Gaussian 16 GINC-BELVIS25 PAULAPLA Optimization fenarimol CONF16 water EM64L-G16RevC.01 18-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 85 85 572 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C17H12Cl2N2O)] C1[X(C17H12Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 319.1006999999998 0 1 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,2,1,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2860960/Gau-28450.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2860960/" chk=/home/paulapla/almacen/ADAMA/censo_results/fenarimol/water/CONF16/opt-b3lyp #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 fenarimol CONF16 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 21 22 12 20 6 26 14 22 15 22 7 8 9 10 11 12 13 14 15 16 23 17 24 18 19 25 27 28 20 29 20 30 21 31 21 32 33 34 1.7343 1.7316 1.412 0.965 1.3257 1.3246 1.3279 1.3221 1.5291 1.5368 1.5198 1.3948 1.3888 1.3968 1.3937 1.3895 1.3858 1.3839 1.0817 1.3885 1.0803 1.387 1.3862 1.0804 1.084 1.0837 1.3865 1.0813 1.3825 1.0811 1.3846 1.0815 1.3847 1.0814 1.0813 1.0828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 6 14 15 3 3 3 7 7 8 6 6 10 6 6 12 6 6 14 7 7 16 7 7 17 1 1 8 8 8 19 4 4 9 5 5 9 10 10 20 11 11 20 12 12 21 13 13 21 2 2 16 18 18 19 4 4 5 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 20 20 20 21 21 21 22 22 22 26 22 22 7 8 9 8 9 9 10 11 11 12 13 13 14 15 15 16 23 23 17 24 24 8 18 18 19 25 25 9 27 27 9 28 28 20 29 29 20 30 30 21 31 31 21 32 32 16 17 17 19 33 33 5 34 34 109.0253 116.3193 116.3754 104.9162 110.8633 106.2786 106.8936 114.6169 113.0036 117.7999 123.8522 118.3312 123.9101 119.2771 116.7247 120.8015 123.4054 115.2198 121.2436 120.7736 117.9812 121.144 121.2072 117.6488 121.7055 116.3429 121.9505 121.9645 119.6088 118.4234 122.7655 116.1106 121.1237 122.7636 115.9534 121.2765 119.1813 120.0154 120.8033 119.3024 119.7994 120.8981 119.9139 119.7789 120.307 120.0125 119.5626 120.4248 119.5366 119.6673 120.7961 119.4298 119.6901 120.88 126.4441 116.7305 116.82 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 26 26 26 22 22 14 14 22 22 15 15 3 3 8 8 9 9 3 3 7 7 9 9 3 3 7 7 8 8 6 6 11 11 6 6 10 10 6 6 13 13 6 6 12 12 6 6 15 15 6 6 14 14 7 7 23 23 7 7 24 24 1 1 8 8 8 8 25 25 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 14 14 22 22 15 15 22 22 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 9 27 5 34 9 28 4 34 10 11 10 11 10 11 12 13 12 13 12 13 14 15 14 15 14 15 16 23 16 23 17 24 17 24 1 18 1 18 19 25 19 25 4 27 4 27 5 28 5 28 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 17 2 17 2 16 2 16 19 33 19 33 18 33 18 33 176.2266 -68.7268 54.4326 1.4374 -178.3775 1.618 -179.2582 -0.3718 178.7155 -2.1425 178.7344 45.8138 -135.6986 -71.9664 106.5213 161.9903 -19.5221 176.9746 -6.5547 -69.2195 107.2512 57.7851 -125.7442 67.907 -102.9897 -47.4821 141.6212 -170.2874 18.8159 178.9649 -0.5576 0.3917 -179.1307 -178.8806 1.1725 -0.4005 179.6527 -3.0788 177.3096 -179.6322 0.7562 -177.1057 2.2233 -0.3847 178.9443 -175.1578 4.648 -3.5526 176.2532 174.3503 -4.6895 2.9898 -176.05 -0.1271 179.9005 179.4083 -0.5642 0.1455 -179.8124 -179.9058 0.1363 179.7008 -0.1156 -0.668 179.5156 -0.0741 179.8174 -179.4108 0.4807 179.9736 -0.1394 -0.0541 179.8328 -179.9825 0.1307 -0.025 -179.9118 0.1765 -179.6939 179.9919 0.1215 0.185 -179.9462 -179.7056 0.1633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 594 A 572 A 922 594 2019.0413226917 34 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= 572 RedAO= T EigKep= 1.23D-06 NBF= 572 NBsUse= 567 1.00D-06 EigRej= 9.48D-07 NBFU= 567 Berny optimization. local minimum Step number 12 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.01019 0.01162 0.01313 0.01514 0.01539 0.01861 0.02131 0.02193 0.02230 0.02234 0.02253 0.02258 0.02270 0.02278 0.02278 0.02284 0.02284 0.02286 0.02288 0.02297 0.02301 0.02327 0.02479 0.02576 0.02666 0.02706 0.03466 0.04715 0.06514 0.08707 0.10777 0.15059 0.15872 0.15960 0.16000 0.16000 0.16000 0.16002 0.16004 0.16045 0.16121 0.16202 0.16379 0.18606 0.19781 0.20417 0.21993 0.22005 0.22784 0.23147 0.23230 0.23409 0.23700 0.24387 0.24989 0.25191 0.25919 0.27416 0.29702 0.29938 0.32175 0.32711 0.34881 0.35612 0.35670 0.35703 0.35797 0.35805 0.35831 0.35837 0.35856 0.35879 0.36062 0.37329 0.40849 0.41555 0.43147 0.43367 0.44505 0.45253 0.46231 0.47021 0.47382 0.47642 0.47939 0.47964 0.48177 0.48331 0.50745 0.54453 0.55902 0.57302 0.59522 0.60610 0.62704 -3.83055486e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.34682 3.33959 2.72858 1.82830 2.52573 2.52701 2.53521 2.51849 2.91074 2.92538 2.89329 2.64568 2.63455 2.65335 2.64539 2.63966 2.62785 2.62771 2.04658 2.63591 2.04356 2.63061 2.63138 2.04261 2.04805 2.04627 2.62992 2.04555 2.62311 2.04550 2.62935 2.04571 2.62911 2.04767 2.04759 2.04867 1.89664 2.02561 2.02955 1.81112 1.92731 1.85230 1.89439 2.00162 1.96973 2.04590 2.16507 2.07215 2.16183 2.08717 2.03350 2.08882 2.17092 2.01746 2.11489 2.09185 2.07644 2.11083 2.11107 2.06114 2.12482 2.02509 2.13320 2.12980 2.07762 2.07570 2.14394 2.03524 2.10398 2.14031 2.02528 2.11752 2.07220 2.10432 2.10666 2.07659 2.09987 2.10671 2.09014 2.08787 2.10518 2.09507 2.08647 2.10164 2.08087 2.08268 2.11962 2.08465 2.08869 2.10985 2.20839 2.03606 2.03866 3.00304 -1.25306 0.88719 0.01702 -3.11774 0.02247 -3.13276 -0.00684 3.12158 -0.02750 3.12775 0.95031 -2.20404 -1.09982 2.02901 2.96274 -0.19161 -3.06277 0.03765 -1.08831 2.01212 1.15046 -2.03230 1.01456 -2.00425 -0.97387 2.29051 3.12772 0.10891 -3.13890 0.00519 0.01475 -3.12435 3.14145 -0.01898 -0.01307 3.10968 -0.05090 3.10430 3.13069 0.00271 -3.10616 0.02299 -0.00276 3.12639 -3.07550 0.05900 -0.04621 3.08828 3.06408 -0.06366 0.04075 -3.08699 -0.00740 3.13829 3.13172 -0.00577 0.00418 3.13975 -3.11910 0.01648 -3.13146 0.00958 -0.00275 3.13830 0.00287 3.14099 -3.12629 0.01182 -3.13891 -0.00186 -0.00142 3.13563 3.14050 0.00346 0.00495 -3.13210 0.00269 -3.13923 -3.13836 0.00291 -0.00275 3.13917 -3.14084 0.00108 -0.00001 -0.00001 -0.00006 -0.00002 -0.00003 -0.00001 0.00001 -0.00005 -0.00006 0.00001 -0.00000 -0.00002 -0.00001 -0.00005 -0.00001 -0.00003 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00003 0.00005 -0.00001 -0.00001 0.00003 -0.00005 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00013 0.00012 0.00004 0.00011 0.00017 0.00011 0.00015 0.00011 0.00023 0.00016 0.00003 0.00005 0.00009 0.00007 0.00012 0.00002 0.00003 0.00002 -0.00000 -0.00000 0.00008 0.00006 -0.00002 -0.00004 -0.00003 0.00010 0.00003 0.00010 0.00003 0.00004 0.00002 0.00005 0.00003 0.00002 -0.00001 0.00001 -0.00008 -0.00010 -0.00019 0.00009 0.00028 -0.00002 0.00009 -0.00023 -0.00007 0.00003 0.00004 0.00002 -0.00001 -0.00001 0.00009 -0.00015 0.00006 -0.00002 -0.00005 0.00007 -0.00003 0.00003 0.00001 0.00011 0.00000 -0.00011 0.00008 -0.00004 -0.00005 -0.00002 0.00006 -0.00004 0.00003 0.00007 -0.00009 0.00003 -0.00001 -0.00002 0.00005 -0.00004 -0.00001 0.00013 -0.00010 -0.00003 -0.00005 0.00001 0.00004 0.00005 0.00001 -0.00006 -0.00004 -0.00000 0.00004 0.00011 -0.00003 -0.00007 0.00005 -0.00004 -0.00009 0.00036 -0.00001 -0.00045 0.00042 -0.00031 -0.00014 0.00043 -0.00045 0.00000 -0.00007 0.00001 -0.00007 0.00026 0.00019 0.00047 0.00056 0.00028 0.00037 0.00021 0.00030 -0.00001 -0.00007 0.00001 -0.00005 0.00016 0.00010 -0.00020 -0.00016 -0.00013 -0.00009 0.00029 0.00017 0.00022 0.00010 0.00034 0.00039 0.00025 0.00030 -0.00022 -0.00026 -0.00013 -0.00017 -0.00030 0.00008 -0.00027 0.00012 0.00030 0.00013 0.00024 0.00006 -0.00004 0.00004 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-0.00003 0.00008 0.00005 -0.00003 -0.00001 -0.00006 -0.00000 0.00007 -0.00092 -0.00079 -0.00073 -0.00006 0.00025 -0.00014 0.00058 0.00006 -0.00013 0.00014 -0.00058 -0.00020 -0.00002 -0.00017 0.00002 -0.00037 -0.00019 -0.00024 -0.00017 -0.00006 0.00002 -0.00007 0.00000 0.00004 0.00013 0.00002 0.00011 -0.00013 -0.00004 0.00028 0.00022 0.00011 0.00005 -0.00038 -0.00029 -0.00020 -0.00010 -0.00031 -0.00022 -0.00038 -0.00029 0.00012 0.00019 0.00019 0.00025 0.00030 -0.00002 0.00023 -0.00009 -0.00032 -0.00012 -0.00023 -0.00003 0.00006 -0.00005 0.00012 0.00001 0.00012 0.00021 0.00003 0.00012 0.00029 0.00022 0.00020 0.00013 -0.00001 -0.00004 -0.00007 -0.00010 -0.00019 -0.00014 -0.00008 -0.00004 0.00010 0.00006 0.00001 -0.00004 -0.00001 -0.00015 0.00006 -0.00007 -0.00009 0.00005 -0.00005 0.00009 0.00001 -0.00001 -0.00013 -0.00002 -0.00001 0.00003 0.00005 -0.00002 -0.00009 0.00008 -0.00002 -0.00002 -0.00000 -0.00008 -0.00003 -0.00002 -0.00004 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00005 0.00012 0.00006 -0.00008 -0.00003 -0.00000 -0.00003 0.00003 0.00002 -0.00006 0.00004 -0.00005 0.00001 0.00004 -0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00003 -0.00004 0.00007 0.00001 -0.00002 0.00000 -0.00003 -0.00003 0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00003 0.00004 -0.00003 0.00001 -0.00087 -0.00083 -0.00082 0.00030 0.00023 -0.00059 0.00100 -0.00025 -0.00028 0.00057 -0.00102 -0.00020 -0.00009 -0.00016 -0.00005 -0.00011 -0.00000 0.00024 0.00040 0.00022 0.00038 0.00014 0.00030 0.00003 0.00006 0.00002 0.00005 0.00003 0.00006 0.00008 0.00006 -0.00002 -0.00004 -0.00009 -0.00012 0.00002 -0.00001 0.00002 0.00017 -0.00013 0.00002 -0.00010 -0.00007 0.00005 0.00008 -0.00001 0.00006 -0.00004 0.00003 -0.00002 0.00000 0.00001 0.00004 0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00002 0.00001 0.00005 0.00009 0.00006 -0.00005 -0.00008 -0.00009 -0.00008 -0.00012 -0.00010 -0.00007 -0.00001 -0.00004 0.00001 0.00007 0.00001 0.00003 -0.00003 0.00001 -0.00007 0.00004 -0.00004 0.00006 0.00014 0.00005 0.00012 3.34683 3.33958 2.72845 1.82828 2.52572 2.52704 2.53526 2.51847 2.91065 2.92546 2.89327 2.64566 2.63455 2.65327 2.64536 2.63964 2.62781 2.62771 2.04657 2.63589 2.04356 2.63061 2.63139 2.04261 2.04807 2.04627 2.62989 2.04555 2.62312 2.04550 2.62934 2.04572 2.62913 2.04767 2.04759 2.04867 1.89662 2.02557 2.02954 1.81110 1.92725 1.85242 1.89445 2.00154 1.96970 2.04590 2.16504 2.07218 2.16185 2.08711 2.03354 2.08877 2.17093 2.01750 2.11488 2.09184 2.07646 2.11080 2.11108 2.06115 2.12478 2.02512 2.13321 2.12977 2.07757 2.07577 2.14396 2.03523 2.10398 2.14028 2.02525 2.11758 2.07219 2.10434 2.10665 2.07659 2.09989 2.10668 2.09012 2.08786 2.10521 2.09507 2.08646 2.10166 2.08088 2.08266 2.11964 2.08466 2.08865 2.10987 2.20843 2.03603 2.03867 3.00217 -1.25390 0.88637 0.01732 -3.11751 0.02188 -3.13176 -0.00710 3.12130 -0.02692 3.12673 0.95011 -2.20413 -1.09998 2.02896 2.96263 -0.19161 -3.06254 0.03805 -1.08809 2.01250 1.15059 -2.03200 1.01459 -2.00418 -0.97385 2.29056 3.12775 0.10898 -3.13882 0.00525 0.01472 -3.12439 3.14137 -0.01910 -0.01305 3.10967 -0.05088 3.10447 3.13056 0.00273 -3.10625 0.02292 -0.00271 3.12647 -3.07550 0.05906 -0.04625 3.08832 3.06406 -0.06366 0.04076 -3.08695 -0.00738 3.13829 3.13175 -0.00576 0.00416 3.13978 -3.11909 0.01653 -3.13137 0.00965 -0.00280 3.13822 0.00278 3.14091 -3.12641 0.01172 -3.13897 -0.00187 -0.00146 3.13564 3.14056 0.00346 0.00497 -3.13213 0.00270 -3.13930 -3.13832 0.00288 -0.00269 3.13931 -3.14079 0.00121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000014 0.001233 0.000296 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.632781e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 21 22 12 20 6 26 14 22 15 22 7 8 9 10 11 12 13 14 15 16 23 17 24 18 19 25 27 28 20 29 20 30 21 31 21 32 33 34 1.7711 1.7672 1.4439 0.9675 1.3366 1.3372 1.3416 1.3327 1.5403 1.548 1.5311 1.4 1.3941 1.4041 1.3999 1.3968 1.3906 1.3905 1.083 1.3949 1.0814 1.3921 1.3925 1.0809 1.0838 1.0828 1.3917 1.0825 1.3881 1.0824 1.3914 1.0825 1.3913 1.0836 1.0835 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 6 14 15 3 3 3 7 7 8 6 6 10 6 6 12 6 6 14 7 7 16 7 7 17 1 1 8 8 8 19 4 4 9 5 5 9 10 10 20 11 11 20 12 12 21 13 13 21 2 2 16 18 18 19 4 4 5 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 20 20 20 21 21 21 22 22 22 26 22 22 7 8 9 8 9 9 10 11 11 12 13 13 14 15 15 16 23 23 17 24 24 8 18 18 19 25 25 9 27 27 9 28 28 20 29 29 20 30 30 21 31 31 21 32 32 16 17 17 19 33 33 5 34 34 108.6697 116.0592 116.2846 103.7693 110.4265 106.1289 108.5406 114.6846 112.8569 117.2216 124.0492 118.7253 123.8639 119.5862 116.5108 119.6803 124.3844 115.5918 121.1745 119.8543 118.9711 120.9417 120.9553 118.0946 121.7433 116.0289 122.2236 122.0285 119.0386 118.9291 122.8388 116.6109 120.5491 122.6305 116.0402 121.3249 118.7283 120.5688 120.7025 118.9798 120.3137 120.7056 119.7563 119.6259 120.6178 120.0389 119.5458 120.4149 119.2253 119.3289 121.4452 119.4416 119.6731 120.8852 126.5312 116.6576 116.8069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 26 26 26 22 22 14 14 22 22 15 15 3 3 8 8 9 9 3 3 7 7 9 9 3 3 7 7 8 8 6 6 11 11 6 6 10 10 6 6 13 13 6 6 12 12 6 6 15 15 6 6 14 14 7 7 23 23 7 7 24 24 1 1 8 8 8 8 25 25 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 14 14 22 22 15 15 22 22 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 7 8 9 9 27 5 34 9 28 4 34 10 11 10 11 10 11 12 13 12 13 12 13 14 15 14 15 14 15 16 23 16 23 17 24 17 24 1 18 1 18 19 25 19 25 4 27 4 27 5 28 5 28 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 17 2 17 2 16 2 16 19 33 19 33 18 33 18 172.0617 -71.7952 50.8324 0.9749 -178.6335 1.2876 -179.4939 -0.392 178.8535 -1.5754 179.2071 54.4487 -126.2822 -63.0153 116.2539 169.7524 -10.9784 -175.484 2.1574 -62.3557 115.2857 65.9162 -116.4424 58.1299 -114.8349 -55.7988 131.2365 179.2051 6.2404 -179.8456 0.2972 0.8449 -179.0122 179.9921 -1.0873 -0.7491 178.1716 -2.9166 177.8631 179.3755 0.1552 -177.9696 1.3174 -0.1582 179.1288 -176.2129 3.3806 -2.6478 176.9457 175.5587 -3.6476 2.3346 -176.8717 -0.4239 179.8109 179.4345 -0.3308 0.2393 179.8947 -178.7114 0.944 -179.4196 0.5492 -0.1575 179.8113 0.1645 179.9652 -179.1233 0.6775 -179.8461 -0.1066 -0.0812 179.6583 179.9373 0.1981 0.2833 -179.4558 0.154 -179.8646 -179.8145 0.1669 -0.1576 179.8612 -179.9567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0440742452 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1006999999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,2,1,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.511145 0.000000 4.568794 6.524566 0.000000 4.827358 7.866993 4.180390 0.000000 4.072388 9.002052 4.425087 2.362805 0.000000 3.172776 6.042272 1.411961 3.764474 3.784983 0.000000 3.347047 4.515011 2.333050 4.346984 4.893132 1.529061 0.000000 2.739524 6.621198 2.429177 4.930086 4.248899 1.536785 2.462811 0.000000 3.163558 6.867463 2.346568 2.383698 2.382275 1.519781 2.565881 2.548897 0.000000 4.396365 3.983290 2.739384 5.606439 6.180614 2.504581 1.394819 3.075391 3.818991 0.000000 3.216081 3.986817 3.542976 4.175378 5.018556 2.575415 1.388823 3.466376 2.975581 2.390183 0.000000 1.734289 6.809749 3.753042 5.377825 4.405825 2.589943 3.146519 1.396784 3.168532 3.867553 3.709857 0.000000 4.001803 7.334346 2.727048 5.998156 5.201770 2.529651 3.429804 1.393744 3.651150 3.566542 4.634745 2.375808 0.000000 4.116962 6.816625 2.990995 1.325728 2.700784 2.530413 3.056291 3.843548 1.389466 4.290538 3.078402 4.449753 4.912901 0.000000 3.196889 8.084708 3.324849 2.701991 1.327855 2.559135 3.783696 2.924844 1.385782 5.009257 4.136876 3.213442 3.910261 2.343477 0.000000 5.156942 2.699572 4.066138 6.506028 7.308670 3.796658 2.421400 4.324102 4.971134 1.383919 2.772009 4.879925 4.820930 5.242931 6.199803 0.000000 4.190544 2.698052 4.651925 5.315565 6.352164 3.846571 2.418957 4.614919 4.354903 2.769161 1.388479 4.757351 5.665112 4.302615 5.516953 2.407598 0.000000 2.658227 7.658211 4.857374 6.675260 5.421964 3.865094 4.388618 2.434140 4.485130 4.860935 4.970840 1.386961 2.758403 5.803355 4.311750 5.776790 5.872438 0.000000 4.488962 8.125153 4.110035 7.188892 6.093794 3.823339 4.593775 2.430952 4.840983 4.618234 5.695622 2.756655 1.386169 6.168243 4.859259 5.720725 6.629537 2.391369 0.000000 5.060085 1.731556 4.849228 6.370689 7.370226 4.310959 2.783456 4.952744 5.175001 2.389283 2.391288 5.249567 5.731552 5.235658 6.400357 1.386484 1.382530 6.221875 6.630679 0.000000 3.961281 8.277781 5.003390 7.485296 6.191619 4.351713 4.990710 2.816682 5.184107 5.181292 5.840322 2.399185 2.399816 6.548156 5.029547 6.153142 6.723678 1.384581 1.384724 6.853078 0.000000 4.737313 8.836393 4.706359 1.324562 1.322070 4.181281 5.044039 5.018195 2.665214 6.357011 4.958544 5.285769 6.048179 2.251477 2.251853 7.366952 6.194314 6.443688 7.089003 7.285350 7.264238 0.000000 4.931852 4.818522 2.512054 6.097450 6.473391 2.694854 2.158586 3.021356 4.156657 1.081694 3.380610 4.030624 3.070895 4.774650 5.241410 2.118963 3.850501 4.863013 4.091920 3.358894 4.890553 6.765254 0.000000 2.874454 4.816355 3.927823 3.472403 4.314438 2.821716 2.156573 3.716290 2.652980 3.383030 1.080347 3.768255 5.027339 2.603107 3.636735 3.851849 2.118304 5.071534 6.069726 3.356125 6.092143 4.171186 4.295969 0.000000 4.879588 7.494144 2.319963 6.092888 5.530016 2.709290 3.621226 2.144211 3.877892 3.559978 4.955532 3.363547 1.080371 4.983577 4.285685 4.847129 5.957641 3.838475 2.124690 5.901860 3.367896 6.256933 2.835941 5.430259 0.000000 4.891800 7.483239 0.965032 4.178175 4.099542 1.952765 3.193828 2.667257 2.458815 3.673949 4.337598 3.980039 2.760866 3.181626 3.084255 5.018360 5.529016 4.986481 4.073952 5.798151 5.027742 4.497509 3.347948 4.563658 2.268414 0.000000 4.658943 6.108750 2.991499 2.048796 3.783311 2.755435 2.817016 4.240236 2.159338 3.873430 2.762294 4.959279 5.246264 1.084004 3.347758 4.658648 3.780132 6.338538 6.566187 4.608080 7.036569 3.221781 4.434918 2.534164 5.196749 3.412850 0.000000 3.073198 8.480641 3.580324 3.784140 2.048711 2.807526 4.130732 2.578031 2.157368 5.221347 4.650201 2.705104 3.374591 3.348879 1.083726 6.462834 6.010784 3.556483 4.095611 6.786685 4.174626 3.220206 5.315541 4.270716 3.900108 3.246625 4.282731 0.000000 6.088542 2.852938 4.712001 7.495442 8.279037 4.644970 3.397808 5.041458 5.918219 2.140439 3.853262 5.643617 5.293659 6.217381 7.132221 1.081275 3.389822 6.391720 6.076253 2.151028 6.588747 8.365397 2.432410 4.933119 5.212586 5.636641 5.598669 7.329835 0.000000 4.579045 2.853657 5.592483 5.575086 6.725314 4.715469 3.393231 5.479823 4.976218 3.850201 2.142086 5.452650 6.615908 4.758270 6.048586 3.390875 1.081074 6.544104 7.542854 2.148283 7.515466 6.451061 4.931570 2.427145 6.965692 6.429276 4.256432 6.606852 4.288726 0.000000 2.763094 8.036688 5.832350 7.204751 5.860485 4.729388 5.125073 3.406398 5.179378 5.656373 5.478234 2.140845 3.839821 6.436775 4.893098 6.436044 6.280903 1.081487 3.375546 6.712523 2.144285 6.888667 5.773848 5.469357 4.919945 5.976562 7.010101 4.150725 7.069778 6.815914 0.000000 5.570311 8.814629 4.692318 8.039926 6.942413 4.666951 5.434589 3.401440 5.723322 5.276752 6.618505 3.837938 2.137759 7.016704 5.738552 6.341954 7.505438 3.376205 1.081395 7.375655 2.145577 7.942339 4.577748 7.055277 2.433972 4.574804 7.373943 4.961906 6.549157 8.459837 4.276642 0.000000 4.795264 9.065518 6.051551 8.508313 7.092442 5.432910 6.028928 3.897955 6.236812 6.143807 6.839154 3.377547 3.385662 7.606784 5.992950 7.031159 7.652677 2.137615 2.150267 7.731246 1.081306 8.217994 5.817180 7.087218 4.264904 6.041486 8.112990 5.075651 7.386031 8.413982 2.465922 2.487327 0.000000 5.605481 9.722889 5.747831 2.053535 2.052309 5.263980 6.092737 6.068060 3.747777 7.411911 5.911151 6.261060 7.079530 3.225262 3.226422 8.383011 7.083535 7.361716 8.076642 8.227933 8.204481 1.082759 7.836936 5.055391 7.285886 5.490531 4.094135 4.093046 9.390784 7.234949 7.730858 8.917399 9.120578 0.000000 C17H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1006999999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,2,1,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3175247 0.1969335 0.1528977 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1006999999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,2,1,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.341274 0.000000 4.635980 6.550315 0.000000 5.156146 7.995666 4.144805 0.000000 4.255590 8.986036 4.547520 2.384549 0.000000 3.206864 6.089691 1.443900 3.782127 3.819953 0.000000 3.264712 4.551513 2.348630 4.404007 4.888311 1.540297 0.000000 2.779341 6.715280 2.457947 4.964776 4.273984 1.548047 2.507062 0.000000 3.337074 6.925692 2.378500 2.400501 2.396983 1.531062 2.585811 2.565519 0.000000 4.140791 4.021194 2.803375 5.706235 6.194774 2.511073 1.400033 3.031597 3.853182 0.000000 3.281702 4.025529 3.509723 4.201705 4.963705 2.592455 1.394143 3.591941 2.979572 2.404139 0.000000 1.771060 6.822587 3.790682 5.533020 4.487803 2.605816 3.140955 1.404092 3.250204 3.700241 3.855372 0.000000 4.046824 7.563246 2.746924 5.925046 5.157143 2.548732 3.546924 1.399881 3.610146 3.661000 4.805353 2.384504 0.000000 4.396545 6.957832 2.916111 1.336560 2.720923 2.532448 3.120254 3.865854 1.396847 4.389298 3.127439 4.579821 4.843187 0.000000 3.301862 8.059374 3.458753 2.726023 1.341577 2.585092 3.762014 2.934308 1.390599 4.997040 4.080162 3.252658 3.875953 2.358615 0.000000 4.883432 2.731583 4.107462 6.621528 7.309690 3.811559 2.430873 4.319660 5.010425 1.390526 2.790124 4.746907 4.961675 5.360574 6.176903 0.000000 4.172626 2.730030 4.624463 5.369969 6.293474 3.867412 2.426727 4.734083 4.370525 2.784425 1.394862 4.870019 5.865519 4.380511 5.457454 2.424701 0.000000 2.690399 7.723561 4.897319 6.811161 5.480490 3.888268 4.415438 2.448215 4.550265 4.716337 5.159753 1.392058 2.772248 5.915366 4.332646 5.669267 6.046316 0.000000 4.534945 8.389240 4.134393 7.134887 6.043802 3.848101 4.713669 2.442584 4.814526 4.683901 5.907764 2.766149 1.392468 6.122093 4.820272 5.850524 6.878657 2.403045 0.000000 4.879855 1.767234 4.844510 6.459508 7.331908 4.322737 2.784280 5.010230 5.198004 2.393886 2.397627 5.232544 5.912010 5.336598 6.348986 1.391692 1.388091 6.255633 6.837516 0.000000 4.001836 8.464166 5.037325 7.525324 6.189276 4.378271 5.071829 2.831391 5.203215 5.138280 6.059362 2.407574 2.411257 6.581839 5.016110 6.166799 6.959756 1.391393 1.391265 6.991660 0.000000 5.023937 8.888423 4.753761 1.337237 1.332726 4.209766 5.069879 5.051767 2.681704 6.416286 4.938092 5.419248 5.983852 2.268240 2.271455 7.426008 6.184619 6.555411 7.031982 7.307145 7.287390 0.000000 4.606885 4.868162 2.617644 6.190683 6.495392 2.678544 2.154655 2.873436 4.177884 1.083002 3.388381 3.738413 3.072935 4.856327 5.231233 2.136660 3.867365 4.564660 4.031588 3.372938 4.689514 6.827917 0.000000 3.136976 4.859696 3.870885 3.447916 4.224949 2.834427 2.159635 3.871911 2.634260 3.394823 1.081403 4.015800 5.185679 2.608208 3.559096 3.871063 2.129736 5.357685 6.288114 3.367488 6.363853 4.104497 4.297584 0.000000 4.919614 7.775662 2.319726 5.927298 5.445078 2.718757 3.759486 2.144051 3.790007 3.761640 5.099763 3.369761 1.080900 4.830005 4.230655 5.086064 6.152012 3.852977 2.136223 6.127741 3.383112 6.119486 3.026542 5.524499 0.000000 5.022264 7.509465 0.967496 4.060240 4.236330 1.978703 3.207767 2.715832 2.459314 3.740339 4.296924 4.064429 2.762103 3.020233 3.252261 5.065829 5.495482 5.072056 4.092946 5.794172 5.085920 4.506078 3.457971 4.489941 2.197239 0.000000 4.936240 6.340816 2.809993 2.063655 3.803792 2.735566 2.917056 4.248876 2.159794 4.018192 2.877681 5.083485 5.160790 1.083784 3.358007 4.844634 3.943809 6.449388 6.510059 4.794193 7.066838 3.242676 4.545672 2.600783 5.016235 3.127699 0.000000 3.020825 8.395685 3.779250 3.807516 2.061032 2.839308 4.081159 2.576996 2.161482 5.165126 4.567892 2.654532 3.380046 3.362710 1.082839 6.386167 5.911307 3.496538 4.077059 6.683155 4.130811 3.239336 5.264402 4.182329 3.926224 3.536425 4.290028 0.000000 5.752843 2.873058 4.779832 7.629930 8.294616 4.664266 3.412130 5.008319 5.966577 2.153201 3.872578 5.448617 5.422558 6.348022 7.119959 1.082460 3.405002 6.201028 6.176877 2.155656 6.535616 8.443046 2.465661 4.953451 5.478687 5.715588 5.794427 7.259534 0.000000 4.653620 2.871983 5.554206 5.621850 6.653807 4.744179 3.406279 5.631822 4.994750 3.866835 2.154398 5.635633 6.836340 4.834204 5.986278 3.405547 1.082431 6.800733 7.831335 2.152417 7.818794 6.427944 4.949751 2.450592 7.158337 6.380425 4.420909 6.505608 4.299172 0.000000 2.781518 8.037176 5.872467 7.399312 5.949005 4.749443 5.122898 3.419414 5.266297 5.456531 5.656919 2.144672 3.854661 6.593999 4.927553 6.255961 6.432594 1.082544 3.390041 6.691447 2.154568 7.052526 5.422276 5.778212 4.935443 6.073395 7.170082 4.076890 6.787390 7.071186 0.000000 5.618489 9.152174 4.712115 7.929891 6.859183 4.693564 5.579441 3.414583 5.674307 5.407251 6.842496 3.849630 2.145042 6.926806 5.683380 6.547603 7.785964 3.389710 1.083581 7.641819 2.153181 7.834313 4.606321 7.265297 2.449692 4.570286 7.270968 4.951175 6.747481 8.773324 4.293818 0.000000 4.835020 9.273123 6.086124 8.549725 7.085144 5.461736 6.114770 3.914900 6.256954 6.101326 7.073592 3.388194 3.398986 7.642893 5.976959 7.047559 7.911566 2.145398 2.158083 7.885967 1.083538 8.239272 5.612669 7.379581 4.283406 6.100835 8.147523 5.028064 7.327684 8.750342 2.479170 2.496044 0.000000 5.910985 9.772419 5.794208 2.065030 2.062678 5.293742 6.118887 6.104138 3.765723 7.474224 5.887762 6.404483 7.009565 3.243265 3.247535 8.444763 7.069047 7.484850 8.011872 8.248895 8.228896 1.084110 7.905297 4.985830 7.136534 5.497080 4.118697 4.114691 9.473092 7.203406 7.915284 8.793374 9.142601 0.000000 C17H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1006999999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,2,1,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3111889 0.1946068 0.1502359 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= 589 589 589 589 589 MxSgAt= 34 MxSgA2= 34. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 594 A 572 A 572 922 594 85 85 1993.5250911684 34 34 34 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 -0.0430348361 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 594 A 572 A 572 922 594 85 85 1993.9317705304 34 34 34 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 -0.0433807194 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 594 A 572 A 572 922 594 85 85 2007.2197514651 34 34 34 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 -0.0439646800 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 594 A 572 A 572 922 594 85 85 1998.7208631309 34 34 34 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 -0.0435793483 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 594 A 572 A 572 922 594 85 85 2002.3949644756 34 34 34 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 -0.0437771856 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 594 A 572 A 572 922 594 85 85 2001.3254304664 34 34 34 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 -0.0438176026 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 594 A 572 A 572 922 594 85 85 2002.0172343490 34 34 34 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 -0.0438326627 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 594 A 572 A 572 922 594 85 85 2002.7185475274 34 34 34 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 -0.0437987513 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 594 A 572 A 572 922 594 85 85 2002.6110213044 34 34 34 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 -0.0437978097 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 594 A 572 A 572 922 594 85 85 2002.4758843681 34 34 34 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 -0.0437920723 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 594 A 572 A 572 922 594 85 85 2002.5049244076 34 34 34 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 -0.0437938579 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= 572 RedAO= T EigKep= 1.05D-06 NBF= 572 NBsUse= 568 1.00D-06 EigRej= 6.69D-07 NBFU= 568 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= 589 589 589 589 589 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1759.96232600035 -1760.17191259531 -0.209586594957 -1760.44124228634 -0.269329691034 -1760.45533669097 -0.014094404627 -1760.46335262682 -0.008015935845 -1760.46371302627 -0.000360399452 -1760.46375569117 -0.000042664899 -1760.46375902781 -0.000003336649 -1760.46375923011 -0.000000202291 -1760.46375928799 -0.000000057888 -1760.46375928928 -0.000000001290 -1760.46375928941 -0.000000000122 -1760.46375928932 0.000000000084 -1760.46375928938 -0.000000000055 -1760.46375928948 -0.000000000103 -1760.46375929 15 1.755286002205e+03 -8.179323212186e+03 2.644571247134e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774152092 LenY= 3773798662 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. -8.91007773e-01 1.79142255e+00 -7.47840328e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003359636 -0.006613984 -0.014574963 -0.014943376 0.001805806 -0.003424268 -0.001452651 -0.002665433 0.016873476 -0.005028326 -0.011371997 0.000231041 0.011738064 0.000478244 -0.004288829 -0.000578104 0.001551078 -0.011667833 -0.001502534 -0.001264286 0.000666262 0.000781826 0.000604070 0.001996744 0.000606715 -0.001125058 0.000581601 0.000759729 0.003555752 0.003623283 0.001641172 -0.003515431 -0.003375246 0.002021788 0.004864851 0.004740076 0.000102823 0.000211477 0.005268320 -0.008975588 0.003161799 0.004369860 0.001347745 0.010073702 0.002756883 -0.002332269 0.002812287 0.003443465 -0.000669076 -0.002823694 -0.004183663 0.001144001 0.002787626 -0.004014631 0.001168731 0.002523070 0.003713677 0.007541008 -0.000657150 0.001688701 0.001855058 0.004371379 -0.001256337 0.005526436 -0.009568127 -0.004015343 0.002009044 -0.000481224 0.000164136 0.000390801 0.000112638 0.000100382 -0.000569872 -0.001523643 0.000212230 0.002113266 -0.000380876 0.001117889 -0.000117909 0.001223260 0.000445502 -0.000770346 0.000547620 -0.000044653 -0.001122144 0.000502370 0.000211103 -0.001026410 -0.000270393 -0.000764054 -0.000104879 -0.000190548 -0.001044527 0.000449578 0.000931374 0.001248782 0.000699904 0.001473445 -0.000310480 0.000655433 -0.001140002 -0.000488587 0.016873476 0.004383529 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1760.46743448394 -1760.46749914471 -0.000064660774 -1760.46749884198 0.000000302730 -1760.46749990381 -0.000001061829 -1760.46749992247 -0.000000018658 -1760.46749993131 -0.000000008837 -1760.46749993174 -0.000000000435 -1760.46749993194 -0.000000000204 -1760.46749993184 0.000000000106 -1760.46749993184 -0.000000000003 -1760.46749993 10 1.754671165868e+03 -8.145755211970e+03 2.628150251293e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774152092 LenY= 3773798662 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) PT98249.400S Thu Nov 18 11:39:18 2021 -1.15398479e+00 1.69766079e+00 -7.94703880e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1760.4674999 6.523E-9 2.519E-5 -8.4177059,3.4924029,4.925303,8.8629266,5.8083837,4.1173922 C01 [X(C17H12Cl2N2O1)] 1.2432586 1.5328399 0.9746781 0.000002422 -0.000003152 0.000012398 0.000009980 0.000005234 0.000000931 0.000015949 0.000048719 -0.000048717 -0.000034116 0.000019148 -0.000038008 -0.000039866 -0.000049177 -0.000030691 -0.000039434 -0.000043709 0.000067721 0.000032991 0.000005174 0.000005009 0.000009836 0.000039867 -0.000050954 0.000003548 -0.000019249 -0.000040043 0.000007348 -0.000012864 -0.000003765 -0.000001612 0.000000209 0.000004243 0.000000472 0.000004386 0.000054432 0.000005092 -0.000003842 0.000011773 0.000030837 0.000014596 -0.000008588 -0.000037980 0.000012813 0.000019266 -0.000018722 -0.000004073 -0.000013117 0.000000374 0.000005227 -0.000007261 0.000005544 0.000003444 -0.000008164 0.000001725 -0.000007563 -0.000006723 0.000024335 0.000017811 0.000014618 -0.000003047 -0.000015141 0.000009151 0.000074571 0.000031991 0.000120648 0.000002160 0.000000130 -0.000001065 0.000002404 0.000005389 -0.000004624 0.000000198 -0.000012030 -0.000003351 -0.000027364 -0.000023381 -0.000007851 -0.000014124 -0.000007401 -0.000000418 0.000012839 -0.000008592 -0.000001078 0.000002674 0.000002970 -0.000004088 -0.000005352 0.000008461 0.000001059 0.000003270 -0.000000395 0.000003436 -0.000000969 -0.000005581 0.000001462 0.000008804 -0.000007280 0.000001276 -0.000034785 -0.000002139 -0.000048915 319.1006999999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,2,1,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS25 PAULAPLA Optimization fenarimol CONF16 water EM64L-G16RevC.01 96 C1[X(C17H12Cl2N2O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1006999999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,2,1,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization fenarimol CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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/fenarimol/water/CONF16/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 21 22 12 20 6 26 14 22 15 22 7 8 9 10 11 12 13 14 15 16 23 17 24 18 19 25 27 28 20 29 20 30 21 31 21 32 33 34 1.7711 1.7672 1.4439 0.9675 1.3366 1.3372 1.3416 1.3327 1.5403 1.548 1.5311 1.4 1.3941 1.4041 1.3999 1.3968 1.3906 1.3905 1.083 1.3949 1.0814 1.3921 1.3925 1.0809 1.0838 1.0828 1.3917 1.0825 1.3881 1.0824 1.3914 1.0825 1.3913 1.0836 1.0835 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 6 14 15 3 3 3 7 7 8 6 6 10 6 6 12 6 6 14 7 7 16 7 7 17 1 1 8 8 8 19 4 4 9 5 5 9 10 10 20 11 11 20 12 12 21 13 13 21 2 2 16 18 18 19 4 4 5 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 20 20 20 21 21 21 22 22 22 26 22 22 7 8 9 8 9 9 10 11 11 12 13 13 14 15 15 16 23 23 17 24 24 8 18 18 19 25 25 9 27 27 9 28 28 20 29 29 20 30 30 21 31 31 21 32 32 16 17 17 19 33 33 5 34 34 108.6697 116.0592 116.2846 103.7693 110.4265 106.1289 108.5406 114.6846 112.8569 117.2216 124.0492 118.7253 123.8639 119.5862 116.5108 119.6803 124.3844 115.5918 121.1745 119.8543 118.9711 120.9417 120.9553 118.0946 121.7433 116.0289 122.2236 122.0285 119.0386 118.9291 122.8388 116.6109 120.5491 122.6305 116.0402 121.3249 118.7283 120.5688 120.7025 118.9798 120.3137 120.7056 119.7563 119.6259 120.6178 120.0389 119.5458 120.4149 119.2253 119.3289 121.4452 119.4416 119.6731 120.8852 126.5312 116.6576 116.8069 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 26 26 26 22 22 14 14 22 22 15 15 3 3 8 8 9 9 3 3 7 7 9 9 3 3 7 7 8 8 6 6 11 11 6 6 10 10 6 6 13 13 6 6 12 12 6 6 15 15 6 6 14 14 7 7 23 23 7 7 24 24 1 1 8 8 8 8 25 25 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 14 14 22 22 15 15 22 22 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 9 27 5 34 9 28 4 34 10 11 10 11 10 11 12 13 12 13 12 13 14 15 14 15 14 15 16 23 16 23 17 24 17 24 1 18 1 18 19 25 19 25 4 27 4 27 5 28 5 28 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 17 2 17 2 16 2 16 19 33 19 33 18 33 18 33 172.0617 -71.7952 50.8324 0.9749 -178.6335 1.2876 -179.4939 -0.392 178.8535 -1.5754 179.2071 54.4487 -126.2822 -63.0153 116.2539 169.7524 -10.9784 -175.484 2.1574 -62.3557 115.2857 65.9162 -116.4424 58.1299 -114.8349 -55.7988 131.2365 179.2051 6.2404 -179.8456 0.2972 0.8449 -179.0122 179.9921 -1.0873 -0.7491 178.1716 -2.9166 177.8631 179.3755 0.1552 -177.9696 1.3174 -0.1582 179.1288 -176.2129 3.3806 -2.6478 176.9457 175.5587 -3.6476 2.3346 -176.8717 -0.4239 179.8109 179.4345 -0.3308 0.2393 179.8947 -178.7114 0.944 -179.4196 0.5492 -0.1575 179.8113 0.1645 179.9652 -179.1233 0.6775 -179.8461 -0.1066 -0.0812 179.6583 179.9373 0.1981 0.2833 -179.4558 0.154 -179.8646 -179.8145 0.1669 -0.1576 179.8612 -179.9567 0.0621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00157 0.00705 0.01094 0.01277 0.01388 0.01507 0.01610 0.01730 0.01758 0.01769 0.01870 0.01954 0.02132 0.02154 0.02176 0.02378 0.02477 0.02566 0.02592 0.02674 0.02732 0.02884 0.02899 0.02942 0.03048 0.03860 0.04099 0.05300 0.06033 0.06166 0.08863 0.09881 0.10816 0.11315 0.11641 0.11706 0.12071 0.12100 0.12311 0.12421 0.12825 0.13777 0.13914 0.14784 0.15140 0.16517 0.17754 0.18186 0.18627 0.19081 0.19251 0.19271 0.20014 0.20375 0.21137 0.22492 0.23674 0.23876 0.24736 0.24737 0.25295 0.26241 0.27623 0.29077 0.29763 0.31118 0.32146 0.35152 0.35766 0.35844 0.35908 0.35943 0.36066 0.36175 0.36200 0.36258 0.36377 0.36881 0.37209 0.39473 0.41319 0.42460 0.43118 0.43719 0.44976 0.45386 0.46243 0.46431 0.46759 0.49664 0.50195 0.50480 0.51004 0.51195 0.56527 0.58200 Angle between quadratic step and forces= 65.25 degrees. 1 2 0.00049992 0.00000033 0.00000030 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.34682 3.33959 2.72858 1.82830 2.52573 2.52701 2.53521 2.51849 2.91074 2.92538 2.89329 2.64568 2.63455 2.65335 2.64539 2.63966 2.62785 2.62771 2.04658 2.63591 2.04356 2.63061 2.63138 2.04261 2.04805 2.04627 2.62992 2.04555 2.62311 2.04550 2.62935 2.04571 2.62911 2.04767 2.04759 2.04867 1.89664 2.02561 2.02955 1.81112 1.92731 1.85230 1.89439 2.00162 1.96973 2.04590 2.16507 2.07215 2.16183 2.08717 2.03350 2.08882 2.17092 2.01746 2.11489 2.09185 2.07644 2.11083 2.11107 2.06114 2.12482 2.02509 2.13320 2.12980 2.07762 2.07570 2.14394 2.03524 2.10398 2.14031 2.02528 2.11752 2.07220 2.10432 2.10666 2.07659 2.09987 2.10671 2.09014 2.08787 2.10518 2.09507 2.08647 2.10164 2.08087 2.08268 2.11962 2.08465 2.08869 2.10985 2.20839 2.03606 2.03866 3.00304 -1.25306 0.88719 0.01702 -3.11774 0.02247 -3.13276 -0.00684 3.12158 -0.02750 3.12775 0.95031 -2.20404 -1.09982 2.02901 2.96274 -0.19161 -3.06277 0.03765 -1.08831 2.01212 1.15046 -2.03230 1.01456 -2.00425 -0.97387 2.29051 3.12772 0.10891 -3.13890 0.00519 0.01475 -3.12435 3.14145 -0.01898 -0.01307 3.10968 -0.05090 3.10430 3.13069 0.00271 -3.10616 0.02299 -0.00276 3.12639 -3.07550 0.05900 -0.04621 3.08828 3.06408 -0.06366 0.04075 -3.08699 -0.00740 3.13829 3.13172 -0.00577 0.00418 3.13975 -3.11910 0.01648 -3.13146 0.00958 -0.00275 3.13830 0.00287 3.14099 -3.12629 0.01182 -3.13891 -0.00186 -0.00142 3.13563 3.14050 0.00346 0.00495 -3.13210 0.00269 -3.13923 -3.13836 0.00291 -0.00275 3.13917 -3.14084 0.00108 -0.00001 -0.00001 -0.00006 -0.00002 -0.00003 -0.00001 0.00001 -0.00005 -0.00006 0.00001 -0.00000 -0.00002 -0.00001 -0.00005 -0.00001 -0.00003 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00003 0.00005 -0.00001 -0.00001 0.00003 -0.00005 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00026 -0.00006 -0.00007 0.00002 0.00006 -0.00012 -0.00016 0.00015 -0.00001 -0.00004 0.00001 -0.00015 -0.00001 -0.00002 -0.00009 0.00001 -0.00000 -0.00003 -0.00000 -0.00000 -0.00002 -0.00002 0.00003 0.00000 -0.00008 -0.00001 -0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00010 -0.00003 0.00003 0.00000 -0.00012 0.00024 0.00007 -0.00015 -0.00004 -0.00000 -0.00001 0.00001 0.00009 -0.00012 0.00004 -0.00008 0.00006 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00007 -0.00000 0.00007 -0.00007 -0.00005 0.00012 0.00002 -0.00004 0.00002 -0.00006 -0.00008 0.00013 -0.00004 0.00003 0.00001 -0.00003 0.00007 -0.00004 -0.00009 0.00004 0.00005 0.00002 0.00000 -0.00002 -0.00002 -0.00004 0.00006 0.00003 -0.00003 -0.00000 0.00001 -0.00005 0.00005 -0.00220 -0.00217 -0.00214 0.00029 0.00005 -0.00049 0.00090 -0.00026 -0.00016 0.00048 -0.00092 -0.00052 -0.00030 -0.00042 -0.00019 -0.00030 -0.00008 0.00058 0.00066 0.00056 0.00064 0.00038 0.00045 -0.00003 -0.00008 -0.00011 -0.00016 -0.00003 -0.00008 0.00023 0.00023 0.00002 0.00002 -0.00025 -0.00033 -0.00003 -0.00010 -0.00031 -0.00010 -0.00038 -0.00017 0.00009 0.00013 0.00016 0.00021 -0.00016 0.00008 -0.00011 0.00013 0.00014 0.00004 0.00010 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00007 0.00007 0.00014 0.00028 0.00025 0.00008 0.00005 -0.00005 -0.00008 -0.00010 -0.00013 -0.00012 -0.00006 -0.00010 -0.00005 0.00011 0.00005 0.00003 -0.00002 0.00004 -0.00008 0.00006 -0.00005 -0.00005 0.00006 -0.00002 0.00010 0.00001 -0.00001 -0.00026 -0.00006 -0.00007 0.00002 0.00006 -0.00012 -0.00016 0.00015 -0.00001 -0.00004 0.00001 -0.00015 -0.00001 -0.00002 -0.00009 0.00001 -0.00000 -0.00003 -0.00000 -0.00000 -0.00002 -0.00002 0.00003 0.00000 -0.00008 -0.00001 -0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00010 -0.00003 0.00003 0.00000 -0.00012 0.00024 0.00007 -0.00015 -0.00004 -0.00000 -0.00001 0.00001 0.00009 -0.00012 0.00004 -0.00008 0.00006 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00007 -0.00000 0.00007 -0.00007 -0.00005 0.00012 0.00002 -0.00004 0.00002 -0.00006 -0.00008 0.00013 -0.00004 0.00003 0.00001 -0.00003 0.00007 -0.00004 -0.00009 0.00004 0.00005 0.00002 0.00000 -0.00002 -0.00002 -0.00004 0.00006 0.00003 -0.00003 -0.00000 0.00001 -0.00005 0.00005 -0.00220 -0.00217 -0.00214 0.00029 0.00005 -0.00049 0.00090 -0.00026 -0.00016 0.00048 -0.00092 -0.00052 -0.00030 -0.00042 -0.00019 -0.00030 -0.00008 0.00058 0.00066 0.00056 0.00064 0.00038 0.00045 -0.00003 -0.00008 -0.00011 -0.00016 -0.00003 -0.00008 0.00023 0.00023 0.00002 0.00002 -0.00025 -0.00033 -0.00003 -0.00010 -0.00031 -0.00010 -0.00038 -0.00017 0.00009 0.00013 0.00016 0.00021 -0.00016 0.00008 -0.00011 0.00013 0.00014 0.00004 0.00010 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00007 0.00007 0.00014 0.00028 0.00025 0.00008 0.00005 -0.00005 -0.00008 -0.00010 -0.00013 -0.00012 -0.00006 -0.00010 -0.00005 0.00011 0.00005 0.00003 -0.00002 0.00004 -0.00008 0.00006 -0.00005 -0.00005 0.00006 -0.00002 0.00010 3.34682 3.33958 2.72831 1.82825 2.52566 2.52703 2.53527 2.51837 2.91058 2.92553 2.89328 2.64564 2.63456 2.65320 2.64539 2.63963 2.62777 2.62773 2.04658 2.63588 2.04355 2.63061 2.63136 2.04259 2.04809 2.04627 2.62984 2.04554 2.62311 2.04549 2.62933 2.04571 2.62911 2.04766 2.04759 2.04868 1.89675 2.02559 2.02958 1.81112 1.92719 1.85254 1.89446 2.00147 1.96969 2.04590 2.16506 2.07216 2.16192 2.08705 2.03353 2.08873 2.17098 2.01748 2.11490 2.09183 2.07645 2.11082 2.11105 2.06117 2.12475 2.02508 2.13327 2.12973 2.07756 2.07582 2.14396 2.03521 2.10400 2.14025 2.02521 2.11765 2.07216 2.10435 2.10667 2.07656 2.09994 2.10667 2.09005 2.08790 2.10523 2.09509 2.08647 2.10162 2.08086 2.08264 2.11968 2.08468 2.08866 2.10985 2.20840 2.03601 2.03871 3.00084 -1.25524 0.88506 0.01730 -3.11769 0.02198 -3.13186 -0.00710 3.12142 -0.02702 3.12684 0.94979 -2.20434 -1.10024 2.02882 2.96244 -0.19169 -3.06219 0.03831 -1.08775 2.01275 1.15083 -2.03185 1.01453 -2.00432 -0.97398 2.29035 3.12768 0.10883 -3.13867 0.00542 0.01476 -3.12434 3.14120 -0.01931 -0.01310 3.10958 -0.05121 3.10420 3.13031 0.00254 -3.10607 0.02313 -0.00260 3.12660 -3.07566 0.05908 -0.04632 3.08841 3.06422 -0.06363 0.04084 -3.08700 -0.00737 3.13830 3.13175 -0.00576 0.00417 3.13982 -3.11903 0.01661 -3.13119 0.00984 -0.00267 3.13835 0.00282 3.14090 -3.12639 0.01169 -3.13902 -0.00192 -0.00152 3.13558 3.14061 0.00351 0.00498 -3.13212 0.00272 -3.13931 -3.13829 0.00286 -0.00280 3.13923 -3.14085 0.00118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000014 0.002168 0.000500 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.711382e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 594 A 572 A 572 922 594 85 85 2002.5049244076 34 34 34 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 -0.0437938579 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.341274 0.000000 4.635980 6.550315 0.000000 5.156146 7.995666 4.144805 0.000000 4.255590 8.986036 4.547520 2.384549 0.000000 3.206864 6.089691 1.443900 3.782127 3.819953 0.000000 3.264712 4.551513 2.348630 4.404007 4.888311 1.540297 0.000000 2.779341 6.715280 2.457947 4.964776 4.273984 1.548047 2.507062 0.000000 3.337074 6.925692 2.378500 2.400501 2.396983 1.531062 2.585811 2.565519 0.000000 4.140791 4.021194 2.803375 5.706235 6.194774 2.511073 1.400033 3.031597 3.853182 0.000000 3.281702 4.025529 3.509723 4.201705 4.963705 2.592455 1.394143 3.591941 2.979572 2.404139 0.000000 1.771060 6.822587 3.790682 5.533020 4.487803 2.605816 3.140955 1.404092 3.250204 3.700241 3.855372 0.000000 4.046824 7.563246 2.746924 5.925046 5.157143 2.548732 3.546924 1.399881 3.610146 3.661000 4.805353 2.384504 0.000000 4.396545 6.957832 2.916111 1.336560 2.720923 2.532448 3.120254 3.865854 1.396847 4.389298 3.127439 4.579821 4.843187 0.000000 3.301862 8.059374 3.458753 2.726023 1.341577 2.585092 3.762014 2.934308 1.390599 4.997040 4.080162 3.252658 3.875953 2.358615 0.000000 4.883432 2.731583 4.107462 6.621528 7.309690 3.811559 2.430873 4.319660 5.010425 1.390526 2.790124 4.746907 4.961675 5.360574 6.176903 0.000000 4.172626 2.730030 4.624463 5.369969 6.293474 3.867412 2.426727 4.734083 4.370525 2.784425 1.394862 4.870019 5.865519 4.380511 5.457454 2.424701 0.000000 2.690399 7.723561 4.897319 6.811161 5.480490 3.888268 4.415438 2.448215 4.550265 4.716337 5.159753 1.392058 2.772248 5.915366 4.332646 5.669267 6.046316 0.000000 4.534945 8.389240 4.134393 7.134887 6.043802 3.848101 4.713669 2.442584 4.814526 4.683901 5.907764 2.766149 1.392468 6.122093 4.820272 5.850524 6.878657 2.403045 0.000000 4.879855 1.767234 4.844510 6.459508 7.331908 4.322737 2.784280 5.010230 5.198004 2.393886 2.397627 5.232544 5.912010 5.336598 6.348986 1.391692 1.388091 6.255633 6.837516 0.000000 4.001836 8.464166 5.037325 7.525324 6.189276 4.378271 5.071829 2.831391 5.203215 5.138280 6.059362 2.407574 2.411257 6.581839 5.016110 6.166799 6.959756 1.391393 1.391265 6.991660 0.000000 5.023937 8.888423 4.753761 1.337237 1.332726 4.209766 5.069879 5.051767 2.681704 6.416286 4.938092 5.419248 5.983852 2.268240 2.271455 7.426008 6.184619 6.555411 7.031982 7.307145 7.287390 0.000000 4.606885 4.868162 2.617644 6.190683 6.495392 2.678544 2.154655 2.873436 4.177884 1.083002 3.388381 3.738413 3.072935 4.856327 5.231233 2.136660 3.867365 4.564660 4.031588 3.372938 4.689514 6.827917 0.000000 3.136976 4.859696 3.870885 3.447916 4.224949 2.834427 2.159635 3.871911 2.634260 3.394823 1.081403 4.015800 5.185679 2.608208 3.559096 3.871063 2.129736 5.357685 6.288114 3.367488 6.363853 4.104497 4.297584 0.000000 4.919614 7.775662 2.319726 5.927298 5.445078 2.718757 3.759486 2.144051 3.790007 3.761640 5.099763 3.369761 1.080900 4.830005 4.230655 5.086064 6.152012 3.852977 2.136223 6.127741 3.383112 6.119486 3.026542 5.524499 0.000000 5.022264 7.509465 0.967496 4.060240 4.236330 1.978703 3.207767 2.715832 2.459314 3.740339 4.296924 4.064429 2.762103 3.020233 3.252261 5.065829 5.495482 5.072056 4.092946 5.794172 5.085920 4.506078 3.457971 4.489941 2.197239 0.000000 4.936240 6.340816 2.809993 2.063655 3.803792 2.735566 2.917056 4.248876 2.159794 4.018192 2.877681 5.083485 5.160790 1.083784 3.358007 4.844634 3.943809 6.449388 6.510059 4.794193 7.066838 3.242676 4.545672 2.600783 5.016235 3.127699 0.000000 3.020825 8.395685 3.779250 3.807516 2.061032 2.839308 4.081159 2.576996 2.161482 5.165126 4.567892 2.654532 3.380046 3.362710 1.082839 6.386167 5.911307 3.496538 4.077059 6.683155 4.130811 3.239336 5.264402 4.182329 3.926224 3.536425 4.290028 0.000000 5.752843 2.873058 4.779832 7.629930 8.294616 4.664266 3.412130 5.008319 5.966577 2.153201 3.872578 5.448617 5.422558 6.348022 7.119959 1.082460 3.405002 6.201028 6.176877 2.155656 6.535616 8.443046 2.465661 4.953451 5.478687 5.715588 5.794427 7.259534 0.000000 4.653620 2.871983 5.554206 5.621850 6.653807 4.744179 3.406279 5.631822 4.994750 3.866835 2.154398 5.635633 6.836340 4.834204 5.986278 3.405547 1.082431 6.800733 7.831335 2.152417 7.818794 6.427944 4.949751 2.450592 7.158337 6.380425 4.420909 6.505608 4.299172 0.000000 2.781518 8.037176 5.872467 7.399312 5.949005 4.749443 5.122898 3.419414 5.266297 5.456531 5.656919 2.144672 3.854661 6.593999 4.927553 6.255961 6.432594 1.082544 3.390041 6.691447 2.154568 7.052526 5.422276 5.778212 4.935443 6.073395 7.170082 4.076890 6.787390 7.071186 0.000000 5.618489 9.152174 4.712115 7.929891 6.859183 4.693564 5.579441 3.414583 5.674307 5.407251 6.842496 3.849630 2.145042 6.926806 5.683380 6.547603 7.785964 3.389710 1.083581 7.641819 2.153181 7.834313 4.606321 7.265297 2.449692 4.570286 7.270968 4.951175 6.747481 8.773324 4.293818 0.000000 4.835020 9.273123 6.086124 8.549725 7.085144 5.461736 6.114770 3.914900 6.256954 6.101326 7.073592 3.388194 3.398986 7.642893 5.976959 7.047559 7.911566 2.145398 2.158083 7.885967 1.083538 8.239272 5.612669 7.379581 4.283406 6.100835 8.147523 5.028064 7.327684 8.750342 2.479170 2.496044 0.000000 5.910985 9.772419 5.794208 2.065030 2.062678 5.293742 6.118887 6.104138 3.765723 7.474224 5.887762 6.404483 7.009565 3.243265 3.247535 8.444763 7.069047 7.484850 8.011872 8.248895 8.228896 1.084110 7.905297 4.985830 7.136534 5.497080 4.118697 4.114691 9.473092 7.203406 7.915284 8.793374 9.142601 0.000000 C17H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1006999999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,2,1,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3111889 0.1946068 0.1502359 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= 572 RedAO= T EigKep= 1.05D-06 NBF= 572 NBsUse= 568 1.00D-06 EigRej= 6.69D-07 NBFU= 568 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= 590 589 589 589 590 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1760.46749993173 -1760.46749993 1 1.754671165802e+03 -8.145755209969e+03 2.628150249358e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774152092 LenY= 3773798662 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10469 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.11D-14 1.00D-09 XBig12= 2.72D+02 6.75D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.11D-14 1.00D-09 XBig12= 4.72D+01 8.75D-01. 102 vectors produced by pass 2 Test12= 4.11D-14 1.00D-09 XBig12= 3.51D-01 4.23D-02. 102 vectors produced by pass 3 Test12= 4.11D-14 1.00D-09 XBig12= 2.41D-03 4.04D-03. 102 vectors produced by pass 4 Test12= 4.11D-14 1.00D-09 XBig12= 7.19D-06 2.46D-04. 101 vectors produced by pass 5 Test12= 4.11D-14 1.00D-09 XBig12= 1.43D-08 1.20D-05. 50 vectors produced by pass 6 Test12= 4.11D-14 1.00D-09 XBig12= 2.61D-11 3.91D-07. 3 vectors produced by pass 7 Test12= 4.11D-14 1.00D-09 XBig12= 4.42D-14 2.25D-08. 1 vectors produced by pass 8 Test12= 4.11D-14 1.00D-09 XBig12= 8.60D-17 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 665 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 341.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.971 -16.532 361.899 0.750 -33.155 307.078 375.406 -19.692 386.437 -0.900 -38.273 344.478 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT81074.300S Thu Nov 18 13:04:02 2021 -1.15398461e+00 1.69766062e+00 -7.94704042e-01 3.56970868e+02 -1.65321808e+01 3.61898579e+02 7.49781125e-01 -3.31550990e+01 3.07077803e+02 -7.6022 0.0008 0.0016 0.0017 5.9217 12.2781 26.0271 39.8042 58.8183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7132 39.7851 58.7652 65.9038 77.6711 96.7205 135.6959 151.1137 188.9972 200.4613 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-0.000005582 0.000001461 0.000008804 -0.000007282 0.000001276 -0.000034782 -0.000002139 -0.000048917 319.1006999999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,2,1,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 18-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C17H12Cl2N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1006999999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,2,1,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenarimol/water/CONF16/opt-b3 #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 fenarimol CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 594 A 572 A 572 922 594 85 85 2002.5049244076 34 34 34 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 -0.0437938579 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.341274 0.000000 4.635980 6.550315 0.000000 5.156146 7.995666 4.144805 0.000000 4.255590 8.986036 4.547520 2.384549 0.000000 3.206864 6.089691 1.443900 3.782127 3.819953 0.000000 3.264712 4.551513 2.348630 4.404007 4.888311 1.540297 0.000000 2.779341 6.715280 2.457947 4.964776 4.273984 1.548047 2.507062 0.000000 3.337074 6.925692 2.378500 2.400501 2.396983 1.531062 2.585811 2.565519 0.000000 4.140791 4.021194 2.803375 5.706235 6.194774 2.511073 1.400033 3.031597 3.853182 0.000000 3.281702 4.025529 3.509723 4.201705 4.963705 2.592455 1.394143 3.591941 2.979572 2.404139 0.000000 1.771060 6.822587 3.790682 5.533020 4.487803 2.605816 3.140955 1.404092 3.250204 3.700241 3.855372 0.000000 4.046824 7.563246 2.746924 5.925046 5.157143 2.548732 3.546924 1.399881 3.610146 3.661000 4.805353 2.384504 0.000000 4.396545 6.957832 2.916111 1.336560 2.720923 2.532448 3.120254 3.865854 1.396847 4.389298 3.127439 4.579821 4.843187 0.000000 3.301862 8.059374 3.458753 2.726023 1.341577 2.585092 3.762014 2.934308 1.390599 4.997040 4.080162 3.252658 3.875953 2.358615 0.000000 4.883432 2.731583 4.107462 6.621528 7.309690 3.811559 2.430873 4.319660 5.010425 1.390526 2.790124 4.746907 4.961675 5.360574 6.176903 0.000000 4.172626 2.730030 4.624463 5.369969 6.293474 3.867412 2.426727 4.734083 4.370525 2.784425 1.394862 4.870019 5.865519 4.380511 5.457454 2.424701 0.000000 2.690399 7.723561 4.897319 6.811161 5.480490 3.888268 4.415438 2.448215 4.550265 4.716337 5.159753 1.392058 2.772248 5.915366 4.332646 5.669267 6.046316 0.000000 4.534945 8.389240 4.134393 7.134887 6.043802 3.848101 4.713669 2.442584 4.814526 4.683901 5.907764 2.766149 1.392468 6.122093 4.820272 5.850524 6.878657 2.403045 0.000000 4.879855 1.767234 4.844510 6.459508 7.331908 4.322737 2.784280 5.010230 5.198004 2.393886 2.397627 5.232544 5.912010 5.336598 6.348986 1.391692 1.388091 6.255633 6.837516 0.000000 4.001836 8.464166 5.037325 7.525324 6.189276 4.378271 5.071829 2.831391 5.203215 5.138280 6.059362 2.407574 2.411257 6.581839 5.016110 6.166799 6.959756 1.391393 1.391265 6.991660 0.000000 5.023937 8.888423 4.753761 1.337237 1.332726 4.209766 5.069879 5.051767 2.681704 6.416286 4.938092 5.419248 5.983852 2.268240 2.271455 7.426008 6.184619 6.555411 7.031982 7.307145 7.287390 0.000000 4.606885 4.868162 2.617644 6.190683 6.495392 2.678544 2.154655 2.873436 4.177884 1.083002 3.388381 3.738413 3.072935 4.856327 5.231233 2.136660 3.867365 4.564660 4.031588 3.372938 4.689514 6.827917 0.000000 3.136976 4.859696 3.870885 3.447916 4.224949 2.834427 2.159635 3.871911 2.634260 3.394823 1.081403 4.015800 5.185679 2.608208 3.559096 3.871063 2.129736 5.357685 6.288114 3.367488 6.363853 4.104497 4.297584 0.000000 4.919614 7.775662 2.319726 5.927298 5.445078 2.718757 3.759486 2.144051 3.790007 3.761640 5.099763 3.369761 1.080900 4.830005 4.230655 5.086064 6.152012 3.852977 2.136223 6.127741 3.383112 6.119486 3.026542 5.524499 0.000000 5.022264 7.509465 0.967496 4.060240 4.236330 1.978703 3.207767 2.715832 2.459314 3.740339 4.296924 4.064429 2.762103 3.020233 3.252261 5.065829 5.495482 5.072056 4.092946 5.794172 5.085920 4.506078 3.457971 4.489941 2.197239 0.000000 4.936240 6.340816 2.809993 2.063655 3.803792 2.735566 2.917056 4.248876 2.159794 4.018192 2.877681 5.083485 5.160790 1.083784 3.358007 4.844634 3.943809 6.449388 6.510059 4.794193 7.066838 3.242676 4.545672 2.600783 5.016235 3.127699 0.000000 3.020825 8.395685 3.779250 3.807516 2.061032 2.839308 4.081159 2.576996 2.161482 5.165126 4.567892 2.654532 3.380046 3.362710 1.082839 6.386167 5.911307 3.496538 4.077059 6.683155 4.130811 3.239336 5.264402 4.182329 3.926224 3.536425 4.290028 0.000000 5.752843 2.873058 4.779832 7.629930 8.294616 4.664266 3.412130 5.008319 5.966577 2.153201 3.872578 5.448617 5.422558 6.348022 7.119959 1.082460 3.405002 6.201028 6.176877 2.155656 6.535616 8.443046 2.465661 4.953451 5.478687 5.715588 5.794427 7.259534 0.000000 4.653620 2.871983 5.554206 5.621850 6.653807 4.744179 3.406279 5.631822 4.994750 3.866835 2.154398 5.635633 6.836340 4.834204 5.986278 3.405547 1.082431 6.800733 7.831335 2.152417 7.818794 6.427944 4.949751 2.450592 7.158337 6.380425 4.420909 6.505608 4.299172 0.000000 2.781518 8.037176 5.872467 7.399312 5.949005 4.749443 5.122898 3.419414 5.266297 5.456531 5.656919 2.144672 3.854661 6.593999 4.927553 6.255961 6.432594 1.082544 3.390041 6.691447 2.154568 7.052526 5.422276 5.778212 4.935443 6.073395 7.170082 4.076890 6.787390 7.071186 0.000000 5.618489 9.152174 4.712115 7.929891 6.859183 4.693564 5.579441 3.414583 5.674307 5.407251 6.842496 3.849630 2.145042 6.926806 5.683380 6.547603 7.785964 3.389710 1.083581 7.641819 2.153181 7.834313 4.606321 7.265297 2.449692 4.570286 7.270968 4.951175 6.747481 8.773324 4.293818 0.000000 4.835020 9.273123 6.086124 8.549725 7.085144 5.461736 6.114770 3.914900 6.256954 6.101326 7.073592 3.388194 3.398986 7.642893 5.976959 7.047559 7.911566 2.145398 2.158083 7.885967 1.083538 8.239272 5.612669 7.379581 4.283406 6.100835 8.147523 5.028064 7.327684 8.750342 2.479170 2.496044 0.000000 5.910985 9.772419 5.794208 2.065030 2.062678 5.293742 6.118887 6.104138 3.765723 7.474224 5.887762 6.404483 7.009565 3.243265 3.247535 8.444763 7.069047 7.484850 8.011872 8.248895 8.228896 1.084110 7.905297 4.985830 7.136534 5.497080 4.118697 4.114691 9.473092 7.203406 7.915284 8.793374 9.142601 0.000000 C17H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1006999999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,2,1,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3111889 0.1946068 0.1502359 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= 572 RedAO= T EigKep= 1.05D-06 NBF= 572 NBsUse= 568 1.00D-06 EigRej= 6.69D-07 NBFU= 568 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= 589 589 589 589 589 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1760.46749993190 -1760.46749993 1 1.754671165943e+03 -8.145755210993e+03 2.628150250241e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774152092 LenY= 3773798662 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. PT824.900S Thu Nov 18 13:05:03 2021 GINC-BELVIS25 PAULAPLA 18-Nov-2021 0 Wavefunction fenarimol CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1760.4674999 RMSD=5.191e-09 Dipole=1.2432586,1.5328401,0.9746779 Quadrupole=-8.4177034,3.4923999,4.9253035,8.8629252,5.8083823,4.117392 PG=C01 [X(C17H12Cl2N2O1)] 0 0.7641592006 0.7993168442 -2.1328199281 0 -5.3643802837 0.3448859233 -0.5687716096 0 0.459883762 -0.4391628968 2.3242974544 0 1.4415462226 -3.7975342233 0.1023419305 0 3.1882259381 -2.4071938065 -0.7355946906 0 0.5190459639 -0.2171510738 0.8987949545 0 -0.9604821883 -0.1256559215 0.4802970278 0 1.2023715121 1.137356663 0.5908607252 0 1.2764307368 -1.4120300227 0.3133165555 0 -1.7589726194 0.8089035271 1.150449868 0 -1.5367051806 -0.9008546336 -0.5250232723 0 1.3258513423 1.6757798753 -0.700002289 0 1.694999862 1.9180131311 1.6432674004 0 0.7932145546 -2.7061418389 0.520578843 0 2.5155950766 -1.326500474 -0.3119220889 0 -3.1063295606 0.9581193345 0.8407318512 0 -2.8859660187 -0.7644560064 -0.8514119324 0 1.9087608157 2.9181797723 -0.9334222952 0 2.2810336968 3.162676751 1.4279878136 0 -3.6543039265 0.1632579281 -0.1616285688 0 2.3882028228 3.6679329555 0.136148203 0 2.6070770258 -3.5867030678 -0.5183766962 0 -1.3262834393 1.4319279594 1.9234398415 0 -0.9465465706 -1.6126915242 -1.085766542 0 1.6080429264 1.5490879099 2.6555313028 0 1.3518990526 -0.6331440918 2.644810893 0 -0.1413294841 -2.8677790182 1.0450673713 0 3.0001275802 -0.3716201008 -0.4730811441 0 -3.7153696083 1.6817077563 1.367238486 0 -3.3224846777 -1.3703970257 -1.6349575277 0 1.9850714515 3.291615803 -1.9466465929 0 2.6485158992 3.7335141962 2.2725289967 0 2.8396840858 4.6357773371 -0.0468698937 0 3.1371384454 -4.4649051133 -0.8692203523 Gaussian 16 18-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C17H12Cl2N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1006999999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,2,1,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenarimol/water/CONF16/opt-b3 #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 fenarimol CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 594 A 572 A 572 922 594 85 85 2002.5049244076 34 34 34 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 -0.0437938579 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.341274 0.000000 4.635980 6.550315 0.000000 5.156146 7.995666 4.144805 0.000000 4.255590 8.986036 4.547520 2.384549 0.000000 3.206864 6.089691 1.443900 3.782127 3.819953 0.000000 3.264712 4.551513 2.348630 4.404007 4.888311 1.540297 0.000000 2.779341 6.715280 2.457947 4.964776 4.273984 1.548047 2.507062 0.000000 3.337074 6.925692 2.378500 2.400501 2.396983 1.531062 2.585811 2.565519 0.000000 4.140791 4.021194 2.803375 5.706235 6.194774 2.511073 1.400033 3.031597 3.853182 0.000000 3.281702 4.025529 3.509723 4.201705 4.963705 2.592455 1.394143 3.591941 2.979572 2.404139 0.000000 1.771060 6.822587 3.790682 5.533020 4.487803 2.605816 3.140955 1.404092 3.250204 3.700241 3.855372 0.000000 4.046824 7.563246 2.746924 5.925046 5.157143 2.548732 3.546924 1.399881 3.610146 3.661000 4.805353 2.384504 0.000000 4.396545 6.957832 2.916111 1.336560 2.720923 2.532448 3.120254 3.865854 1.396847 4.389298 3.127439 4.579821 4.843187 0.000000 3.301862 8.059374 3.458753 2.726023 1.341577 2.585092 3.762014 2.934308 1.390599 4.997040 4.080162 3.252658 3.875953 2.358615 0.000000 4.883432 2.731583 4.107462 6.621528 7.309690 3.811559 2.430873 4.319660 5.010425 1.390526 2.790124 4.746907 4.961675 5.360574 6.176903 0.000000 4.172626 2.730030 4.624463 5.369969 6.293474 3.867412 2.426727 4.734083 4.370525 2.784425 1.394862 4.870019 5.865519 4.380511 5.457454 2.424701 0.000000 2.690399 7.723561 4.897319 6.811161 5.480490 3.888268 4.415438 2.448215 4.550265 4.716337 5.159753 1.392058 2.772248 5.915366 4.332646 5.669267 6.046316 0.000000 4.534945 8.389240 4.134393 7.134887 6.043802 3.848101 4.713669 2.442584 4.814526 4.683901 5.907764 2.766149 1.392468 6.122093 4.820272 5.850524 6.878657 2.403045 0.000000 4.879855 1.767234 4.844510 6.459508 7.331908 4.322737 2.784280 5.010230 5.198004 2.393886 2.397627 5.232544 5.912010 5.336598 6.348986 1.391692 1.388091 6.255633 6.837516 0.000000 4.001836 8.464166 5.037325 7.525324 6.189276 4.378271 5.071829 2.831391 5.203215 5.138280 6.059362 2.407574 2.411257 6.581839 5.016110 6.166799 6.959756 1.391393 1.391265 6.991660 0.000000 5.023937 8.888423 4.753761 1.337237 1.332726 4.209766 5.069879 5.051767 2.681704 6.416286 4.938092 5.419248 5.983852 2.268240 2.271455 7.426008 6.184619 6.555411 7.031982 7.307145 7.287390 0.000000 4.606885 4.868162 2.617644 6.190683 6.495392 2.678544 2.154655 2.873436 4.177884 1.083002 3.388381 3.738413 3.072935 4.856327 5.231233 2.136660 3.867365 4.564660 4.031588 3.372938 4.689514 6.827917 0.000000 3.136976 4.859696 3.870885 3.447916 4.224949 2.834427 2.159635 3.871911 2.634260 3.394823 1.081403 4.015800 5.185679 2.608208 3.559096 3.871063 2.129736 5.357685 6.288114 3.367488 6.363853 4.104497 4.297584 0.000000 4.919614 7.775662 2.319726 5.927298 5.445078 2.718757 3.759486 2.144051 3.790007 3.761640 5.099763 3.369761 1.080900 4.830005 4.230655 5.086064 6.152012 3.852977 2.136223 6.127741 3.383112 6.119486 3.026542 5.524499 0.000000 5.022264 7.509465 0.967496 4.060240 4.236330 1.978703 3.207767 2.715832 2.459314 3.740339 4.296924 4.064429 2.762103 3.020233 3.252261 5.065829 5.495482 5.072056 4.092946 5.794172 5.085920 4.506078 3.457971 4.489941 2.197239 0.000000 4.936240 6.340816 2.809993 2.063655 3.803792 2.735566 2.917056 4.248876 2.159794 4.018192 2.877681 5.083485 5.160790 1.083784 3.358007 4.844634 3.943809 6.449388 6.510059 4.794193 7.066838 3.242676 4.545672 2.600783 5.016235 3.127699 0.000000 3.020825 8.395685 3.779250 3.807516 2.061032 2.839308 4.081159 2.576996 2.161482 5.165126 4.567892 2.654532 3.380046 3.362710 1.082839 6.386167 5.911307 3.496538 4.077059 6.683155 4.130811 3.239336 5.264402 4.182329 3.926224 3.536425 4.290028 0.000000 5.752843 2.873058 4.779832 7.629930 8.294616 4.664266 3.412130 5.008319 5.966577 2.153201 3.872578 5.448617 5.422558 6.348022 7.119959 1.082460 3.405002 6.201028 6.176877 2.155656 6.535616 8.443046 2.465661 4.953451 5.478687 5.715588 5.794427 7.259534 0.000000 4.653620 2.871983 5.554206 5.621850 6.653807 4.744179 3.406279 5.631822 4.994750 3.866835 2.154398 5.635633 6.836340 4.834204 5.986278 3.405547 1.082431 6.800733 7.831335 2.152417 7.818794 6.427944 4.949751 2.450592 7.158337 6.380425 4.420909 6.505608 4.299172 0.000000 2.781518 8.037176 5.872467 7.399312 5.949005 4.749443 5.122898 3.419414 5.266297 5.456531 5.656919 2.144672 3.854661 6.593999 4.927553 6.255961 6.432594 1.082544 3.390041 6.691447 2.154568 7.052526 5.422276 5.778212 4.935443 6.073395 7.170082 4.076890 6.787390 7.071186 0.000000 5.618489 9.152174 4.712115 7.929891 6.859183 4.693564 5.579441 3.414583 5.674307 5.407251 6.842496 3.849630 2.145042 6.926806 5.683380 6.547603 7.785964 3.389710 1.083581 7.641819 2.153181 7.834313 4.606321 7.265297 2.449692 4.570286 7.270968 4.951175 6.747481 8.773324 4.293818 0.000000 4.835020 9.273123 6.086124 8.549725 7.085144 5.461736 6.114770 3.914900 6.256954 6.101326 7.073592 3.388194 3.398986 7.642893 5.976959 7.047559 7.911566 2.145398 2.158083 7.885967 1.083538 8.239272 5.612669 7.379581 4.283406 6.100835 8.147523 5.028064 7.327684 8.750342 2.479170 2.496044 0.000000 5.910985 9.772419 5.794208 2.065030 2.062678 5.293742 6.118887 6.104138 3.765723 7.474224 5.887762 6.404483 7.009565 3.243265 3.247535 8.444763 7.069047 7.484850 8.011872 8.248895 8.228896 1.084110 7.905297 4.985830 7.136534 5.497080 4.118697 4.114691 9.473092 7.203406 7.915284 8.793374 9.142601 0.000000 C17H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1006999999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,2,1,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3111889 0.1946068 0.1502359 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= 572 RedAO= T EigKep= 1.05D-06 NBF= 572 NBsUse= 568 1.00D-06 EigRej= 6.69D-07 NBFU= 568 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= 589 589 589 589 589 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1760.46749993191 -1760.46749993 1 1.754671165943e+03 -8.145755210993e+03 2.628150250241e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774152092 LenY= 3773798662 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 4.4336 279.64 0.0053 0.000 82 86 0.58422 83 86 -0.28139 85 86 0.24746 -1760.30456690 2 Singlet-A 4.6725 265.35 0.0041 0.000 82 86 -0.20876 83 86 0.10652 85 86 0.65093 3 Singlet-A 4.6840 264.70 0.0014 0.000 82 87 0.58484 83 87 -0.27735 85 87 0.23719 4 Singlet-A 4.8325 256.56 0.0066 0.000 84 86 0.69328 5 Singlet-A 4.9463 250.66 0.0142 0.000 82 87 -0.19281 83 87 0.10900 85 87 0.65579 6 Singlet-A 5.0584 245.11 0.0181 0.000 81 89 0.11032 83 89 -0.14665 84 87 0.37014 84 88 -0.30811 84 91 -0.11248 85 88 -0.32846 85 90 0.24200 7 Singlet-A 5.0878 243.69 0.0053 0.000 81 86 -0.14109 81 89 -0.10096 82 86 0.14077 83 86 0.24858 83 88 -0.16077 84 87 0.36974 84 88 0.22206 84 89 -0.11798 84 90 -0.11850 85 89 0.26258 85 91 0.15245 8 Singlet-A 5.1221 242.06 0.0197 0.000 81 88 0.10701 82 86 -0.10142 83 86 -0.23523 83 88 0.15393 84 87 0.45146 85 88 0.21615 85 89 -0.21018 85 90 -0.15907 85 91 -0.13331 9 Singlet-A 5.1748 239.59 0.0051 0.000 82 86 0.24710 83 86 0.51738 83 88 0.15077 84 89 0.11936 85 89 -0.25170 85 91 -0.10888 10 Singlet-A 5.2300 237.07 0.0095 0.000 79 86 0.11152 80 86 0.15593 81 86 0.62516 84 88 0.13879 85 89 0.11047 PT33290.500S Thu Nov 18 13:39:54 2021 GINC-BELVIS25 PAULAPLA 18-Nov-2021 0 Electronic spectrum fenarimol CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1760.4674999 RMSD=6.221e-09 PG=C01 [X(C17H12Cl2N2O1)] 0 0.7641592006 0.7993168442 -2.1328199281 0 -5.3643802837 0.3448859233 -0.5687716096 0 0.459883762 -0.4391628968 2.3242974544 0 1.4415462226 -3.7975342233 0.1023419305 0 3.1882259381 -2.4071938065 -0.7355946906 0 0.5190459639 -0.2171510738 0.8987949545 0 -0.9604821883 -0.1256559215 0.4802970278 0 1.2023715121 1.137356663 0.5908607252 0 1.2764307368 -1.4120300227 0.3133165555 0 -1.7589726194 0.8089035271 1.150449868 0 -1.5367051806 -0.9008546336 -0.5250232723 0 1.3258513423 1.6757798753 -0.700002289 0 1.694999862 1.9180131311 1.6432674004 0 0.7932145546 -2.7061418389 0.520578843 0 2.5155950766 -1.326500474 -0.3119220889 0 -3.1063295606 0.9581193345 0.8407318512 0 -2.8859660187 -0.7644560064 -0.8514119324 0 1.9087608157 2.9181797723 -0.9334222952 0 2.2810336968 3.162676751 1.4279878136 0 -3.6543039265 0.1632579281 -0.1616285688 0 2.3882028228 3.6679329555 0.136148203 0 2.6070770258 -3.5867030678 -0.5183766962 0 -1.3262834393 1.4319279594 1.9234398415 0 -0.9465465706 -1.6126915242 -1.085766542 0 1.6080429264 1.5490879099 2.6555313028 0 1.3518990526 -0.6331440918 2.644810893 0 -0.1413294841 -2.8677790182 1.0450673713 0 3.0001275802 -0.3716201008 -0.4730811441 0 -3.7153696083 1.6817077563 1.367238486 0 -3.3224846777 -1.3703970257 -1.6349575277 0 1.9850714515 3.291615803 -1.9466465929 0 2.6485158992 3.7335141962 2.2725289967 0 2.8396840858 4.6357773371 -0.0468698937 0 3.1371384454 -4.4649051133 -0.8692203523 Gaussian 16 18-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C17H12Cl2N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1006999999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,2,1,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenarimol/water/CONF16/opt-b3 #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 fenarimol CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 1114 A 982 A 982 1442 1114 85 85 2002.5049244076 34 34 34 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 -0.0437938579 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.341274 0.000000 4.635980 6.550315 0.000000 5.156146 7.995666 4.144805 0.000000 4.255590 8.986036 4.547520 2.384549 0.000000 3.206864 6.089691 1.443900 3.782127 3.819953 0.000000 3.264712 4.551513 2.348630 4.404007 4.888311 1.540297 0.000000 2.779341 6.715280 2.457947 4.964776 4.273984 1.548047 2.507062 0.000000 3.337074 6.925692 2.378500 2.400501 2.396983 1.531062 2.585811 2.565519 0.000000 4.140791 4.021194 2.803375 5.706235 6.194774 2.511073 1.400033 3.031597 3.853182 0.000000 3.281702 4.025529 3.509723 4.201705 4.963705 2.592455 1.394143 3.591941 2.979572 2.404139 0.000000 1.771060 6.822587 3.790682 5.533020 4.487803 2.605816 3.140955 1.404092 3.250204 3.700241 3.855372 0.000000 4.046824 7.563246 2.746924 5.925046 5.157143 2.548732 3.546924 1.399881 3.610146 3.661000 4.805353 2.384504 0.000000 4.396545 6.957832 2.916111 1.336560 2.720923 2.532448 3.120254 3.865854 1.396847 4.389298 3.127439 4.579821 4.843187 0.000000 3.301862 8.059374 3.458753 2.726023 1.341577 2.585092 3.762014 2.934308 1.390599 4.997040 4.080162 3.252658 3.875953 2.358615 0.000000 4.883432 2.731583 4.107462 6.621528 7.309690 3.811559 2.430873 4.319660 5.010425 1.390526 2.790124 4.746907 4.961675 5.360574 6.176903 0.000000 4.172626 2.730030 4.624463 5.369969 6.293474 3.867412 2.426727 4.734083 4.370525 2.784425 1.394862 4.870019 5.865519 4.380511 5.457454 2.424701 0.000000 2.690399 7.723561 4.897319 6.811161 5.480490 3.888268 4.415438 2.448215 4.550265 4.716337 5.159753 1.392058 2.772248 5.915366 4.332646 5.669267 6.046316 0.000000 4.534945 8.389240 4.134393 7.134887 6.043802 3.848101 4.713669 2.442584 4.814526 4.683901 5.907764 2.766149 1.392468 6.122093 4.820272 5.850524 6.878657 2.403045 0.000000 4.879855 1.767234 4.844510 6.459508 7.331908 4.322737 2.784280 5.010230 5.198004 2.393886 2.397627 5.232544 5.912010 5.336598 6.348986 1.391692 1.388091 6.255633 6.837516 0.000000 4.001836 8.464166 5.037325 7.525324 6.189276 4.378271 5.071829 2.831391 5.203215 5.138280 6.059362 2.407574 2.411257 6.581839 5.016110 6.166799 6.959756 1.391393 1.391265 6.991660 0.000000 5.023937 8.888423 4.753761 1.337237 1.332726 4.209766 5.069879 5.051767 2.681704 6.416286 4.938092 5.419248 5.983852 2.268240 2.271455 7.426008 6.184619 6.555411 7.031982 7.307145 7.287390 0.000000 4.606885 4.868162 2.617644 6.190683 6.495392 2.678544 2.154655 2.873436 4.177884 1.083002 3.388381 3.738413 3.072935 4.856327 5.231233 2.136660 3.867365 4.564660 4.031588 3.372938 4.689514 6.827917 0.000000 3.136976 4.859696 3.870885 3.447916 4.224949 2.834427 2.159635 3.871911 2.634260 3.394823 1.081403 4.015800 5.185679 2.608208 3.559096 3.871063 2.129736 5.357685 6.288114 3.367488 6.363853 4.104497 4.297584 0.000000 4.919614 7.775662 2.319726 5.927298 5.445078 2.718757 3.759486 2.144051 3.790007 3.761640 5.099763 3.369761 1.080900 4.830005 4.230655 5.086064 6.152012 3.852977 2.136223 6.127741 3.383112 6.119486 3.026542 5.524499 0.000000 5.022264 7.509465 0.967496 4.060240 4.236330 1.978703 3.207767 2.715832 2.459314 3.740339 4.296924 4.064429 2.762103 3.020233 3.252261 5.065829 5.495482 5.072056 4.092946 5.794172 5.085920 4.506078 3.457971 4.489941 2.197239 0.000000 4.936240 6.340816 2.809993 2.063655 3.803792 2.735566 2.917056 4.248876 2.159794 4.018192 2.877681 5.083485 5.160790 1.083784 3.358007 4.844634 3.943809 6.449388 6.510059 4.794193 7.066838 3.242676 4.545672 2.600783 5.016235 3.127699 0.000000 3.020825 8.395685 3.779250 3.807516 2.061032 2.839308 4.081159 2.576996 2.161482 5.165126 4.567892 2.654532 3.380046 3.362710 1.082839 6.386167 5.911307 3.496538 4.077059 6.683155 4.130811 3.239336 5.264402 4.182329 3.926224 3.536425 4.290028 0.000000 5.752843 2.873058 4.779832 7.629930 8.294616 4.664266 3.412130 5.008319 5.966577 2.153201 3.872578 5.448617 5.422558 6.348022 7.119959 1.082460 3.405002 6.201028 6.176877 2.155656 6.535616 8.443046 2.465661 4.953451 5.478687 5.715588 5.794427 7.259534 0.000000 4.653620 2.871983 5.554206 5.621850 6.653807 4.744179 3.406279 5.631822 4.994750 3.866835 2.154398 5.635633 6.836340 4.834204 5.986278 3.405547 1.082431 6.800733 7.831335 2.152417 7.818794 6.427944 4.949751 2.450592 7.158337 6.380425 4.420909 6.505608 4.299172 0.000000 2.781518 8.037176 5.872467 7.399312 5.949005 4.749443 5.122898 3.419414 5.266297 5.456531 5.656919 2.144672 3.854661 6.593999 4.927553 6.255961 6.432594 1.082544 3.390041 6.691447 2.154568 7.052526 5.422276 5.778212 4.935443 6.073395 7.170082 4.076890 6.787390 7.071186 0.000000 5.618489 9.152174 4.712115 7.929891 6.859183 4.693564 5.579441 3.414583 5.674307 5.407251 6.842496 3.849630 2.145042 6.926806 5.683380 6.547603 7.785964 3.389710 1.083581 7.641819 2.153181 7.834313 4.606321 7.265297 2.449692 4.570286 7.270968 4.951175 6.747481 8.773324 4.293818 0.000000 4.835020 9.273123 6.086124 8.549725 7.085144 5.461736 6.114770 3.914900 6.256954 6.101326 7.073592 3.388194 3.398986 7.642893 5.976959 7.047559 7.911566 2.145398 2.158083 7.885967 1.083538 8.239272 5.612669 7.379581 4.283406 6.100835 8.147523 5.028064 7.327684 8.750342 2.479170 2.496044 0.000000 5.910985 9.772419 5.794208 2.065030 2.062678 5.293742 6.118887 6.104138 3.765723 7.474224 5.887762 6.404483 7.009565 3.243265 3.247535 8.444763 7.069047 7.484850 8.011872 8.248895 8.228896 1.084110 7.905297 4.985830 7.136534 5.497080 4.118697 4.114691 9.473092 7.203406 7.915284 8.793374 9.142601 0.000000 C17H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1006999999998 AuxInfo=1/0/N:19,21,13,18,10,11,16,17,14,15,22,7,9,20,8,12,6,2,1,4,5,3/E:(5,6)(7,8)(9,10)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2/rA:34ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;s7;s7;s1s8;s8;s4s9;s5s9;s10;s11;s12;s13;s2s16s17;s18s19;s4s5;s10;s11;s13;s3;s14;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3111889 0.1946068 0.1502359 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= 982 RedAO= T EigKep= 1.10D-06 NBF= 982 NBsUse= 975 1.00D-06 EigRej= 9.83D-07 NBFU= 975 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= 1101 1101 1101 1101 1101 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1760.47137694961 -1760.53410252486 -0.062725575252 -1760.53401653987 0.000085984992 -1760.53446662595 -0.000450086085 -1760.53451681723 -0.000050191277 -1760.53452009664 -0.000003279410 -1760.53452054098 -0.000000444338 -1760.53452056938 -0.000000028402 -1760.53452057561 -0.000000006230 -1760.53452057589 -0.000000000282 -1760.53452057577 0.000000000118 -1760.53452057592 -0.000000000149 -1760.53452058 12 1.754364219541e+03 -8.145888303618e+03 2.628523268624e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772363844 LenY= 3771121734 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. PT36935.100S Thu Nov 18 14:18:27 2021 GINC-BELVIS25 PAULAPLA 18-Nov-2021 0 Single Point fenarimol CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1760.5345206 RMSD=4.579e-09 Dipole=1.2254678,1.506039,0.9874221 Quadrupole=-8.4141209,3.4421767,4.9719442,8.7234399,5.5926385,3.9467433 PG=C01 [X(C17H12Cl2N2O1)] 0 0.7641592006 0.7993168442 -2.1328199281 0 -5.3643802837 0.3448859233 -0.5687716096 0 0.459883762 -0.4391628968 2.3242974544 0 1.4415462226 -3.7975342233 0.1023419305 0 3.1882259381 -2.4071938065 -0.7355946906 0 0.5190459639 -0.2171510738 0.8987949545 0 -0.9604821883 -0.1256559215 0.4802970278 0 1.2023715121 1.137356663 0.5908607252 0 1.2764307368 -1.4120300227 0.3133165555 0 -1.7589726194 0.8089035271 1.150449868 0 -1.5367051806 -0.9008546336 -0.5250232723 0 1.3258513423 1.6757798753 -0.700002289 0 1.694999862 1.9180131311 1.6432674004 0 0.7932145546 -2.7061418389 0.520578843 0 2.5155950766 -1.326500474 -0.3119220889 0 -3.1063295606 0.9581193345 0.8407318512 0 -2.8859660187 -0.7644560064 -0.8514119324 0 1.9087608157 2.9181797723 -0.9334222952 0 2.2810336968 3.162676751 1.4279878136 0 -3.6543039265 0.1632579281 -0.1616285688 0 2.3882028228 3.6679329555 0.136148203 0 2.6070770258 -3.5867030678 -0.5183766962 0 -1.3262834393 1.4319279594 1.9234398415 0 -0.9465465706 -1.6126915242 -1.085766542 0 1.6080429264 1.5490879099 2.6555313028 0 1.3518990526 -0.6331440918 2.644810893 0 -0.1413294841 -2.8677790182 1.0450673713 0 3.0001275802 -0.3716201008 -0.4730811441 0 -3.7153696083 1.6817077563 1.367238486 0 -3.3224846777 -1.3703970257 -1.6349575277 0 1.9850714515 3.291615803 -1.9466465929 0 2.6485158992 3.7335141962 2.2725289967 0 2.8396840858 4.6357773371 -0.0468698937 0 3.1371384454 -4.4649051133 -0.8692203523