.740738 6.034329 4.710834 4.954179 5.187413 8.002848 0.000000 5.622703 2.873123 6.346017 5.079255 7.237509 5.631202 4.649953 3.414913 5.687015 3.860729 2.153475 5.067577 6.746968 3.409300 1.081912 2.154265 5.693080 6.751091 7.062080 6.622667 5.661583 2.476999 4.422054 7.425450 4.304277 0.000000 7.181511 7.475796 6.262272 5.986057 3.372530 4.696769 5.229454 5.306111 3.396396 6.168698 4.945637 2.160442 3.802827 6.659127 5.523218 6.344472 1.083340 2.150837 7.381225 5.517761 4.821130 4.562126 2.505587 4.886998 7.506943 5.633033 0.000000 8.491026 9.606223 6.158435 6.407203 2.067315 5.338331 6.013013 6.618244 3.823682 7.705570 6.404423 3.383457 3.260746 8.487669 7.305569 8.282913 2.153692 1.084997 7.035380 5.783648 5.825740 5.747720 4.294386 4.126137 9.400100 7.430265 2.483674 0.000000 6.421699 8.781701 2.088839 2.592384 5.324138 4.615755 3.794428 4.791388 4.829328 5.951728 4.997755 5.765150 4.603948 7.050161 6.252446 7.155746 6.364662 6.132559 1.093104 4.504932 5.631767 4.428468 6.273714 4.208509 7.962372 6.688837 7.241698 6.873808 0.000000 6.604949 9.911343 2.018040 3.230756 5.204101 4.578378 4.240913 5.554910 4.886082 6.570019 6.103901 6.099538 4.387259 7.839048 7.446125 8.198622 6.726064 6.297528 1.090062 4.061582 5.598598 5.663436 6.734035 3.615516 8.656893 8.027785 7.732246 7.058324 1.787126 0.000000 5.692605 8.909647 2.089907 2.607253 6.274906 4.597551 3.787845 4.831208 5.310770 5.669122 5.443566 6.424432 5.270342 6.850294 6.661328 7.262873 7.292262 7.183986 1.093227 4.228923 5.476789 5.211582 6.799253 4.683552 7.597261 7.304546 8.224985 8.052362 1.792923 1.787281 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4303431 0.1867971 0.1572424 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 -1646.05865104974 -1646.05865104974 -0.000000000005 -1646.05865105 2 1.640794460720e+03 -7.046770343299e+03 2.174313654811e+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 8.99D-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 3.61D-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= 2.68D-11 3.49D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 3.75D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 603 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.972 38.207 300.933 24.971 -29.641 242.257 368.111 40.444 319.872 29.700 -39.054 264.826 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT51248.200S Mon Nov 22 05:53:55 2021 6.30253167e-01 5.34479316e-01 -1.05963590e-02 3.50972074e+02 3.82067858e+01 3.00932801e+02 2.49707852e+01 -2.96410606e+01 2.42256851e+02 -7.7310 -2.0759 0.0011 0.0018 0.0022 5.8092 13.8366 34.3723 37.6506 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 13.2476 34.3601 37.5744 46.1278 70.8367 93.0348 112.0413 145.6435 170.3413 175.2987 192.6019 198.2794 239.9209 295.4298 309.6290 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0.000012656 0.000014763 0.000005179 -0.000011085 -0.000004528 0.000006971 0.000003238 0.000002107 0.000010931 0.000004680 0.000001114 0.000009833 -0.000009566 0.000001023 0.000002001 0.000017578 0.000004565 -0.000008333 0.000020476 -0.000007854 0.000006563 -0.000005182 -0.000002875 -0.000011113 -0.000002607 -0.000005678 -0.000003893 0.000004273 0.000002141 0.000003065 -0.000004750 0.000004767 0.000003668 -0.000002915 -0.000006252 -0.000012567 -0.000002417 -0.000000390 0.000011537 0.000005906 0.000003300 0.000009533 -0.000001214 0.000000040 -0.000000872 0.000000806 0.000003058 -0.000003419 0.000003526 0.000004732 -0.000009171 0.000002646 0.000000028 -0.000011939 -0.000000883 0.000000018 -0.000010050 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 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/CONF41/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 CONF41 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 1585.6292193363 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 -0.0331522137 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.413335 0.000000 4.799248 8.073394 0.000000 3.922214 6.712842 1.400510 0.000000 7.164670 9.312529 4.347769 4.859716 0.000000 3.403624 6.871859 2.692469 2.486195 3.792968 0.000000 3.092578 6.037461 2.230338 1.280896 4.582701 1.516051 0.000000 2.743717 4.551138 3.602675 2.344085 5.551642 2.588121 1.487565 0.000000 4.776191 7.330834 3.232772 3.234413 2.417392 1.516128 2.481343 3.369396 0.000000 1.762824 4.005020 4.632870 3.427986 6.658097 3.292419 2.531178 1.399172 4.317350 0.000000 4.028981 4.015684 4.289820 3.020877 5.696670 3.578328 2.497412 1.399266 3.861499 2.394974 0.000000 5.213622 6.732932 4.406897 4.105507 2.796075 2.540545 3.211713 3.537437 1.396824 4.419056 3.648174 0.000000 5.938445 8.622725 3.242448 3.757203 1.340656 2.536528 3.421063 4.543657 1.396463 5.589570 4.948321 2.388680 0.000000 2.707469 2.718682 5.924496 4.639448 7.694134 4.570380 3.813370 2.441372 5.413870 1.390071 2.790186 5.225154 6.737587 0.000000 4.540873 2.727597 5.654635 4.340450 6.863928 4.780338 3.787243 2.435471 5.049131 2.778823 1.390902 4.577527 6.205434 2.430109 0.000000 3.998137 1.761505 6.328497 4.982095 7.757413 5.161271 4.276170 2.789651 5.695024 2.384534 2.391199 5.265940 6.975551 1.390648 1.389798 0.000000 6.601755 7.597437 5.288543 5.148464 2.404753 3.807167 4.441982 4.773665 2.403741 5.727199 4.610936 1.390887 2.720233 6.424140 5.433146 6.268783 0.000000 7.421584 8.838602 5.219981 5.425439 1.341413 4.254130 4.966705 5.617635 2.738990 6.689530 5.526719 2.393650 2.291114 7.536016 6.506866 7.429107 1.391820 0.000000 5.869900 8.910256 1.435030 2.319705 5.272355 4.125139 3.473408 4.661889 4.569162 5.689142 5.168583 5.686670 4.360223 6.905086 6.475509 7.220482 6.428371 6.207744 0.000000 3.727280 7.811934 2.430865 2.708826 3.984609 1.090360 2.145229 3.433451 2.154143 4.027412 4.514061 3.414874 2.650131 5.376804 5.753315 6.088675 4.546883 4.727791 3.800783 0.000000 2.856828 6.480556 3.702796 3.309920 4.490155 1.090163 2.137074 2.671566 2.141047 2.933295 3.759666 2.729983 3.331284 4.110823 4.741062 4.859691 4.077192 4.755011 5.119798 1.768616 0.000000 4.884834 4.871075 4.013702 2.917827 5.114394 3.714839 2.680985 2.142173 3.665318 3.375792 1.082720 3.460918 4.524920 3.872840 2.143775 3.374560 4.192375 4.942951 4.774483 4.604010 4.145180 0.000000 4.692323 5.788180 4.882195 4.295329 3.880548 2.753639 3.222259 3.102960 2.155892 3.757641 3.179127 1.084476 3.380582 4.375470 3.877199 4.400702 2.156887 3.385853 6.190233 3.771986 2.593164 3.271697 0.000000 6.034949 9.247690 2.792498 3.671321 2.065593 2.737563 3.580330 4.915569 2.149940 5.921643 5.488691 3.377371 1.084824 7.178775 6.818728 7.540835 3.804778 3.260138 3.787967 2.417302 3.633929 5.092111 4.287322 0.000000 2.837801 2.864499 6.761476 5.520635 8.591941 5.313079 4.683693 3.419399 6.254958 2.153900 3.871501 6.081561 7.598143 1.081378 3.411178 2.158571 7.301197 8.440600 7.740738 6.034329 4.710834 4.954179 5.187413 8.002848 0.000000 5.622703 2.873123 6.346017 5.079255 7.237509 5.631202 4.649953 3.414913 5.687015 3.860729 2.153475 5.067577 6.746968 3.409300 1.081912 2.154265 5.693080 6.751091 7.062080 6.622667 5.661583 2.476999 4.422054 7.425450 4.304277 0.000000 7.181511 7.475796 6.262272 5.986057 3.372530 4.696769 5.229454 5.306111 3.396396 6.168698 4.945637 2.160442 3.802827 6.659127 5.523218 6.344472 1.083340 2.150837 7.381225 5.517761 4.821130 4.562126 2.505587 4.886998 7.506943 5.633033 0.000000 8.491026 9.606223 6.158435 6.407203 2.067315 5.338331 6.013013 6.618244 3.823682 7.705570 6.404423 3.383457 3.260746 8.487669 7.305569 8.282913 2.153692 1.084997 7.035380 5.783648 5.825740 5.747720 4.294386 4.126137 9.400100 7.430265 2.483674 0.000000 6.421699 8.781701 2.088839 2.592384 5.324138 4.615755 3.794428 4.791388 4.829328 5.951728 4.997755 5.765150 4.603948 7.050161 6.252446 7.155746 6.364662 6.132559 1.093104 4.504932 5.631767 4.428468 6.273714 4.208509 7.962372 6.688837 7.241698 6.873808 0.000000 6.604949 9.911343 2.018040 3.230756 5.204101 4.578378 4.240913 5.554910 4.886082 6.570019 6.103901 6.099538 4.387259 7.839048 7.446125 8.198622 6.726064 6.297528 1.090062 4.061582 5.598598 5.663436 6.734035 3.615516 8.656893 8.027785 7.732246 7.058324 1.787126 0.000000 5.692605 8.909647 2.089907 2.607253 6.274906 4.597551 3.787845 4.831208 5.310770 5.669122 5.443566 6.424432 5.270342 6.850294 6.661328 7.262873 7.292262 7.183986 1.093227 4.228923 5.476789 5.211582 6.799253 4.683552 7.597261 7.304546 8.224985 8.052362 1.792923 1.787281 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4303431 0.1867971 0.1572424 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 -1646.05865104966 -1646.05865104975 -0.000000000085 -1646.05865105 2 1.640794460733e+03 -7.046770343429e+03 2.174313654928e+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. PT1133.100S Mon Nov 22 05:54:52 2021 GINC-CIBELES2-318 PAULAPLA 22-Nov-2021 0 Wavefunction pyrifenox_E CONF41 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.058651 RMSD=1.521e-10 Dipole=-0.801643,0.0791088,0.184688 Quadrupole=-1.1016067,-3.7375172,4.8391239,-13.0814465,2.1659402,3.2492739 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.4804730709 -2.3537554107 -2.0940584482 0 -4.5742244109 -1.7310743546 1.3927252209 0 3.318307834 -0.5231928123 0.1974664778 0 2.0444107833 -0.9705086726 0.5696519784 0 2.7609560483 3.7650169617 -0.2538793679 0 1.3398205796 0.4274279469 -1.3617956849 0 1.1225754365 -0.5143814174 -0.1938019482 0 -0.2680971187 -0.8651782977 0.2009398223 0 1.4064757307 1.8578744796 -0.8637755174 0 -1.1044438318 -1.6447167709 -0.6056122912 0 -0.7976549366 -0.3660733725 1.3960997814 0 0.2511016366 2.560283921 -0.5132767348 0 2.6309549412 2.5120395976 -0.712687596 0 -2.4206596552 -1.9227377359 -0.2555026057 0 -2.1109201327 -0.6238842051 1.7748844477 0 -2.905771531 -1.3970820053 0.9370801249 0 0.3683150767 3.8601168038 -0.0323808459 0 1.6383662981 4.4177359204 0.0824816992 0 4.30754124 -1.1006206772 1.0619354841 0 2.2610978238 0.1624217422 -1.8813183801 0 0.5092014193 0.3259625564 -2.0605318911 0 -0.1692315238 0.2487760431 2.0280235602 0 -0.7222393499 2.0934192379 -0.6168725446 0 3.5486804851 1.9987154474 -0.9793735055 0 -3.043831964 -2.5374119099 -0.890490324 0 -2.5059558419 -0.224717703 2.6996254735 0 -0.5060910608 4.4353918833 0.2470791129 0 1.7604768774 5.4293763014 0.4551636893 0 4.1302712085 -0.8096839345 2.1005923185 0 5.2598341234 -0.6946782313 0.7204903125 0 4.3136018786 -2.1900585228 0.9711984438 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/CONF41/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 CONF41 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 1585.6292193363 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 -0.0331522137 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.413335 0.000000 4.799248 8.073394 0.000000 3.922214 6.712842 1.400510 0.000000 7.164670 9.312529 4.347769 4.859716 0.000000 3.403624 6.871859 2.692469 2.486195 3.792968 0.000000 3.092578 6.037461 2.230338 1.280896 4.582701 1.516051 0.000000 2.743717 4.551138 3.602675 2.344085 5.551642 2.588121 1.487565 0.000000 4.776191 7.330834 3.232772 3.234413 2.417392 1.516128 2.481343 3.369396 0.000000 1.762824 4.005020 4.632870 3.427986 6.658097 3.292419 2.531178 1.399172 4.317350 0.000000 4.028981 4.015684 4.289820 3.020877 5.696670 3.578328 2.497412 1.399266 3.861499 2.394974 0.000000 5.213622 6.732932 4.406897 4.105507 2.796075 2.540545 3.211713 3.537437 1.396824 4.419056 3.648174 0.000000 5.938445 8.622725 3.242448 3.757203 1.340656 2.536528 3.421063 4.543657 1.396463 5.589570 4.948321 2.388680 0.000000 2.707469 2.718682 5.924496 4.639448 7.694134 4.570380 3.813370 2.441372 5.413870 1.390071 2.790186 5.225154 6.737587 0.000000 4.540873 2.727597 5.654635 4.340450 6.863928 4.780338 3.787243 2.435471 5.049131 2.778823 1.390902 4.577527 6.205434 2.430109 0.000000 3.998137 1.761505 6.328497 4.982095 7.757413 5.161271 4.276170 2.789651 5.695024 2.384534 2.391199 5.265940 6.975551 1.390648 1.389798 0.000000 6.601755 7.597437 5.288543 5.148464 2.404753 3.807167 4.441982 4.773665 2.403741 5.727199 4.610936 1.390887 2.720233 6.424140 5.433146 6.268783 0.000000 7.421584 8.838602 5.219981 5.425439 1.341413 4.254130 4.966705 5.617635 2.738990 6.689530 5.526719 2.393650 2.291114 7.536016 6.506866 7.429107 1.391820 0.000000 5.869900 8.910256 1.435030 2.319705 5.272355 4.125139 3.473408 4.661889 4.569162 5.689142 5.168583 5.686670 4.360223 6.905086 6.475509 7.220482 6.428371 6.207744 0.000000 3.727280 7.811934 2.430865 2.708826 3.984609 1.090360 2.145229 3.433451 2.154143 4.027412 4.514061 3.414874 2.650131 5.376804 5.753315 6.088675 4.546883 4.727791 3.800783 0.000000 2.856828 6.480556 3.702796 3.309920 4.490155 1.090163 2.137074 2.671566 2.141047 2.933295 3.759666 2.729983 3.331284 4.110823 4.741062 4.859691 4.077192 4.755011 5.119798 1.768616 0.000000 4.884834 4.871075 4.013702 2.917827 5.114394 3.714839 2.680985 2.142173 3.665318 3.375792 1.082720 3.460918 4.524920 3.872840 2.143775 3.374560 4.192375 4.942951 4.774483 4.604010 4.145180 0.000000 4.692323 5.788180 4.882195 4.295329 3.880548 2.753639 3.222259 3.102960 2.155892 3.757641 3.179127 1.084476 3.380582 4.375470 3.877199 4.400702 2.156887 3.385853 6.190233 3.771986 2.593164 3.271697 0.000000 6.034949 9.247690 2.792498 3.671321 2.065593 2.737563 3.580330 4.915569 2.149940 5.921643 5.488691 3.377371 1.084824 7.178775 6.818728 7.540835 3.804778 3.260138 3.787967 2.417302 3.633929 5.092111 4.287322 0.000000 2.837801 2.864499 6.761476 5.520635 8.591941 5.313079 4.683693 3.419399 6.254958 2.153900 3.871501 6.081561 7.598143 1.081378 3.411178 2.158571 7.301197 8.440600 7.740738 6.034329 4.710834 4.954179 5.187413 8.002848 0.000000 5.622703 2.873123 6.346017 5.079255 7.237509 5.631202 4.649953 3.414913 5.687015 3.860729 2.153475 5.067577 6.746968 3.409300 1.081912 2.154265 5.693080 6.751091 7.062080 6.622667 5.661583 2.476999 4.422054 7.425450 4.304277 0.000000 7.181511 7.475796 6.262272 5.986057 3.372530 4.696769 5.229454 5.306111 3.396396 6.168698 4.945637 2.160442 3.802827 6.659127 5.523218 6.344472 1.083340 2.150837 7.381225 5.517761 4.821130 4.562126 2.505587 4.886998 7.506943 5.633033 0.000000 8.491026 9.606223 6.158435 6.407203 2.067315 5.338331 6.013013 6.618244 3.823682 7.705570 6.404423 3.383457 3.260746 8.487669 7.305569 8.282913 2.153692 1.084997 7.035380 5.783648 5.825740 5.747720 4.294386 4.126137 9.400100 7.430265 2.483674 0.000000 6.421699 8.781701 2.088839 2.592384 5.324138 4.615755 3.794428 4.791388 4.829328 5.951728 4.997755 5.765150 4.603948 7.050161 6.252446 7.155746 6.364662 6.132559 1.093104 4.504932 5.631767 4.428468 6.273714 4.208509 7.962372 6.688837 7.241698 6.873808 0.000000 6.604949 9.911343 2.018040 3.230756 5.204101 4.578378 4.240913 5.554910 4.886082 6.570019 6.103901 6.099538 4.387259 7.839048 7.446125 8.198622 6.726064 6.297528 1.090062 4.061582 5.598598 5.663436 6.734035 3.615516 8.656893 8.027785 7.732246 7.058324 1.787126 0.000000 5.692605 8.909647 2.089907 2.607253 6.274906 4.597551 3.787845 4.831208 5.310770 5.669122 5.443566 6.424432 5.270342 6.850294 6.661328 7.262873 7.292262 7.183986 1.093227 4.228923 5.476789 5.211582 6.799253 4.683552 7.597261 7.304546 8.224985 8.052362 1.792923 1.787281 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4303431 0.1867971 0.1572424 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 -1646.05865104966 -1646.05865105 1 1.640794460751e+03 -7.046770343478e+03 2.174313654959e+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 4.8612 255.05 0.0158 0.000 72 77 -0.14760 73 78 -0.21302 74 77 0.22393 74 79 0.18331 76 77 0.28220 76 78 0.44762 76 79 -0.14130 -1645.88000522 2 Singlet-A 4.9004 253.01 0.0969 0.000 72 77 0.15100 73 77 -0.10570 75 77 0.26209 76 77 0.54167 76 78 -0.18427 76 79 0.17075 3 Singlet-A 4.9341 251.28 0.0306 0.000 72 77 0.11266 73 77 -0.18073 73 78 -0.31004 73 79 -0.20876 74 78 0.32378 76 77 -0.21962 76 79 0.33702 4 Singlet-A 5.0961 243.29 0.1476 0.000 71 77 0.10083 75 77 0.59924 75 78 -0.11949 76 77 -0.21944 76 79 -0.11727 5 Singlet-A 5.1569 240.43 0.0575 0.000 72 77 0.12993 73 78 0.24659 73 80 -0.12267 75 78 0.16988 76 78 0.41217 76 79 0.35822 6 Singlet-A 5.2324 236.96 0.0141 0.000 73 77 0.24921 73 79 -0.11736 73 80 -0.28113 74 79 0.14793 74 80 0.23806 75 78 -0.25429 75 79 -0.10364 76 80 0.34870 7 Singlet-A 5.2733 235.11 0.0336 0.000 71 80 -0.10340 72 77 -0.11763 73 77 0.12178 73 78 -0.14305 73 79 -0.12183 73 80 -0.16548 74 77 -0.20580 74 79 0.12501 74 80 0.12949 75 78 0.46115 75 79 0.12641 76 79 -0.14470 8 Singlet-A 5.3283 232.69 0.0103 0.000 72 77 0.11678 72 78 -0.15526 74 77 0.47495 75 78 0.23382 76 78 -0.17232 76 79 0.14795 76 80 0.22412 9 Singlet-A 5.4363 228.07 0.0435 0.000 72 77 0.39241 72 78 0.10080 72 79 -0.14395 74 78 0.27785 74 79 -0.21848 75 79 -0.12041 76 79 -0.32433 76 80 0.12610 10 Singlet-A 5.5160 224.77 0.0217 0.000 72 77 0.16939 73 77 0.26956 74 77 0.11464 74 78 0.12170 75 78 -0.21086 75 79 0.40891 76 80 -0.33278 PT23339.900S Mon Nov 22 06:11:19 2021 GINC-CIBELES2-318 PAULAPLA 22-Nov-2021 0 Electronic spectrum pyrifenox_E CONF41 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.058651 RMSD=6.637e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.4804730709 -2.3537554107 -2.0940584482 0 -4.5742244109 -1.7310743546 1.3927252209 0 3.318307834 -0.5231928123 0.1974664778 0 2.0444107833 -0.9705086726 0.5696519784 0 2.7609560483 3.7650169617 -0.2538793679 0 1.3398205796 0.4274279469 -1.3617956849 0 1.1225754365 -0.5143814174 -0.1938019482 0 -0.2680971187 -0.8651782977 0.2009398223 0 1.4064757307 1.8578744796 -0.8637755174 0 -1.1044438318 -1.6447167709 -0.6056122912 0 -0.7976549366 -0.3660733725 1.3960997814 0 0.2511016366 2.560283921 -0.5132767348 0 2.6309549412 2.5120395976 -0.712687596 0 -2.4206596552 -1.9227377359 -0.2555026057 0 -2.1109201327 -0.6238842051 1.7748844477 0 -2.905771531 -1.3970820053 0.9370801249 0 0.3683150767 3.8601168038 -0.0323808459 0 1.6383662981 4.4177359204 0.0824816992 0 4.30754124 -1.1006206772 1.0619354841 0 2.2610978238 0.1624217422 -1.8813183801 0 0.5092014193 0.3259625564 -2.0605318911 0 -0.1692315238 0.2487760431 2.0280235602 0 -0.7222393499 2.0934192379 -0.6168725446 0 3.5486804851 1.9987154474 -0.9793735055 0 -3.043831964 -2.5374119099 -0.890490324 0 -2.5059558419 -0.224717703 2.6996254735 0 -0.5060910608 4.4353918833 0.2470791129 0 1.7604768774 5.4293763014 0.4551636893 0 4.1302712085 -0.8096839345 2.1005923185 0 5.2598341234 -0.6946782313 0.7204903125 0 4.3136018786 -2.1900585228 0.9711984438 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/CONF41/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 CONF41 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 1585.6292193363 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 -0.0331522137 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.413335 0.000000 4.799248 8.073394 0.000000 3.922214 6.712842 1.400510 0.000000 7.164670 9.312529 4.347769 4.859716 0.000000 3.403624 6.871859 2.692469 2.486195 3.792968 0.000000 3.092578 6.037461 2.230338 1.280896 4.582701 1.516051 0.000000 2.743717 4.551138 3.602675 2.344085 5.551642 2.588121 1.487565 0.000000 4.776191 7.330834 3.232772 3.234413 2.417392 1.516128 2.481343 3.369396 0.000000 1.762824 4.005020 4.632870 3.427986 6.658097 3.292419 2.531178 1.399172 4.317350 0.000000 4.028981 4.015684 4.289820 3.020877 5.696670 3.578328 2.497412 1.399266 3.861499 2.394974 0.000000 5.213622 6.732932 4.406897 4.105507 2.796075 2.540545 3.211713 3.537437 1.396824 4.419056 3.648174 0.000000 5.938445 8.622725 3.242448 3.757203 1.340656 2.536528 3.421063 4.543657 1.396463 5.589570 4.948321 2.388680 0.000000 2.707469 2.718682 5.924496 4.639448 7.694134 4.570380 3.813370 2.441372 5.413870 1.390071 2.790186 5.225154 6.737587 0.000000 4.540873 2.727597 5.654635 4.340450 6.863928 4.780338 3.787243 2.435471 5.049131 2.778823 1.390902 4.577527 6.205434 2.430109 0.000000 3.998137 1.761505 6.328497 4.982095 7.757413 5.161271 4.276170 2.789651 5.695024 2.384534 2.391199 5.265940 6.975551 1.390648 1.389798 0.000000 6.601755 7.597437 5.288543 5.148464 2.404753 3.807167 4.441982 4.773665 2.403741 5.727199 4.610936 1.390887 2.720233 6.424140 5.433146 6.268783 0.000000 7.421584 8.838602 5.219981 5.425439 1.341413 4.254130 4.966705 5.617635 2.738990 6.689530 5.526719 2.393650 2.291114 7.536016 6.506866 7.429107 1.391820 0.000000 5.869900 8.910256 1.435030 2.319705 5.272355 4.125139 3.473408 4.661889 4.569162 5.689142 5.168583 5.686670 4.360223 6.905086 6.475509 7.220482 6.428371 6.207744 0.000000 3.727280 7.811934 2.430865 2.708826 3.984609 1.090360 2.145229 3.433451 2.154143 4.027412 4.514061 3.414874 2.650131 5.376804 5.753315 6.088675 4.546883 4.727791 3.800783 0.000000 2.856828 6.480556 3.702796 3.309920 4.490155 1.090163 2.137074 2.671566 2.141047 2.933295 3.759666 2.729983 3.331284 4.110823 4.741062 4.859691 4.077192 4.755011 5.119798 1.768616 0.000000 4.884834 4.871075 4.013702 2.917827 5.114394 3.714839 2.680985 2.142173 3.665318 3.375792 1.082720 3.460918 4.524920 3.872840 2.143775 3.374560 4.192375 4.942951 4.774483 4.604010 4.145180 0.000000 4.692323 5.788180 4.882195 4.295329 3.880548 2.753639 3.222259 3.102960 2.155892 3.757641 3.179127 1.084476 3.380582 4.375470 3.877199 4.400702 2.156887 3.385853 6.190233 3.771986 2.593164 3.271697 0.000000 6.034949 9.247690 2.792498 3.671321 2.065593 2.737563 3.580330 4.915569 2.149940 5.921643 5.488691 3.377371 1.084824 7.178775 6.818728 7.540835 3.804778 3.260138 3.787967 2.417302 3.633929 5.092111 4.287322 0.000000 2.837801 2.864499 6.761476 5.520635 8.591941 5.313079 4.683693 3.419399 6.254958 2.153900 3.871501 6.081561 7.598143 1.081378 3.411178 2.158571 7.301197 8.440600 7.740738 6.034329 4.710834 4.954179 5.187413 8.002848 0.000000 5.622703 2.873123 6.346017 5.079255 7.237509 5.631202 4.649953 3.414913 5.687015 3.860729 2.153475 5.067577 6.746968 3.409300 1.081912 2.154265 5.693080 6.751091 7.062080 6.622667 5.661583 2.476999 4.422054 7.425450 4.304277 0.000000 7.181511 7.475796 6.262272 5.986057 3.372530 4.696769 5.229454 5.306111 3.396396 6.168698 4.945637 2.160442 3.802827 6.659127 5.523218 6.344472 1.083340 2.150837 7.381225 5.517761 4.821130 4.562126 2.505587 4.886998 7.506943 5.633033 0.000000 8.491026 9.606223 6.158435 6.407203 2.067315 5.338331 6.013013 6.618244 3.823682 7.705570 6.404423 3.383457 3.260746 8.487669 7.305569 8.282913 2.153692 1.084997 7.035380 5.783648 5.825740 5.747720 4.294386 4.126137 9.400100 7.430265 2.483674 0.000000 6.421699 8.781701 2.088839 2.592384 5.324138 4.615755 3.794428 4.791388 4.829328 5.951728 4.997755 5.765150 4.603948 7.050161 6.252446 7.155746 6.364662 6.132559 1.093104 4.504932 5.631767 4.428468 6.273714 4.208509 7.962372 6.688837 7.241698 6.873808 0.000000 6.604949 9.911343 2.018040 3.230756 5.204101 4.578378 4.240913 5.554910 4.886082 6.570019 6.103901 6.099538 4.387259 7.839048 7.446125 8.198622 6.726064 6.297528 1.090062 4.061582 5.598598 5.663436 6.734035 3.615516 8.656893 8.027785 7.732246 7.058324 1.787126 0.000000 5.692605 8.909647 2.089907 2.607253 6.274906 4.597551 3.787845 4.831208 5.310770 5.669122 5.443566 6.424432 5.270342 6.850294 6.661328 7.262873 7.292262 7.183986 1.093227 4.228923 5.476789 5.211582 6.799253 4.683552 7.597261 7.304546 8.224985 8.052362 1.792923 1.787281 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4303431 0.1867971 0.1572424 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 -1646.06215271734 -1646.11808490507 -0.055932187736 -1646.11805321243 0.000031692644 -1646.11843037826 -0.000377165834 -1646.11846404545 -0.000033667185 -1646.11846688288 -0.000002837438 -1646.11846711035 -0.000000227461 -1646.11846712829 -0.000000017944 -1646.11846713135 -0.000000003065 -1646.11846713152 -0.000000000166 -1646.11846713164 -0.000000000116 -1646.11846713179 -0.000000000151 -1646.11846713 12 1.640525236030e+03 -7.046875996639e+03 2.174628716760e+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. PT22902.600S Mon Nov 22 06:28:33 2021 GINC-CIBELES2-318 PAULAPLA 22-Nov-2021 0 Single Point pyrifenox_E CONF41 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1184671 RMSD=5.577e-09 Dipole=-0.7700035,0.0895718,0.1527845 Quadrupole=-1.1433487,-3.6362541,4.7796028,-12.7234476,2.0125218,3.1316282 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.4804730709 -2.3537554107 -2.0940584482 0 -4.5742244109 -1.7310743546 1.3927252209 0 3.318307834 -0.5231928123 0.1974664778 0 2.0444107833 -0.9705086726 0.5696519784 0 2.7609560483 3.7650169617 -0.2538793679 0 1.3398205796 0.4274279469 -1.3617956849 0 1.1225754365 -0.5143814174 -0.1938019482 0 -0.2680971187 -0.8651782977 0.2009398223 0 1.4064757307 1.8578744796 -0.8637755174 0 -1.1044438318 -1.6447167709 -0.6056122912 0 -0.7976549366 -0.3660733725 1.3960997814 0 0.2511016366 2.560283921 -0.5132767348 0 2.6309549412 2.5120395976 -0.712687596 0 -2.4206596552 -1.9227377359 -0.2555026057 0 -2.1109201327 -0.6238842051 1.7748844477 0 -2.905771531 -1.3970820053 0.9370801249 0 0.3683150767 3.8601168038 -0.0323808459 0 1.6383662981 4.4177359204 0.0824816992 0 4.30754124 -1.1006206772 1.0619354841 0 2.2610978238 0.1624217422 -1.8813183801 0 0.5092014193 0.3259625564 -2.0605318911 0 -0.1692315238 0.2487760431 2.0280235602 0 -0.7222393499 2.0934192379 -0.6168725446 0 3.5486804851 1.9987154474 -0.9793735055 0 -3.043831964 -2.5374119099 -0.890490324 0 -2.5059558419 -0.224717703 2.6996254735 0 -0.5060910608 4.4353918833 0.2470791129 0 1.7604768774 5.4293763014 0.4551636893 0 4.1302712085 -0.8096839345 2.1005923185 0 5.2598341234 -0.6946782313 0.7204903125 0 4.3136018786 -2.1900585228 0.9711984438