Gaussian 16 GINC-BELVIS20 PAULAPLA Optimization imazalil CONF39 water EM64L-G16RevC.01 24-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 77 77 518 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C14H14Cl2N2O)] C1[X(C14H14Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 283.06859999999983 0 1 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2886195/Gau-15934.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2886195/" chk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/water/CONF39/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 imazalil CONF39 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7305 1.7286 1.4111 1.4104 1.4439 1.3688 1.3509 1.3073 1.3682 1.5351 1.5071 1.0944 1.0902 1.0907 1.3905 1.3928 1.3871 1.3835 1.082 1.3625 1.0773 1.0796 1.4949 1.0982 1.0939 1.3827 1.081 1.3854 1.0808 1.0787 1.3269 1.0859 1.0821 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.3458 126.9241 125.7998 106.7817 105.0453 108.0034 109.3757 110.4134 111.1068 108.415 109.5117 112.3722 108.9261 108.3426 110.173 109.4858 107.399 123.0452 119.6135 117.3041 120.706 117.162 122.1319 121.9832 119.7185 118.2981 105.5185 122.4761 131.9951 112.2035 121.8933 125.8889 114.0948 111.3229 106.7489 109.1872 109.4042 105.7091 118.5999 120.4978 120.9023 118.8006 120.2805 120.9189 119.1032 119.7169 121.1799 110.4254 121.9749 127.5968 126.3428 114.0704 119.5858 120.7185 123.0522 116.2279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 33 -101.8754 137.0823 16.5078 -77.8544 46.2739 161.1716 84.7007 -37.6684 -154.2016 -86.1484 151.4825 34.9493 -173.4686 7.5637 -1.2113 179.821 174.0779 -7.2232 1.709 -179.5922 -1.4333 179.9303 0.617 -179.959 179.7173 -58.6218 59.2776 -60.3242 61.3368 179.2362 60.0644 -178.2747 -60.3753 -142.2407 40.0384 98.6197 -79.1012 -21.1178 161.1613 1.8446 -178.0113 179.6148 -0.2411 177.9832 -1.8455 0.1331 -179.6956 -179.6444 0.2961 0.2164 -179.8431 -0.0047 179.9967 179.8263 -0.1723 0.386 -178.9973 179.2142 -0.1691 -5.4082 174.9545 -130.6748 49.6878 114.0785 -65.5589 179.8461 -0.0782 -0.0941 179.9816 -179.9482 -0.0244 0.0504 179.9742 -179.7574 -0.2102 -0.1381 179.409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 537 A 518 A 830 537 1707.8893602224 33 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= 518 RedAO= T EigKep= 2.68D-06 NBF= 518 NBsUse= 515 1.00D-06 EigRej= 9.33D-07 NBFU= 515 Berny optimization. local minimum Step number 9 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00430 0.00886 0.01069 0.01289 0.01594 0.01752 0.01824 0.02062 0.02211 0.02247 0.02265 0.02283 0.02294 0.02297 0.02303 0.02311 0.02370 0.02456 0.02528 0.02566 0.03062 0.03278 0.04346 0.05178 0.05642 0.05845 0.06040 0.06372 0.07358 0.08146 0.09316 0.12121 0.12853 0.14419 0.15134 0.15911 0.15973 0.16000 0.16000 0.16000 0.16003 0.16014 0.16051 0.16665 0.19180 0.20471 0.21976 0.22389 0.23249 0.23574 0.24400 0.24571 0.24609 0.24805 0.25026 0.26200 0.27962 0.28624 0.30397 0.31802 0.32503 0.33822 0.34307 0.34472 0.34681 0.34750 0.34837 0.35291 0.35542 0.35756 0.35809 0.35884 0.35904 0.36052 0.36171 0.36332 0.36655 0.40551 0.42976 0.43833 0.44151 0.44539 0.45757 0.47282 0.47827 0.48203 0.48677 0.50889 0.51096 0.53602 0.60367 0.62409 -1.05859746e-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 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 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 3.33564 3.33167 2.71138 2.70466 2.75566 2.60986 2.57190 2.49680 2.61488 2.91309 2.85861 2.06061 2.06017 2.06038 2.63950 2.64512 2.63305 2.62491 2.04644 2.58714 2.03591 2.03939 2.83906 2.07557 2.06821 2.62245 2.04337 2.62859 2.04474 2.03847 2.51552 2.05689 2.04949 2.05027 1.99042 2.21137 2.19753 1.86511 1.83392 1.88397 1.90129 1.91263 1.95601 1.89330 1.91613 1.95737 1.90055 1.89174 1.91654 1.89932 1.89732 2.15306 2.08319 2.04643 2.11130 2.03757 2.13430 2.13043 2.07328 2.07947 1.84546 2.12392 2.31380 1.95491 2.12545 2.20275 1.99359 1.92692 1.84773 1.91557 1.91389 1.86043 2.06329 2.10638 2.11351 2.06807 2.10739 2.10773 2.07454 2.08485 2.12380 1.92504 2.12601 2.23212 2.19943 1.98679 2.09697 2.11241 2.12839 2.04238 -1.66933 2.48604 0.38943 -1.37758 0.79099 2.79802 1.49222 -0.63251 -2.69377 -1.48479 2.67366 0.61240 -3.02348 0.12120 -0.02100 3.12368 3.03006 -0.12441 0.02616 -3.12831 -0.01961 3.13555 0.00559 3.14121 3.07748 -1.09014 0.98471 -1.11203 1.00353 3.07838 1.00635 3.12191 -1.08643 -2.41436 0.76222 1.78529 -1.32132 -0.31991 2.85667 0.01694 -3.11801 3.12423 -0.01072 3.11921 -0.02275 0.01048 -3.13148 -3.12943 0.00936 0.00578 -3.13861 -0.00535 3.14017 3.13661 -0.00105 0.00980 -3.12536 -3.13536 0.01267 -0.03478 3.10770 -2.20940 0.93308 2.03564 -1.10507 3.14031 -0.00020 0.00153 -3.13897 -3.14050 -0.00000 -0.00284 3.13766 -3.13865 0.00367 0.00200 -3.13886 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00000 -0.00003 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00005 -0.00004 -0.00007 -0.00004 0.00001 0.00000 0.00005 0.00000 0.00001 -0.00003 0.00002 0.00004 0.00002 0.00001 -0.00001 0.00001 0.00004 0.00001 0.00000 0.00005 0.00000 -0.00000 0.00004 0.00001 0.00001 0.00003 0.00001 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00004 -0.00004 -0.00007 0.00006 -0.00002 0.00005 0.00003 0.00002 -0.00000 -0.00000 -0.00000 0.00004 -0.00005 -0.00000 -0.00002 0.00002 -0.00003 0.00007 -0.00004 0.00000 0.00001 -0.00001 -0.00005 0.00003 0.00001 0.00002 -0.00000 -0.00002 0.00004 0.00000 -0.00002 -0.00001 0.00002 -0.00004 0.00005 -0.00004 -0.00002 0.00001 -0.00002 0.00000 0.00003 0.00002 -0.00005 0.00006 -0.00002 -0.00004 0.00001 0.00003 -0.00004 -0.00000 0.00003 -0.00002 0.00042 0.00051 0.00049 -0.00037 -0.00035 -0.00040 0.00009 0.00008 0.00014 0.00011 0.00010 0.00017 0.00002 0.00001 -0.00000 -0.00001 0.00008 -0.00004 0.00010 -0.00002 -0.00016 -0.00003 0.00016 0.00008 -0.00030 -0.00029 -0.00034 -0.00043 -0.00042 -0.00047 -0.00038 -0.00037 -0.00041 0.00052 0.00052 0.00064 0.00063 0.00057 0.00057 0.00009 -0.00002 0.00009 -0.00002 0.00000 0.00003 0.00000 0.00003 -0.00008 -0.00008 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00010 -0.00001 -0.00009 -0.00000 0.00011 0.00013 0.00009 0.00011 0.00012 0.00014 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00006 -0.00007 0.00003 -0.00010 0.00005 -0.00001 0.00002 0.00003 -0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00007 0.00007 -0.00007 -0.00004 -0.00003 0.00002 -0.00004 -0.00009 -0.00004 -0.00000 -0.00010 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00008 0.00001 -0.00004 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 -0.00005 -0.00003 -0.00000 0.00003 0.00015 -0.00009 -0.00002 -0.00011 0.00005 -0.00009 0.00004 0.00004 -0.00007 -0.00007 0.00018 0.00003 -0.00002 -0.00000 0.00010 -0.00010 -0.00000 0.00000 -0.00008 0.00007 0.00006 -0.00007 0.00001 -0.00001 -0.00004 0.00005 -0.00001 -0.00008 0.00009 -0.00003 -0.00006 0.00010 -0.00002 0.00003 -0.00001 -0.00003 0.00007 -0.00003 -0.00004 -0.00001 0.00005 -0.00002 0.00001 0.00001 -0.00005 -0.00005 0.00011 0.00003 -0.00007 0.00004 -0.00037 -0.00045 -0.00054 0.00009 -0.00002 0.00011 0.00002 0.00015 -0.00010 0.00047 0.00059 0.00034 0.00006 0.00033 -0.00032 -0.00004 -0.00020 -0.00019 0.00017 0.00018 0.00005 0.00004 -0.00026 -0.00013 -0.00019 -0.00025 -0.00013 0.00000 -0.00006 0.00007 -0.00004 -0.00010 0.00003 0.00015 0.00010 0.00003 -0.00003 0.00016 0.00010 -0.00005 -0.00003 0.00001 0.00003 0.00005 -0.00001 -0.00000 -0.00006 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00002 0.00005 0.00004 0.00036 0.00022 0.00005 -0.00010 0.00001 -0.00002 0.00015 0.00012 0.00008 0.00005 -0.00001 0.00002 -0.00001 0.00002 0.00003 0.00000 0.00004 0.00001 -0.00016 -0.00001 -0.00013 0.00002 0.00000 -0.00005 -0.00005 -0.00001 0.00000 -0.00004 0.00003 0.00003 0.00001 0.00004 0.00009 -0.00004 -0.00002 -0.00002 0.00001 -0.00003 -0.00005 -0.00003 -0.00000 -0.00006 0.00000 -0.00001 0.00003 -0.00000 -0.00002 -0.00004 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 0.00002 -0.00006 -0.00002 -0.00005 -0.00001 0.00008 -0.00003 -0.00004 -0.00007 0.00007 -0.00007 0.00004 0.00003 -0.00008 -0.00004 0.00012 0.00003 -0.00005 0.00002 0.00007 -0.00003 -0.00004 0.00001 -0.00007 0.00006 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00003 0.00002 -0.00008 0.00006 -0.00004 -0.00003 0.00007 0.00004 -0.00001 -0.00003 -0.00002 0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00004 -0.00000 -0.00003 -0.00004 -0.00002 0.00007 0.00003 -0.00004 0.00002 0.00005 0.00006 -0.00005 -0.00027 -0.00037 -0.00029 0.00011 0.00023 0.00004 0.00058 0.00069 0.00051 0.00008 0.00034 -0.00032 -0.00006 -0.00012 -0.00023 0.00027 0.00016 -0.00011 0.00001 -0.00010 -0.00005 -0.00049 -0.00054 -0.00046 -0.00043 -0.00048 -0.00040 -0.00041 -0.00046 -0.00038 0.00068 0.00062 0.00067 0.00061 0.00073 0.00067 0.00004 -0.00005 0.00010 0.00001 0.00006 0.00002 0.00000 -0.00003 -0.00010 -0.00010 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00026 0.00020 -0.00004 -0.00010 0.00012 0.00012 0.00024 0.00023 0.00020 0.00019 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00003 0.00000 -0.00010 -0.00008 -0.00010 -0.00007 3.33564 3.33162 2.71133 2.70465 2.75566 2.60982 2.57193 2.49683 2.61489 2.91313 2.85870 2.06057 2.06014 2.06037 2.63951 2.64508 2.63300 2.62488 2.04644 2.58709 2.03591 2.03938 2.83908 2.07557 2.06819 2.62241 2.04339 2.62858 2.04474 2.03846 2.51552 2.05687 2.04948 2.05025 1.99042 2.21139 2.19747 1.86509 1.83387 1.88396 1.90136 1.91259 1.95597 1.89324 1.91620 1.95729 1.90059 1.89177 1.91646 1.89928 1.89744 2.15309 2.08314 2.04645 2.11137 2.03754 2.13426 2.13044 2.07322 2.07953 1.84548 2.12388 2.31382 1.95492 2.12541 2.20278 1.99362 1.92685 1.84780 1.91553 1.91385 1.86050 2.06333 2.10638 2.11348 2.06805 2.10743 2.10770 2.07453 2.08486 2.12380 1.92507 2.12601 2.23209 2.19939 1.98677 2.09703 2.11244 2.12835 2.04240 -1.66927 2.48610 0.38938 -1.37785 0.79063 2.79773 1.49234 -0.63228 -2.69373 -1.48421 2.67436 0.61291 -3.02339 0.12154 -0.02131 3.12363 3.02994 -0.12464 0.02643 -3.12815 -0.01972 3.13556 0.00549 3.14116 3.07699 -1.09069 0.98424 -1.11246 1.00305 3.07798 1.00594 3.12145 -1.08681 -2.41368 0.76284 1.78596 -1.32071 -0.31918 2.85733 0.01698 -3.11806 3.12433 -0.01071 3.11926 -0.02273 0.01048 -3.13151 -3.12953 0.00926 0.00577 -3.13863 -0.00535 3.14017 3.13664 -0.00102 0.01006 -3.12516 -3.13539 0.01257 -0.03466 3.10782 -2.20916 0.93331 2.03583 -1.10488 3.14029 -0.00019 0.00151 -3.13897 -3.14047 0.00000 -0.00281 3.13766 -3.13876 0.00359 0.00191 -3.13894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.001729 0.000511 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.183096e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7651 1.763 1.4348 1.4312 1.4582 1.3811 1.361 1.3212 1.3837 1.5415 1.5127 1.0904 1.0902 1.0903 1.3968 1.3997 1.3933 1.389 1.0829 1.3691 1.0774 1.0792 1.5024 1.0983 1.0944 1.3877 1.0813 1.391 1.082 1.0787 1.3312 1.0885 1.0845 1.085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.0427 126.7021 125.909 106.8628 105.0757 107.9436 108.9357 109.5854 112.0711 108.4782 109.786 112.1488 108.8933 108.3889 109.8095 108.8231 108.7084 123.3614 119.358 117.2519 120.9684 116.7442 122.2864 122.0648 118.7904 119.1448 105.7372 121.6916 132.5709 112.0078 121.7795 126.2081 114.2244 110.4046 105.8674 109.7543 109.6576 106.5949 118.2179 120.6868 121.0951 118.4914 120.7443 120.7639 118.8622 119.453 121.6847 110.2966 121.8114 127.891 126.0178 113.8348 120.1473 121.0321 121.9479 117.0199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 -95.6453 142.4396 22.3128 -78.9293 45.3205 160.3148 85.4982 -36.2402 -154.3417 -85.0721 153.1896 35.088 -173.2325 6.9442 -1.203 178.9737 173.6095 -7.1284 1.4988 -179.2391 -1.1238 179.6536 0.3203 179.9781 176.3268 -62.4605 56.4195 -63.7146 57.4981 176.3781 57.6597 178.8724 -62.2476 -138.3324 43.672 102.2897 -75.7059 -18.3295 163.6749 0.9704 -178.6489 179.0053 -0.614 178.7173 -1.3036 0.6004 -179.4205 -179.3031 0.5363 0.3314 -179.8292 -0.3063 179.9187 179.7147 -0.0603 0.5615 -179.07 -179.6427 0.7258 -1.9926 178.0581 -126.5893 53.4615 116.6333 -63.316 179.9264 -0.0112 0.0877 -179.8499 -179.9375 -0.0003 -0.1625 179.7748 -179.8315 0.2101 0.1148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0416228433 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.341251 0.000000 4.321413 6.624634 0.000000 3.454881 6.600080 3.677140 0.000000 3.722954 7.471704 5.659995 2.206497 0.000000 3.104435 6.023529 1.411050 2.475574 4.339417 0.000000 3.867171 6.696258 2.384619 1.443882 3.590204 1.535061 0.000000 2.717670 4.517411 2.381897 2.967099 4.620211 1.507093 2.508774 0.000000 1.730543 3.972494 3.613242 3.363732 4.379657 2.547600 3.442601 1.390492 0.000000 3.989281 3.978023 2.804304 3.842099 5.648621 2.507131 3.226995 1.392794 2.376993 0.000000 3.624158 5.845501 4.559973 1.368754 2.242655 3.324229 2.516517 3.192163 3.287244 3.819155 0.000000 3.491853 7.488437 4.535146 1.350892 1.307283 3.309043 2.488301 3.935998 4.022345 5.015256 2.183146 0.000000 4.855001 7.800706 1.410367 4.493411 6.252882 2.370866 3.261918 3.544083 4.557169 4.142907 5.580336 5.038746 0.000000 2.666583 2.687909 4.746472 4.436943 5.235601 3.826879 4.627551 2.430927 1.387147 2.767887 3.983711 5.128799 5.772425 0.000000 4.493934 2.698419 4.151040 4.810453 6.346151 3.795483 4.462479 2.428007 2.764128 1.383498 4.434791 5.946357 5.443221 2.411319 0.000000 3.955088 1.728594 4.942862 5.044890 6.151576 4.295039 5.026843 2.788827 2.381644 2.383281 4.492816 5.978946 6.127196 1.382682 1.385361 0.000000 3.769604 6.469376 5.660209 2.174331 1.368224 4.327747 3.581970 4.223549 3.949004 5.011471 1.362471 2.123589 6.524475 4.542491 5.500176 5.278941 0.000000 4.687211 7.782387 2.438289 5.348844 6.841798 3.090130 4.333085 3.911468 4.592897 4.621664 6.345451 5.737054 1.494883 5.717251 5.738253 6.198382 7.159446 0.000000 4.222779 6.854786 2.867496 5.605720 7.010007 3.271012 4.744069 3.566328 3.997176 4.218530 6.378689 6.061155 2.519187 4.917390 5.099793 5.390049 7.171623 1.326897 0.000000 2.582099 6.497916 2.065419 2.717316 4.131089 1.094380 2.148362 2.137931 2.664740 3.384160 3.686534 3.100384 2.410930 4.042425 4.552198 4.796097 4.402153 2.762050 2.975634 0.000000 4.649865 6.553816 2.631935 2.072320 4.255773 2.167775 1.090217 2.768502 3.871292 2.993881 2.708807 3.308457 3.728274 4.856105 4.174986 4.961874 3.964753 4.921927 5.291682 3.056539 0.000000 4.536391 7.764047 2.626876 2.065328 3.909635 2.159396 1.090686 3.447678 4.372422 4.181884 3.334358 2.656199 3.074073 5.630792 5.477475 6.077912 4.206999 4.287229 4.978967 2.473478 1.757640 0.000000 4.861212 4.820574 2.530255 4.136579 6.162125 2.699685 3.222994 2.145842 3.364681 1.081965 4.279301 5.387338 3.894993 3.849703 2.122251 3.356726 5.578169 4.611642 4.427229 3.721356 2.736420 4.030362 0.000000 4.100150 5.183858 4.589072 2.148874 3.300855 3.515367 2.828551 3.065112 3.296471 3.292826 1.077319 3.211301 5.789736 3.736234 3.728707 3.920295 2.231833 6.589601 6.526776 4.123429 2.636749 3.780631 3.716181 0.000000 3.871236 8.302569 4.540108 2.128714 2.128172 3.486380 2.780625 4.423499 4.601382 5.579292 3.213366 1.079571 4.738765 5.829691 6.635596 6.726445 3.176572 5.410538 5.914128 3.057509 3.726848 2.548301 5.863021 4.193968 0.000000 4.886764 8.429904 2.078875 4.180301 5.759663 2.569046 3.073317 3.981968 4.891780 4.776264 5.421728 4.493292 1.098242 6.212312 6.116834 6.716686 6.229755 2.126016 3.262560 2.359537 3.721758 2.573960 4.582857 5.808648 4.005611 0.000000 5.920996 8.452434 2.018687 5.294496 7.161532 3.259290 3.947599 4.358592 5.487085 4.692619 6.373625 5.914016 1.093947 6.630646 5.976893 6.821715 7.397122 2.125559 3.178216 3.469786 4.192669 3.649488 4.214829 6.491864 5.592689 1.747407 0.000000 2.792821 2.839087 5.690919 5.073056 5.456281 4.694591 5.462384 3.406628 2.148214 3.848894 4.528866 5.555758 6.614101 1.081020 3.393158 2.148418 4.797554 6.420540 5.549550 4.729608 5.781729 6.432268 4.930722 4.396441 6.261056 6.989994 7.526746 0.000000 5.574745 2.855892 4.792362 5.646234 7.256026 4.649341 5.212473 3.403065 3.844943 2.142491 5.221406 6.853762 6.097985 3.392682 1.080836 2.150856 6.334190 6.454450 5.835709 5.492463 4.741972 6.192525 2.441485 4.384624 7.554713 6.839109 6.480582 4.289561 0.000000 4.360873 6.470263 6.623320 3.228069 2.144433 5.285382 4.603368 4.976413 4.520400 5.649153 2.193873 3.151854 7.539747 4.831229 5.911699 5.525346 1.078656 8.118036 8.029984 5.371070 4.885165 5.268592 6.284113 2.741891 4.167818 7.285509 8.418636 4.912376 6.691373 0.000000 5.400337 8.804354 3.391392 6.099961 7.438483 4.018038 5.126908 4.942052 5.540060 5.703129 7.186094 6.315771 2.176672 6.683878 6.819240 7.237282 7.908137 1.085869 2.088666 3.536544 5.779427 4.901841 5.670455 7.520335 5.826778 2.451994 2.548846 7.315693 7.535347 8.885920 0.000000 4.644689 7.256941 3.948738 6.497269 7.710328 4.262609 5.742449 4.431759 4.614649 5.092438 7.229326 6.837073 3.493346 5.393698 5.812415 5.933700 7.918737 2.097220 1.082051 3.832878 6.336694 5.967238 5.386184 7.408973 6.652232 4.140246 4.079737 5.869059 6.542293 8.729325 2.415794 0.000000 3.811055 5.806785 2.605129 5.210954 6.705167 2.867930 4.394380 2.756946 3.206028 3.261974 5.798322 5.840147 2.819119 3.998943 4.042923 4.347462 6.668351 2.121638 1.083078 2.836727 4.816098 4.851450 3.578604 5.810183 5.887427 3.653250 3.503198 4.713474 4.780341 7.465240 3.074246 1.838412 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3599052 0.2701887 0.1957343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.400790 0.000000 4.349569 6.666983 0.000000 3.597003 6.752508 3.712812 0.000000 3.897060 7.703739 5.696007 2.223890 0.000000 3.146953 6.070801 1.434800 2.489536 4.361641 0.000000 3.973015 6.774238 2.407869 1.458231 3.622519 1.541543 0.000000 2.757534 4.558955 2.399082 3.030940 4.706794 1.512711 2.533201 0.000000 1.765146 4.009849 3.620923 3.482889 4.539990 2.561853 3.505884 1.396764 0.000000 4.035377 4.015585 2.834593 3.885887 5.727520 2.514702 3.222877 1.399736 2.387615 0.000000 3.757299 6.036603 4.623848 1.381080 2.259047 3.350177 2.537931 3.272604 3.423001 3.890515 0.000000 3.662880 7.675954 4.553083 1.360989 1.321250 3.321970 2.511317 4.008147 4.163053 5.071857 2.202309 0.000000 4.910657 7.913174 1.431244 4.464673 6.213724 2.404249 3.232737 3.607621 4.615849 4.226291 5.594025 4.975103 0.000000 2.696427 2.719591 4.758153 4.573377 5.437760 3.846756 4.695308 2.443662 1.393350 2.782792 4.151997 5.295685 5.844005 0.000000 4.541663 2.730366 4.175863 4.887861 6.474361 3.809793 4.479452 2.439893 2.777513 1.389045 4.547636 6.043611 5.531607 2.426618 0.000000 3.990275 1.763045 4.954775 5.156053 6.328162 4.307823 5.068391 2.795918 2.386581 2.389074 4.643017 6.117588 6.205243 1.387741 1.390990 0.000000 3.926391 6.709266 5.718362 2.192568 1.383733 4.355986 3.612212 4.314020 4.109332 5.097376 1.369056 2.147431 6.524658 4.751111 5.637746 5.466159 0.000000 4.723695 7.993982 2.463757 5.325067 6.783617 3.135810 4.316465 4.031517 4.693050 4.799052 6.381671 5.650409 1.502364 5.850880 5.933372 6.368404 7.168210 0.000000 4.158041 7.111814 2.881760 5.582880 6.937049 3.287992 4.729889 3.689680 4.068444 4.452673 6.427464 5.960361 2.526081 5.047216 5.362983 5.600755 7.182063 1.331157 0.000000 2.612244 6.547827 2.072821 2.708855 4.124228 1.090425 2.151955 2.143375 2.676447 3.396861 3.683772 3.089682 2.441334 4.061347 4.571460 4.811379 4.400123 2.774573 2.909998 0.000000 4.723221 6.584147 2.675331 2.084348 4.287849 2.168861 1.090194 2.760347 3.894513 2.950015 2.720216 3.334354 3.729695 4.880199 4.147821 4.958580 3.987382 4.945121 5.330034 3.055325 0.000000 4.650765 7.832725 2.612255 2.078062 3.945542 2.156319 1.090309 3.460929 4.431681 4.161954 3.356507 2.679781 2.977304 5.694117 5.478406 6.109063 4.240661 4.189318 4.886010 2.480613 1.771953 0.000000 4.898472 4.867308 2.561490 4.125501 6.184057 2.688527 3.168682 2.142908 3.370086 1.082931 4.299713 5.385973 3.968146 3.865712 2.137140 3.370172 5.610522 4.786294 4.675920 3.717558 2.646393 3.955019 0.000000 4.188096 5.351544 4.653028 2.152073 3.319433 3.527535 2.832641 3.120737 3.390402 3.350587 1.077356 3.226250 5.817287 3.867634 3.828723 4.048624 2.242908 6.657004 6.621906 4.108084 2.628876 3.786980 3.733307 0.000000 4.031726 8.464638 4.532085 2.136358 2.143588 3.489915 2.800052 4.478614 4.721162 5.617185 3.231431 1.079198 4.635740 5.971872 6.709783 6.839497 3.201012 5.259695 5.740198 3.046364 3.753788 2.572554 5.843920 4.205939 0.000000 4.968884 8.513123 2.085896 4.077164 5.657465 2.575599 2.978863 4.013930 4.945547 4.801211 5.351726 4.368423 1.098343 6.273565 6.153717 6.763725 6.153306 2.139834 3.257435 2.406224 3.648338 2.412574 4.574862 5.745242 3.857241 0.000000 5.967136 8.529640 2.025546 5.268561 7.127922 3.283636 3.918582 4.398595 5.523013 4.747648 6.386838 5.857722 1.094449 6.674296 6.032940 6.867590 7.398826 2.135690 3.202570 3.498238 4.193501 3.558947 4.266546 6.517457 5.501622 1.758070 0.000000 2.814774 2.864703 5.698822 5.226425 5.695403 4.716591 5.542824 3.420230 2.156026 3.864087 4.711809 5.751035 6.681079 1.081303 3.408175 2.155229 5.038237 6.537812 5.642288 4.750831 5.817341 6.513819 4.947006 4.534639 6.432965 7.059538 7.566646 0.000000 5.623551 2.875807 4.827795 5.712424 7.373453 4.667884 5.221193 3.418896 3.859538 2.153349 5.322239 6.939732 6.197471 3.406131 1.082030 2.155309 6.460312 6.673661 6.141566 5.516164 4.707697 6.182356 2.469645 4.477175 7.618250 6.875837 6.548656 4.301750 0.000000 4.504537 6.748225 6.687547 3.247197 2.156840 5.315126 4.634075 5.070497 4.682564 5.747434 2.202712 3.174659 7.549666 5.058793 6.070509 5.739975 1.078712 8.142701 8.061435 5.368254 4.908091 5.302510 6.331465 2.761019 4.191843 7.215117 8.429504 5.180346 6.841608 0.000000 5.490126 9.044061 3.419154 6.071049 7.374924 4.079529 5.107402 5.076988 5.676016 5.879652 7.215802 6.223880 2.182538 6.853408 7.021590 7.430702 7.912371 1.088461 2.100496 3.592741 5.791181 4.796539 5.830350 7.578737 5.669098 2.487237 2.543578 7.479225 7.756358 8.905693 0.000000 4.573423 7.568205 3.966210 6.475216 7.627546 4.286985 5.732201 4.568803 4.705138 5.348587 7.282945 6.728217 3.506029 5.555119 6.115119 6.188126 7.929552 2.106352 1.084543 3.779782 6.378096 5.875318 5.654797 7.514256 6.463692 4.148807 4.107439 5.991861 6.895299 8.763373 2.436941 0.000000 3.643977 6.040852 2.585536 5.170280 6.616670 2.825749 4.358223 2.833241 3.197249 3.500799 5.833443 5.723767 2.804219 4.069352 4.312003 4.534958 6.663149 2.116020 1.084954 2.682810 4.842179 4.746086 3.847854 5.899005 5.702612 3.609016 3.517789 4.733310 5.104052 7.483828 3.078690 1.849998 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3573364 0.2558403 0.1903250 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= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1680.0623963866 33 33 33 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 -0.0399307234 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 537 A 518 A 518 830 537 77 77 1690.7342104700 33 33 33 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 -0.0413566181 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 537 A 518 A 518 830 537 77 77 1686.2132164952 33 33 33 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 -0.0407144445 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 537 A 518 A 518 830 537 77 77 1686.9411949146 33 33 33 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 -0.0407239593 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 537 A 518 A 518 830 537 77 77 1687.2432367538 33 33 33 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 -0.0407591075 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 537 A 518 A 518 830 537 77 77 1687.0247167284 33 33 33 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 -0.0407378816 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 537 A 518 A 518 830 537 77 77 1686.9651539616 33 33 33 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 -0.0407356158 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 537 A 518 A 518 830 537 77 77 1686.9015748543 33 33 33 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 -0.0407253010 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= 518 RedAO= T EigKep= 1.03D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.94D-07 NBFU= 516 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= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1646.84066286424 -1647.03093469902 -0.190271834785 -1647.27110865285 -0.240173953831 -1647.28386439853 -0.012755745674 -1647.29336531186 -0.009500913330 -1647.29367896031 -0.000313648452 -1647.29370850553 -0.000029545216 -1647.29371065841 -0.000002152883 -1647.29371099804 -0.000000339635 -1647.29371102162 -0.000000023576 -1647.29371102586 -0.000000004242 -1647.29371102597 -0.000000000112 -1647.29371102596 0.000000000012 -1647.29371102597 -0.000000000012 -1647.29371103 14 1.642506106261e+03 -7.293825625639e+03 2.296170034679e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 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. -9.97309983e-01 -1.92773992e+00 -1.46877921e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008241134 -0.001376452 -0.013240514 0.012855993 -0.008661066 -0.000128821 0.004896962 0.003468393 0.010309472 -0.000063583 0.003814550 0.002838334 -0.007695816 -0.008850782 -0.010527213 -0.001883901 -0.008447547 -0.005720685 -0.003698658 0.005071000 0.006235258 0.000014523 0.001829917 0.000864392 0.004461752 0.000529173 0.005052808 0.000190079 0.001781659 0.004602896 0.007428740 -0.005824993 0.006730181 -0.010089661 0.014169714 -0.003620832 -0.006084881 0.009247304 -0.003063714 0.001530119 -0.002972005 -0.004113560 0.002339589 0.001287668 0.004303266 -0.006615751 0.004124950 -0.000026263 0.005420740 -0.013566537 0.001643201 -0.001146228 0.002890102 -0.001268606 0.004600105 -0.001130427 -0.002166010 0.000592078 0.000733597 0.002211393 0.002095185 -0.000020746 -0.000172441 0.000299534 0.001295744 -0.001336363 -0.001642230 0.000942692 -0.000253888 0.000237413 0.001005866 -0.000246451 0.000513323 0.000486556 0.000246197 -0.000702767 -0.001917287 0.000474499 0.000732513 0.000301747 0.001125719 0.000085522 -0.000263531 -0.000319385 0.000989427 -0.000432259 0.000564713 0.000081947 -0.000362648 -0.000000709 -0.001208395 0.001309241 -0.000682341 0.000612168 0.000885189 -0.001732564 -0.000904711 -0.001348782 0.001418030 0.014169714 0.004659708 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1647.29711915749 -1647.29712504862 -0.000005891132 -1647.29712510512 -0.000000056502 -1647.29712513220 -0.000000027080 -1647.29712513417 -0.000000001973 -1647.29712513448 -0.000000000307 -1647.29712513445 0.000000000028 -1647.29712513480 -0.000000000349 -1647.29712513481 -0.000000000008 -1647.29712513 9 1.641974085221e+03 -7.251377836550e+03 2.275237460655e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 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) PT50095.600S Wed Nov 24 09:47:16 2021 -8.90974493e-01 -1.88227825e+00 -1.61288648e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1647.2971251 3.596E-9 1.514E-5 -8.0220008,2.7424632,5.2795376,-16.5145727,-4.8960135,-3.8474836 C01 [X(C14H14Cl2N2O1)] 0.0723017 2.1370687 1.5381546 0.000010109 -0.000001111 -0.000008792 -0.000010867 0.000004295 0.000002549 -0.000028371 -0.000017171 -0.000007615 0.000002837 -0.000018808 0.000044993 -0.000010626 -0.000018878 -0.000017409 0.000017799 0.000042340 -0.000017322 -0.000036473 -0.000003182 0.000030206 0.000034411 -0.000025049 0.000025401 0.000015375 -0.000013255 -0.000006058 0.000006725 -0.000014900 -0.000007736 -0.000016057 -0.000011524 -0.000047334 -0.000000713 0.000013274 -0.000022744 0.000003415 0.000006204 0.000014305 -0.000013105 0.000023044 0.000027985 -0.000015466 0.000008414 0.000002526 -0.000004649 -0.000001288 -0.000009886 0.000014800 0.000028375 0.000027501 0.000001673 0.000016148 -0.000021704 0.000009481 -0.000004264 -0.000001229 -0.000005666 -0.000000464 0.000017972 0.000015022 -0.000000653 -0.000017665 0.000007204 0.000000706 -0.000011938 -0.000009818 0.000004219 -0.000005355 -0.000004764 0.000003348 0.000006065 0.000005676 0.000000999 0.000002812 0.000004374 -0.000012055 -0.000006930 0.000003640 0.000000264 -0.000010190 0.000004175 -0.000005666 -0.000000689 0.000001297 -0.000004705 -0.000000805 -0.000001087 0.000001558 0.000001761 0.000003923 -0.000003733 0.000011216 -0.000000041 -0.000004744 0.000002920 -0.000004237 0.000008259 0.000003187 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS20 PAULAPLA Optimization imazalil CONF39 water EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imazalil CONF39 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imazalil/water/CONF39/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 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7651 1.763 1.4348 1.4312 1.4582 1.3811 1.361 1.3212 1.3837 1.5415 1.5127 1.0904 1.0902 1.0903 1.3968 1.3997 1.3933 1.389 1.0829 1.3691 1.0774 1.0792 1.5024 1.0983 1.0944 1.3877 1.0813 1.391 1.082 1.0787 1.3312 1.0885 1.0845 1.085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.0427 126.7021 125.909 106.8628 105.0757 107.9436 108.9357 109.5854 112.0711 108.4782 109.786 112.1488 108.8933 108.3889 109.8095 108.8231 108.7084 123.3614 119.358 117.2519 120.9684 116.7442 122.2864 122.0648 118.7904 119.1448 105.7372 121.6916 132.5709 112.0078 121.7795 126.2081 114.2244 110.4046 105.8674 109.7543 109.6576 106.5949 118.2179 120.6868 121.0951 118.4914 120.7443 120.7639 118.8622 119.453 121.6847 110.2966 121.8114 127.891 126.0178 113.8348 120.1473 121.0321 121.9479 117.0199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 33 -95.6453 142.4396 22.3128 -78.9293 45.3205 160.3148 85.4982 -36.2402 -154.3417 -85.0721 153.1896 35.088 -173.2325 6.9442 -1.203 178.9737 173.6095 -7.1284 1.4988 -179.2391 -1.1238 179.6536 0.3203 179.9781 176.3268 -62.4605 56.4195 -63.7146 57.4981 176.3781 57.6597 178.8724 -62.2476 -138.3324 43.672 102.2897 -75.7059 -18.3295 163.6749 0.9704 -178.6489 179.0053 -0.614 178.7173 -1.3036 0.6004 -179.4205 -179.3031 0.5363 0.3314 -179.8292 -0.3063 179.9187 179.7147 -0.0603 0.5615 -179.07 -179.6427 0.7258 -1.9926 178.0581 -126.5893 53.4615 116.6333 -63.316 179.9264 -0.0112 0.0877 -179.8499 -179.9375 -0.0003 -0.1625 179.7748 -179.8315 0.2101 0.1148 -179.8436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00299 0.00348 0.00424 0.00579 0.00745 0.00857 0.01181 0.01353 0.01665 0.01698 0.01719 0.01984 0.01995 0.02054 0.02246 0.02463 0.02524 0.02663 0.02912 0.03085 0.03244 0.04094 0.04348 0.05022 0.05287 0.05450 0.05844 0.06260 0.06710 0.07085 0.07537 0.08393 0.10057 0.10090 0.10233 0.10673 0.11122 0.11271 0.11864 0.11886 0.12363 0.12604 0.13023 0.14110 0.15171 0.15342 0.16532 0.17136 0.17796 0.18390 0.18874 0.19749 0.20143 0.22642 0.23075 0.24117 0.24322 0.24533 0.25274 0.25461 0.26113 0.28649 0.29999 0.31537 0.32096 0.32592 0.33329 0.33726 0.34079 0.34582 0.34777 0.35176 0.35424 0.35670 0.36139 0.36272 0.36513 0.36562 0.37005 0.37163 0.37466 0.38960 0.40419 0.41679 0.41878 0.43560 0.44261 0.45937 0.46501 0.49037 0.50738 0.56356 0.61928 Angle between quadratic step and forces= 74.75 degrees. 1 2 0.00116232 0.00000066 0.00000038 0.00000002 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 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 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 3.33564 3.33167 2.71138 2.70466 2.75566 2.60986 2.57190 2.49680 2.61488 2.91309 2.85861 2.06061 2.06017 2.06038 2.63950 2.64512 2.63305 2.62491 2.04644 2.58714 2.03591 2.03939 2.83906 2.07557 2.06821 2.62245 2.04337 2.62859 2.04474 2.03847 2.51552 2.05689 2.04949 2.05027 1.99042 2.21137 2.19753 1.86511 1.83392 1.88397 1.90129 1.91263 1.95601 1.89330 1.91613 1.95737 1.90055 1.89174 1.91654 1.89932 1.89732 2.15306 2.08319 2.04643 2.11130 2.03757 2.13430 2.13043 2.07328 2.07947 1.84546 2.12392 2.31380 1.95491 2.12545 2.20275 1.99359 1.92692 1.84773 1.91557 1.91389 1.86043 2.06329 2.10638 2.11351 2.06807 2.10739 2.10773 2.07454 2.08485 2.12380 1.92504 2.12601 2.23212 2.19943 1.98679 2.09697 2.11241 2.12839 2.04238 -1.66933 2.48604 0.38943 -1.37758 0.79099 2.79802 1.49222 -0.63251 -2.69377 -1.48479 2.67366 0.61240 -3.02348 0.12120 -0.02100 3.12368 3.03006 -0.12441 0.02616 -3.12831 -0.01961 3.13555 0.00559 3.14121 3.07748 -1.09014 0.98471 -1.11203 1.00353 3.07838 1.00635 3.12191 -1.08643 -2.41436 0.76222 1.78529 -1.32132 -0.31991 2.85667 0.01694 -3.11801 3.12423 -0.01072 3.11921 -0.02275 0.01048 -3.13148 -3.12943 0.00936 0.00578 -3.13861 -0.00535 3.14017 3.13661 -0.00105 0.00980 -3.12536 -3.13536 0.01267 -0.03478 3.10770 -2.20940 0.93308 2.03564 -1.10507 3.14031 -0.00020 0.00153 -3.13897 -3.14050 -0.00000 -0.00284 3.13766 -3.13865 0.00367 0.00200 -3.13886 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00000 -0.00003 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00001 -0.00011 0.00010 0.00003 -0.00006 0.00003 0.00000 -0.00006 0.00005 0.00006 -0.00012 0.00006 -0.00004 -0.00004 0.00010 0.00004 0.00001 -0.00005 -0.00004 0.00008 -0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00004 -0.00007 0.00011 0.00004 -0.00007 0.00003 -0.00047 -0.00047 -0.00065 -0.00020 -0.00031 -0.00022 0.00051 0.00067 0.00039 0.00158 0.00173 0.00145 0.00068 0.00100 -0.00023 0.00009 -0.00068 -0.00074 0.00021 0.00014 -0.00009 -0.00002 -0.00006 -0.00009 -0.00036 -0.00048 -0.00033 -0.00027 -0.00040 -0.00024 -0.00028 -0.00040 -0.00024 0.00174 0.00155 0.00172 0.00153 0.00187 0.00168 -0.00001 -0.00013 0.00017 0.00006 0.00015 0.00012 -0.00003 -0.00006 -0.00015 -0.00016 -0.00004 -0.00005 -0.00002 -0.00000 0.00002 0.00003 0.00018 0.00021 -0.00019 -0.00016 0.00007 0.00008 0.00023 0.00024 0.00016 0.00017 -0.00002 -0.00000 -0.00002 0.00000 0.00005 0.00003 0.00004 0.00002 -0.00011 -0.00012 -0.00012 -0.00013 0.00002 -0.00005 -0.00006 0.00000 0.00001 -0.00003 0.00006 0.00003 0.00004 0.00009 0.00008 -0.00005 -0.00004 -0.00002 0.00000 -0.00004 -0.00006 -0.00005 0.00001 -0.00008 0.00001 -0.00001 0.00004 0.00000 -0.00002 -0.00004 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 0.00001 -0.00010 -0.00003 -0.00004 -0.00001 0.00010 0.00001 -0.00005 -0.00015 0.00010 -0.00016 0.00001 0.00009 -0.00005 -0.00008 0.00019 0.00008 -0.00011 0.00003 0.00009 -0.00003 -0.00006 0.00001 -0.00011 0.00010 0.00003 -0.00006 0.00003 0.00000 -0.00006 0.00005 0.00006 -0.00012 0.00006 -0.00004 -0.00004 0.00010 0.00004 0.00001 -0.00005 -0.00004 0.00008 -0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00004 -0.00007 0.00011 0.00004 -0.00007 0.00003 -0.00047 -0.00047 -0.00065 -0.00020 -0.00031 -0.00022 0.00051 0.00067 0.00039 0.00158 0.00173 0.00145 0.00068 0.00100 -0.00023 0.00009 -0.00068 -0.00074 0.00021 0.00014 -0.00009 -0.00002 -0.00006 -0.00009 -0.00036 -0.00048 -0.00033 -0.00027 -0.00040 -0.00024 -0.00028 -0.00040 -0.00024 0.00174 0.00155 0.00172 0.00153 0.00187 0.00168 -0.00001 -0.00013 0.00017 0.00006 0.00015 0.00012 -0.00003 -0.00006 -0.00015 -0.00016 -0.00004 -0.00005 -0.00002 -0.00000 0.00002 0.00003 0.00018 0.00021 -0.00019 -0.00016 0.00007 0.00008 0.00023 0.00024 0.00016 0.00017 -0.00002 -0.00000 -0.00002 0.00000 0.00005 0.00003 0.00004 0.00002 -0.00011 -0.00012 -0.00012 -0.00013 3.33566 3.33162 2.71132 2.70466 2.75567 2.60983 2.57195 2.49683 2.61491 2.91318 2.85869 2.06055 2.06013 2.06036 2.63950 2.64508 2.63299 2.62487 2.04645 2.58707 2.03591 2.03938 2.83910 2.07557 2.06819 2.62241 2.04339 2.62859 2.04474 2.03847 2.51551 2.05687 2.04948 2.05024 1.99040 2.21138 2.19742 1.86508 1.83388 1.88396 1.90138 1.91263 1.95596 1.89315 1.91623 1.95721 1.90055 1.89184 1.91649 1.89925 1.89751 2.15314 2.08308 2.04647 2.11139 2.03754 2.13424 2.13045 2.07317 2.07956 1.84550 2.12386 2.31382 1.95491 2.12540 2.20280 1.99365 1.92680 1.84780 1.91553 1.91384 1.86053 2.06333 2.10639 2.11346 2.06803 2.10747 2.10768 2.07452 2.08485 2.12381 1.92506 2.12600 2.23210 2.19938 1.98672 2.09708 2.11245 2.12832 2.04241 -1.66980 2.48557 0.38878 -1.37778 0.79068 2.79780 1.49274 -0.63184 -2.69338 -1.48321 2.67540 0.61385 -3.02280 0.12220 -0.02123 3.12377 3.02938 -0.12516 0.02637 -3.12817 -0.01971 3.13552 0.00553 3.14112 3.07713 -1.09062 0.98438 -1.11230 1.00314 3.07814 1.00608 3.12151 -1.08667 -2.41261 0.76377 1.78701 -1.31979 -0.31804 2.85835 0.01692 -3.11814 3.12440 -0.01066 3.11936 -0.02263 0.01045 -3.13154 -3.12958 0.00920 0.00574 -3.13866 -0.00536 3.14017 3.13663 -0.00102 0.00998 -3.12515 -3.13555 0.01250 -0.03470 3.10778 -2.20917 0.93332 2.03579 -1.10490 3.14029 -0.00020 0.00151 -3.13897 -3.14045 0.00003 -0.00280 3.13768 -3.13876 0.00355 0.00188 -3.13899 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.005188 0.001162 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.379471e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1686.9015748543 33 33 33 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 -0.0407253010 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.400790 0.000000 4.349569 6.666983 0.000000 3.597003 6.752508 3.712812 0.000000 3.897060 7.703739 5.696007 2.223890 0.000000 3.146953 6.070801 1.434800 2.489536 4.361641 0.000000 3.973015 6.774238 2.407869 1.458231 3.622519 1.541543 0.000000 2.757534 4.558955 2.399082 3.030940 4.706794 1.512711 2.533201 0.000000 1.765146 4.009849 3.620923 3.482889 4.539990 2.561853 3.505884 1.396764 0.000000 4.035377 4.015585 2.834593 3.885887 5.727520 2.514702 3.222877 1.399736 2.387615 0.000000 3.757299 6.036603 4.623848 1.381080 2.259047 3.350177 2.537931 3.272604 3.423001 3.890515 0.000000 3.662880 7.675954 4.553083 1.360989 1.321250 3.321970 2.511317 4.008147 4.163053 5.071857 2.202309 0.000000 4.910657 7.913174 1.431244 4.464673 6.213724 2.404249 3.232737 3.607621 4.615849 4.226291 5.594025 4.975103 0.000000 2.696427 2.719591 4.758153 4.573377 5.437760 3.846756 4.695308 2.443662 1.393350 2.782792 4.151997 5.295685 5.844005 0.000000 4.541663 2.730366 4.175863 4.887861 6.474361 3.809793 4.479452 2.439893 2.777513 1.389045 4.547636 6.043611 5.531607 2.426618 0.000000 3.990275 1.763045 4.954775 5.156053 6.328162 4.307823 5.068391 2.795918 2.386581 2.389074 4.643017 6.117588 6.205243 1.387741 1.390990 0.000000 3.926391 6.709266 5.718362 2.192568 1.383733 4.355986 3.612212 4.314020 4.109332 5.097376 1.369056 2.147431 6.524658 4.751111 5.637746 5.466159 0.000000 4.723695 7.993982 2.463757 5.325067 6.783617 3.135810 4.316465 4.031517 4.693050 4.799052 6.381671 5.650409 1.502364 5.850880 5.933372 6.368404 7.168210 0.000000 4.158041 7.111814 2.881760 5.582880 6.937049 3.287992 4.729889 3.689680 4.068444 4.452673 6.427464 5.960361 2.526081 5.047216 5.362983 5.600755 7.182063 1.331157 0.000000 2.612244 6.547827 2.072821 2.708855 4.124228 1.090425 2.151955 2.143375 2.676447 3.396861 3.683772 3.089682 2.441334 4.061347 4.571460 4.811379 4.400123 2.774573 2.909998 0.000000 4.723221 6.584147 2.675331 2.084348 4.287849 2.168861 1.090194 2.760347 3.894513 2.950015 2.720216 3.334354 3.729695 4.880199 4.147821 4.958580 3.987382 4.945121 5.330034 3.055325 0.000000 4.650765 7.832725 2.612255 2.078062 3.945542 2.156319 1.090309 3.460929 4.431681 4.161954 3.356507 2.679781 2.977304 5.694117 5.478406 6.109063 4.240661 4.189318 4.886010 2.480613 1.771953 0.000000 4.898472 4.867308 2.561490 4.125501 6.184057 2.688527 3.168682 2.142908 3.370086 1.082931 4.299713 5.385973 3.968146 3.865712 2.137140 3.370172 5.610522 4.786294 4.675920 3.717558 2.646393 3.955019 0.000000 4.188096 5.351544 4.653028 2.152073 3.319433 3.527535 2.832641 3.120737 3.390402 3.350587 1.077356 3.226250 5.817287 3.867634 3.828723 4.048624 2.242908 6.657004 6.621906 4.108084 2.628876 3.786980 3.733307 0.000000 4.031726 8.464638 4.532085 2.136358 2.143588 3.489915 2.800052 4.478614 4.721162 5.617185 3.231431 1.079198 4.635740 5.971872 6.709783 6.839497 3.201012 5.259695 5.740198 3.046364 3.753788 2.572554 5.843920 4.205939 0.000000 4.968884 8.513123 2.085896 4.077164 5.657465 2.575599 2.978863 4.013930 4.945547 4.801211 5.351726 4.368423 1.098343 6.273565 6.153717 6.763725 6.153306 2.139834 3.257435 2.406224 3.648338 2.412574 4.574862 5.745242 3.857241 0.000000 5.967136 8.529640 2.025546 5.268561 7.127922 3.283636 3.918582 4.398595 5.523013 4.747648 6.386838 5.857722 1.094449 6.674296 6.032940 6.867590 7.398826 2.135690 3.202570 3.498238 4.193501 3.558947 4.266546 6.517457 5.501622 1.758070 0.000000 2.814774 2.864703 5.698822 5.226425 5.695403 4.716591 5.542824 3.420230 2.156026 3.864087 4.711809 5.751035 6.681079 1.081303 3.408175 2.155229 5.038237 6.537812 5.642288 4.750831 5.817341 6.513819 4.947006 4.534639 6.432965 7.059538 7.566646 0.000000 5.623551 2.875807 4.827795 5.712424 7.373453 4.667884 5.221193 3.418896 3.859538 2.153349 5.322239 6.939732 6.197471 3.406131 1.082030 2.155309 6.460312 6.673661 6.141566 5.516164 4.707697 6.182356 2.469645 4.477175 7.618250 6.875837 6.548656 4.301750 0.000000 4.504537 6.748225 6.687547 3.247197 2.156840 5.315126 4.634075 5.070497 4.682564 5.747434 2.202712 3.174659 7.549666 5.058793 6.070509 5.739975 1.078712 8.142701 8.061435 5.368254 4.908091 5.302510 6.331465 2.761019 4.191843 7.215117 8.429504 5.180346 6.841608 0.000000 5.490126 9.044061 3.419154 6.071049 7.374924 4.079529 5.107402 5.076988 5.676016 5.879652 7.215802 6.223880 2.182538 6.853408 7.021590 7.430702 7.912371 1.088461 2.100496 3.592741 5.791181 4.796539 5.830350 7.578737 5.669098 2.487237 2.543578 7.479225 7.756358 8.905693 0.000000 4.573423 7.568205 3.966210 6.475216 7.627546 4.286985 5.732201 4.568803 4.705138 5.348587 7.282945 6.728217 3.506029 5.555119 6.115119 6.188126 7.929552 2.106352 1.084543 3.779782 6.378096 5.875318 5.654797 7.514256 6.463692 4.148807 4.107439 5.991861 6.895299 8.763373 2.436941 0.000000 3.643977 6.040852 2.585536 5.170280 6.616670 2.825749 4.358223 2.833241 3.197249 3.500799 5.833443 5.723767 2.804219 4.069352 4.312003 4.534958 6.663149 2.116020 1.084954 2.682810 4.842179 4.746086 3.847854 5.899005 5.702612 3.609016 3.517789 4.733310 5.104052 7.483828 3.078690 1.849998 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3573364 0.2558403 0.1903250 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= 518 RedAO= T EigKep= 1.03D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.94D-07 NBFU= 516 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= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.29712513475 -1647.29712513471 0.000000000034 -1647.29712513 2 1.641974084971e+03 -7.251377837584e+03 2.275237461940e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 10178 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= 840000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.38D-14 1.00D-09 XBig12= 2.52D+02 6.78D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.38D-14 1.00D-09 XBig12= 3.36D+01 9.24D-01. 99 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 2.74D-01 4.04D-02. 99 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 1.15D-03 2.80D-03. 99 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 3.50D-06 2.22D-04. 95 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 8.32D-09 1.06D-05. 43 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 1.29D-11 3.87D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 1.56D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 636 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.191 7.580 245.566 -6.841 35.662 278.042 363.448 8.332 252.942 -9.190 45.145 303.889 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT61300.300S Wed Nov 24 10:51:14 2021 -8.90974503e-01 -1.88227826e+00 -1.61288651e+00 3.44190973e+02 7.58034110e+00 2.45566308e+02 -6.84074523e+00 3.56622324e+01 2.78041900e+02 -10.4691 -4.7487 -0.0015 -0.0014 0.0019 4.8421 25.2888 31.0534 35.4151 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0651 30.5554 35.3360 60.0665 66.2500 87.1092 108.7223 131.1502 160.6096 169.4495 174.9677 198.4780 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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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/water/CONF39/opt-b3l #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 imazalil CONF39 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 537 A 518 A 518 830 537 77 77 1686.9015748543 33 33 33 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 -0.0407253010 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.400790 0.000000 4.349569 6.666983 0.000000 3.597003 6.752508 3.712812 0.000000 3.897060 7.703739 5.696007 2.223890 0.000000 3.146953 6.070801 1.434800 2.489536 4.361641 0.000000 3.973015 6.774238 2.407869 1.458231 3.622519 1.541543 0.000000 2.757534 4.558955 2.399082 3.030940 4.706794 1.512711 2.533201 0.000000 1.765146 4.009849 3.620923 3.482889 4.539990 2.561853 3.505884 1.396764 0.000000 4.035377 4.015585 2.834593 3.885887 5.727520 2.514702 3.222877 1.399736 2.387615 0.000000 3.757299 6.036603 4.623848 1.381080 2.259047 3.350177 2.537931 3.272604 3.423001 3.890515 0.000000 3.662880 7.675954 4.553083 1.360989 1.321250 3.321970 2.511317 4.008147 4.163053 5.071857 2.202309 0.000000 4.910657 7.913174 1.431244 4.464673 6.213724 2.404249 3.232737 3.607621 4.615849 4.226291 5.594025 4.975103 0.000000 2.696427 2.719591 4.758153 4.573377 5.437760 3.846756 4.695308 2.443662 1.393350 2.782792 4.151997 5.295685 5.844005 0.000000 4.541663 2.730366 4.175863 4.887861 6.474361 3.809793 4.479452 2.439893 2.777513 1.389045 4.547636 6.043611 5.531607 2.426618 0.000000 3.990275 1.763045 4.954775 5.156053 6.328162 4.307823 5.068391 2.795918 2.386581 2.389074 4.643017 6.117588 6.205243 1.387741 1.390990 0.000000 3.926391 6.709266 5.718362 2.192568 1.383733 4.355986 3.612212 4.314020 4.109332 5.097376 1.369056 2.147431 6.524658 4.751111 5.637746 5.466159 0.000000 4.723695 7.993982 2.463757 5.325067 6.783617 3.135810 4.316465 4.031517 4.693050 4.799052 6.381671 5.650409 1.502364 5.850880 5.933372 6.368404 7.168210 0.000000 4.158041 7.111814 2.881760 5.582880 6.937049 3.287992 4.729889 3.689680 4.068444 4.452673 6.427464 5.960361 2.526081 5.047216 5.362983 5.600755 7.182063 1.331157 0.000000 2.612244 6.547827 2.072821 2.708855 4.124228 1.090425 2.151955 2.143375 2.676447 3.396861 3.683772 3.089682 2.441334 4.061347 4.571460 4.811379 4.400123 2.774573 2.909998 0.000000 4.723221 6.584147 2.675331 2.084348 4.287849 2.168861 1.090194 2.760347 3.894513 2.950015 2.720216 3.334354 3.729695 4.880199 4.147821 4.958580 3.987382 4.945121 5.330034 3.055325 0.000000 4.650765 7.832725 2.612255 2.078062 3.945542 2.156319 1.090309 3.460929 4.431681 4.161954 3.356507 2.679781 2.977304 5.694117 5.478406 6.109063 4.240661 4.189318 4.886010 2.480613 1.771953 0.000000 4.898472 4.867308 2.561490 4.125501 6.184057 2.688527 3.168682 2.142908 3.370086 1.082931 4.299713 5.385973 3.968146 3.865712 2.137140 3.370172 5.610522 4.786294 4.675920 3.717558 2.646393 3.955019 0.000000 4.188096 5.351544 4.653028 2.152073 3.319433 3.527535 2.832641 3.120737 3.390402 3.350587 1.077356 3.226250 5.817287 3.867634 3.828723 4.048624 2.242908 6.657004 6.621906 4.108084 2.628876 3.786980 3.733307 0.000000 4.031726 8.464638 4.532085 2.136358 2.143588 3.489915 2.800052 4.478614 4.721162 5.617185 3.231431 1.079198 4.635740 5.971872 6.709783 6.839497 3.201012 5.259695 5.740198 3.046364 3.753788 2.572554 5.843920 4.205939 0.000000 4.968884 8.513123 2.085896 4.077164 5.657465 2.575599 2.978863 4.013930 4.945547 4.801211 5.351726 4.368423 1.098343 6.273565 6.153717 6.763725 6.153306 2.139834 3.257435 2.406224 3.648338 2.412574 4.574862 5.745242 3.857241 0.000000 5.967136 8.529640 2.025546 5.268561 7.127922 3.283636 3.918582 4.398595 5.523013 4.747648 6.386838 5.857722 1.094449 6.674296 6.032940 6.867590 7.398826 2.135690 3.202570 3.498238 4.193501 3.558947 4.266546 6.517457 5.501622 1.758070 0.000000 2.814774 2.864703 5.698822 5.226425 5.695403 4.716591 5.542824 3.420230 2.156026 3.864087 4.711809 5.751035 6.681079 1.081303 3.408175 2.155229 5.038237 6.537812 5.642288 4.750831 5.817341 6.513819 4.947006 4.534639 6.432965 7.059538 7.566646 0.000000 5.623551 2.875807 4.827795 5.712424 7.373453 4.667884 5.221193 3.418896 3.859538 2.153349 5.322239 6.939732 6.197471 3.406131 1.082030 2.155309 6.460312 6.673661 6.141566 5.516164 4.707697 6.182356 2.469645 4.477175 7.618250 6.875837 6.548656 4.301750 0.000000 4.504537 6.748225 6.687547 3.247197 2.156840 5.315126 4.634075 5.070497 4.682564 5.747434 2.202712 3.174659 7.549666 5.058793 6.070509 5.739975 1.078712 8.142701 8.061435 5.368254 4.908091 5.302510 6.331465 2.761019 4.191843 7.215117 8.429504 5.180346 6.841608 0.000000 5.490126 9.044061 3.419154 6.071049 7.374924 4.079529 5.107402 5.076988 5.676016 5.879652 7.215802 6.223880 2.182538 6.853408 7.021590 7.430702 7.912371 1.088461 2.100496 3.592741 5.791181 4.796539 5.830350 7.578737 5.669098 2.487237 2.543578 7.479225 7.756358 8.905693 0.000000 4.573423 7.568205 3.966210 6.475216 7.627546 4.286985 5.732201 4.568803 4.705138 5.348587 7.282945 6.728217 3.506029 5.555119 6.115119 6.188126 7.929552 2.106352 1.084543 3.779782 6.378096 5.875318 5.654797 7.514256 6.463692 4.148807 4.107439 5.991861 6.895299 8.763373 2.436941 0.000000 3.643977 6.040852 2.585536 5.170280 6.616670 2.825749 4.358223 2.833241 3.197249 3.500799 5.833443 5.723767 2.804219 4.069352 4.312003 4.534958 6.663149 2.116020 1.084954 2.682810 4.842179 4.746086 3.847854 5.899005 5.702612 3.609016 3.517789 4.733310 5.104052 7.483828 3.078690 1.849998 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3573364 0.2558403 0.1903250 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= 518 RedAO= T EigKep= 1.03D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.94D-07 NBFU= 516 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= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.29712513477 -1647.29712513 1 1.641974085070e+03 -7.251377838283e+03 2.275237462540e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 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. PT630.700S Wed Nov 24 10:51:57 2021 GINC-BELVIS20 PAULAPLA 24-Nov-2021 0 Wavefunction imazalil CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.2971251 RMSD=4.361e-09 Dipole=0.0723016,2.1370688,1.5381547 Quadrupole=-8.0220016,2.7424635,5.279538,-16.5145727,-4.8960141,-3.847484 PG=C01 [X(C14H14Cl2N2O1)] 0 -0.2238911085 -0.4003406516 -2.1353083536 0 4.2163405528 -2.0850899478 0.4365585144 0 -0.5371532796 2.5497998233 1.0454603782 0 -2.377329284 -0.6598434442 0.734149803 0 -3.4118353327 -2.0698310683 -0.6396844738 0 -0.838363768 1.2770862291 0.4554396101 0 -1.9384449173 0.6087882077 1.3037050261 0 0.4253019427 0.4469520525 0.4072572179 0 0.785646373 -0.3405923685 -0.6885868947 0 1.2714780772 0.4198379093 1.5219372239 0 -1.79707944 -1.8976028841 0.9307282668 0 -3.3246417517 -0.8166084984 -0.2303788442 0 -1.2381352069 3.6478641459 0.4527223588 0 1.9417082667 -1.1183156914 -0.6981541894 0 2.4318037205 -0.3433019054 1.5485397071 0 2.75037217 -1.1056939069 0.4295555651 0 -2.4503342185 -2.7526005592 0.0842339705 0 -0.6526376318 4.1238391285 -0.8464073642 0 0.4408440819 3.6439740114 -1.4346298007 0 -1.2221750844 1.4240776071 -0.5545654034 0 -1.5700099503 0.4332420101 2.3146269492 0 -2.7976650661 1.2779579953 1.3559109809 0 1.0108500494 1.0137641735 2.3891530159 0 -0.9981975871 -2.0421352391 1.6389606387 0 -3.9211371419 0.0115506155 -0.581111215 0 -2.2975445133 3.3945987342 0.3117721697 0 -1.2054120466 4.4565027089 1.1895067661 0 2.1972793964 -1.7164491992 -1.5619462204 0 3.071289167 -0.3473749481 2.4213689655 0 -2.2896880642 -3.8118688828 -0.0413131187 0 -1.2097971033 4.9368426976 -1.3083005149 0 0.7944174458 4.0518096451 -2.3753157545 0 1.0167798299 2.8328993041 -1.0015240823 Gaussian 16 24-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/water/CONF39/opt-b3l #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 imazalil CONF39 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 537 A 518 A 518 830 537 77 77 1686.9015748543 33 33 33 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 -0.0407253010 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.400790 0.000000 4.349569 6.666983 0.000000 3.597003 6.752508 3.712812 0.000000 3.897060 7.703739 5.696007 2.223890 0.000000 3.146953 6.070801 1.434800 2.489536 4.361641 0.000000 3.973015 6.774238 2.407869 1.458231 3.622519 1.541543 0.000000 2.757534 4.558955 2.399082 3.030940 4.706794 1.512711 2.533201 0.000000 1.765146 4.009849 3.620923 3.482889 4.539990 2.561853 3.505884 1.396764 0.000000 4.035377 4.015585 2.834593 3.885887 5.727520 2.514702 3.222877 1.399736 2.387615 0.000000 3.757299 6.036603 4.623848 1.381080 2.259047 3.350177 2.537931 3.272604 3.423001 3.890515 0.000000 3.662880 7.675954 4.553083 1.360989 1.321250 3.321970 2.511317 4.008147 4.163053 5.071857 2.202309 0.000000 4.910657 7.913174 1.431244 4.464673 6.213724 2.404249 3.232737 3.607621 4.615849 4.226291 5.594025 4.975103 0.000000 2.696427 2.719591 4.758153 4.573377 5.437760 3.846756 4.695308 2.443662 1.393350 2.782792 4.151997 5.295685 5.844005 0.000000 4.541663 2.730366 4.175863 4.887861 6.474361 3.809793 4.479452 2.439893 2.777513 1.389045 4.547636 6.043611 5.531607 2.426618 0.000000 3.990275 1.763045 4.954775 5.156053 6.328162 4.307823 5.068391 2.795918 2.386581 2.389074 4.643017 6.117588 6.205243 1.387741 1.390990 0.000000 3.926391 6.709266 5.718362 2.192568 1.383733 4.355986 3.612212 4.314020 4.109332 5.097376 1.369056 2.147431 6.524658 4.751111 5.637746 5.466159 0.000000 4.723695 7.993982 2.463757 5.325067 6.783617 3.135810 4.316465 4.031517 4.693050 4.799052 6.381671 5.650409 1.502364 5.850880 5.933372 6.368404 7.168210 0.000000 4.158041 7.111814 2.881760 5.582880 6.937049 3.287992 4.729889 3.689680 4.068444 4.452673 6.427464 5.960361 2.526081 5.047216 5.362983 5.600755 7.182063 1.331157 0.000000 2.612244 6.547827 2.072821 2.708855 4.124228 1.090425 2.151955 2.143375 2.676447 3.396861 3.683772 3.089682 2.441334 4.061347 4.571460 4.811379 4.400123 2.774573 2.909998 0.000000 4.723221 6.584147 2.675331 2.084348 4.287849 2.168861 1.090194 2.760347 3.894513 2.950015 2.720216 3.334354 3.729695 4.880199 4.147821 4.958580 3.987382 4.945121 5.330034 3.055325 0.000000 4.650765 7.832725 2.612255 2.078062 3.945542 2.156319 1.090309 3.460929 4.431681 4.161954 3.356507 2.679781 2.977304 5.694117 5.478406 6.109063 4.240661 4.189318 4.886010 2.480613 1.771953 0.000000 4.898472 4.867308 2.561490 4.125501 6.184057 2.688527 3.168682 2.142908 3.370086 1.082931 4.299713 5.385973 3.968146 3.865712 2.137140 3.370172 5.610522 4.786294 4.675920 3.717558 2.646393 3.955019 0.000000 4.188096 5.351544 4.653028 2.152073 3.319433 3.527535 2.832641 3.120737 3.390402 3.350587 1.077356 3.226250 5.817287 3.867634 3.828723 4.048624 2.242908 6.657004 6.621906 4.108084 2.628876 3.786980 3.733307 0.000000 4.031726 8.464638 4.532085 2.136358 2.143588 3.489915 2.800052 4.478614 4.721162 5.617185 3.231431 1.079198 4.635740 5.971872 6.709783 6.839497 3.201012 5.259695 5.740198 3.046364 3.753788 2.572554 5.843920 4.205939 0.000000 4.968884 8.513123 2.085896 4.077164 5.657465 2.575599 2.978863 4.013930 4.945547 4.801211 5.351726 4.368423 1.098343 6.273565 6.153717 6.763725 6.153306 2.139834 3.257435 2.406224 3.648338 2.412574 4.574862 5.745242 3.857241 0.000000 5.967136 8.529640 2.025546 5.268561 7.127922 3.283636 3.918582 4.398595 5.523013 4.747648 6.386838 5.857722 1.094449 6.674296 6.032940 6.867590 7.398826 2.135690 3.202570 3.498238 4.193501 3.558947 4.266546 6.517457 5.501622 1.758070 0.000000 2.814774 2.864703 5.698822 5.226425 5.695403 4.716591 5.542824 3.420230 2.156026 3.864087 4.711809 5.751035 6.681079 1.081303 3.408175 2.155229 5.038237 6.537812 5.642288 4.750831 5.817341 6.513819 4.947006 4.534639 6.432965 7.059538 7.566646 0.000000 5.623551 2.875807 4.827795 5.712424 7.373453 4.667884 5.221193 3.418896 3.859538 2.153349 5.322239 6.939732 6.197471 3.406131 1.082030 2.155309 6.460312 6.673661 6.141566 5.516164 4.707697 6.182356 2.469645 4.477175 7.618250 6.875837 6.548656 4.301750 0.000000 4.504537 6.748225 6.687547 3.247197 2.156840 5.315126 4.634075 5.070497 4.682564 5.747434 2.202712 3.174659 7.549666 5.058793 6.070509 5.739975 1.078712 8.142701 8.061435 5.368254 4.908091 5.302510 6.331465 2.761019 4.191843 7.215117 8.429504 5.180346 6.841608 0.000000 5.490126 9.044061 3.419154 6.071049 7.374924 4.079529 5.107402 5.076988 5.676016 5.879652 7.215802 6.223880 2.182538 6.853408 7.021590 7.430702 7.912371 1.088461 2.100496 3.592741 5.791181 4.796539 5.830350 7.578737 5.669098 2.487237 2.543578 7.479225 7.756358 8.905693 0.000000 4.573423 7.568205 3.966210 6.475216 7.627546 4.286985 5.732201 4.568803 4.705138 5.348587 7.282945 6.728217 3.506029 5.555119 6.115119 6.188126 7.929552 2.106352 1.084543 3.779782 6.378096 5.875318 5.654797 7.514256 6.463692 4.148807 4.107439 5.991861 6.895299 8.763373 2.436941 0.000000 3.643977 6.040852 2.585536 5.170280 6.616670 2.825749 4.358223 2.833241 3.197249 3.500799 5.833443 5.723767 2.804219 4.069352 4.312003 4.534958 6.663149 2.116020 1.084954 2.682810 4.842179 4.746086 3.847854 5.899005 5.702612 3.609016 3.517789 4.733310 5.104052 7.483828 3.078690 1.849998 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3573364 0.2558403 0.1903250 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= 518 RedAO= T EigKep= 1.03D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.94D-07 NBFU= 516 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= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.29712513478 -1647.29712513 1 1.641974085070e+03 -7.251377838283e+03 2.275237462540e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 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 4.7148 262.97 0.0169 0.000 77 78 0.69127 -1647.12385993 2 Singlet-A 4.8421 256.06 0.0040 0.000 77 79 0.69195 3 Singlet-A 5.0570 245.17 0.0029 0.000 73 78 0.13437 73 79 -0.17403 74 78 0.20626 74 79 -0.23998 76 78 0.47177 76 79 0.30550 77 78 -0.12403 77 79 -0.12312 4 Singlet-A 5.4756 226.43 0.0042 0.000 76 80 0.19086 77 80 0.66750 5 Singlet-A 5.5064 225.16 0.0158 0.000 73 78 -0.43379 74 78 0.44802 75 78 0.24202 76 78 -0.11462 76 79 0.12981 6 Singlet-A 5.5587 223.05 0.0854 0.000 73 78 0.26586 74 78 0.16535 74 79 0.11845 75 78 -0.25694 76 78 -0.34738 76 79 0.42755 7 Singlet-A 5.5968 221.53 0.0010 0.000 73 78 0.31921 75 78 0.60263 76 79 0.11325 8 Singlet-A 5.6607 219.02 0.0020 0.000 73 79 0.45605 74 79 -0.40433 75 79 -0.33588 9 Singlet-A 5.7237 216.62 0.0008 0.000 73 79 0.29958 74 79 -0.16284 75 79 0.61053 10 Singlet-A 5.7959 213.92 0.0007 0.000 76 80 0.61571 77 80 -0.16833 77 82 0.19212 77 83 0.11035 PT27603.800S Wed Nov 24 11:20:49 2021 GINC-BELVIS20 PAULAPLA 24-Nov-2021 0 Electronic spectrum imazalil CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.2971251 RMSD=2.088e-09 PG=C01 [X(C14H14Cl2N2O1)] 0 -0.2238911085 -0.4003406516 -2.1353083536 0 4.2163405528 -2.0850899478 0.4365585144 0 -0.5371532796 2.5497998233 1.0454603782 0 -2.377329284 -0.6598434442 0.734149803 0 -3.4118353327 -2.0698310683 -0.6396844738 0 -0.838363768 1.2770862291 0.4554396101 0 -1.9384449173 0.6087882077 1.3037050261 0 0.4253019427 0.4469520525 0.4072572179 0 0.785646373 -0.3405923685 -0.6885868947 0 1.2714780772 0.4198379093 1.5219372239 0 -1.79707944 -1.8976028841 0.9307282668 0 -3.3246417517 -0.8166084984 -0.2303788442 0 -1.2381352069 3.6478641459 0.4527223588 0 1.9417082667 -1.1183156914 -0.6981541894 0 2.4318037205 -0.3433019054 1.5485397071 0 2.75037217 -1.1056939069 0.4295555651 0 -2.4503342185 -2.7526005592 0.0842339705 0 -0.6526376318 4.1238391285 -0.8464073642 0 0.4408440819 3.6439740114 -1.4346298007 0 -1.2221750844 1.4240776071 -0.5545654034 0 -1.5700099503 0.4332420101 2.3146269492 0 -2.7976650661 1.2779579953 1.3559109809 0 1.0108500494 1.0137641735 2.3891530159 0 -0.9981975871 -2.0421352391 1.6389606387 0 -3.9211371419 0.0115506155 -0.581111215 0 -2.2975445133 3.3945987342 0.3117721697 0 -1.2054120466 4.4565027089 1.1895067661 0 2.1972793964 -1.7164491992 -1.5619462204 0 3.071289167 -0.3473749481 2.4213689655 0 -2.2896880642 -3.8118688828 -0.0413131187 0 -1.2097971033 4.9368426976 -1.3083005149 0 0.7944174458 4.0518096451 -2.3753157545 0 1.0167798299 2.8328993041 -1.0015240823 Gaussian 16 24-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/water/CONF39/opt-b3l #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 imazalil CONF39 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 997 A 883 A 883 1290 997 77 77 1686.9015748543 33 33 33 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 -0.0407253010 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.400790 0.000000 4.349569 6.666983 0.000000 3.597003 6.752508 3.712812 0.000000 3.897060 7.703739 5.696007 2.223890 0.000000 3.146953 6.070801 1.434800 2.489536 4.361641 0.000000 3.973015 6.774238 2.407869 1.458231 3.622519 1.541543 0.000000 2.757534 4.558955 2.399082 3.030940 4.706794 1.512711 2.533201 0.000000 1.765146 4.009849 3.620923 3.482889 4.539990 2.561853 3.505884 1.396764 0.000000 4.035377 4.015585 2.834593 3.885887 5.727520 2.514702 3.222877 1.399736 2.387615 0.000000 3.757299 6.036603 4.623848 1.381080 2.259047 3.350177 2.537931 3.272604 3.423001 3.890515 0.000000 3.662880 7.675954 4.553083 1.360989 1.321250 3.321970 2.511317 4.008147 4.163053 5.071857 2.202309 0.000000 4.910657 7.913174 1.431244 4.464673 6.213724 2.404249 3.232737 3.607621 4.615849 4.226291 5.594025 4.975103 0.000000 2.696427 2.719591 4.758153 4.573377 5.437760 3.846756 4.695308 2.443662 1.393350 2.782792 4.151997 5.295685 5.844005 0.000000 4.541663 2.730366 4.175863 4.887861 6.474361 3.809793 4.479452 2.439893 2.777513 1.389045 4.547636 6.043611 5.531607 2.426618 0.000000 3.990275 1.763045 4.954775 5.156053 6.328162 4.307823 5.068391 2.795918 2.386581 2.389074 4.643017 6.117588 6.205243 1.387741 1.390990 0.000000 3.926391 6.709266 5.718362 2.192568 1.383733 4.355986 3.612212 4.314020 4.109332 5.097376 1.369056 2.147431 6.524658 4.751111 5.637746 5.466159 0.000000 4.723695 7.993982 2.463757 5.325067 6.783617 3.135810 4.316465 4.031517 4.693050 4.799052 6.381671 5.650409 1.502364 5.850880 5.933372 6.368404 7.168210 0.000000 4.158041 7.111814 2.881760 5.582880 6.937049 3.287992 4.729889 3.689680 4.068444 4.452673 6.427464 5.960361 2.526081 5.047216 5.362983 5.600755 7.182063 1.331157 0.000000 2.612244 6.547827 2.072821 2.708855 4.124228 1.090425 2.151955 2.143375 2.676447 3.396861 3.683772 3.089682 2.441334 4.061347 4.571460 4.811379 4.400123 2.774573 2.909998 0.000000 4.723221 6.584147 2.675331 2.084348 4.287849 2.168861 1.090194 2.760347 3.894513 2.950015 2.720216 3.334354 3.729695 4.880199 4.147821 4.958580 3.987382 4.945121 5.330034 3.055325 0.000000 4.650765 7.832725 2.612255 2.078062 3.945542 2.156319 1.090309 3.460929 4.431681 4.161954 3.356507 2.679781 2.977304 5.694117 5.478406 6.109063 4.240661 4.189318 4.886010 2.480613 1.771953 0.000000 4.898472 4.867308 2.561490 4.125501 6.184057 2.688527 3.168682 2.142908 3.370086 1.082931 4.299713 5.385973 3.968146 3.865712 2.137140 3.370172 5.610522 4.786294 4.675920 3.717558 2.646393 3.955019 0.000000 4.188096 5.351544 4.653028 2.152073 3.319433 3.527535 2.832641 3.120737 3.390402 3.350587 1.077356 3.226250 5.817287 3.867634 3.828723 4.048624 2.242908 6.657004 6.621906 4.108084 2.628876 3.786980 3.733307 0.000000 4.031726 8.464638 4.532085 2.136358 2.143588 3.489915 2.800052 4.478614 4.721162 5.617185 3.231431 1.079198 4.635740 5.971872 6.709783 6.839497 3.201012 5.259695 5.740198 3.046364 3.753788 2.572554 5.843920 4.205939 0.000000 4.968884 8.513123 2.085896 4.077164 5.657465 2.575599 2.978863 4.013930 4.945547 4.801211 5.351726 4.368423 1.098343 6.273565 6.153717 6.763725 6.153306 2.139834 3.257435 2.406224 3.648338 2.412574 4.574862 5.745242 3.857241 0.000000 5.967136 8.529640 2.025546 5.268561 7.127922 3.283636 3.918582 4.398595 5.523013 4.747648 6.386838 5.857722 1.094449 6.674296 6.032940 6.867590 7.398826 2.135690 3.202570 3.498238 4.193501 3.558947 4.266546 6.517457 5.501622 1.758070 0.000000 2.814774 2.864703 5.698822 5.226425 5.695403 4.716591 5.542824 3.420230 2.156026 3.864087 4.711809 5.751035 6.681079 1.081303 3.408175 2.155229 5.038237 6.537812 5.642288 4.750831 5.817341 6.513819 4.947006 4.534639 6.432965 7.059538 7.566646 0.000000 5.623551 2.875807 4.827795 5.712424 7.373453 4.667884 5.221193 3.418896 3.859538 2.153349 5.322239 6.939732 6.197471 3.406131 1.082030 2.155309 6.460312 6.673661 6.141566 5.516164 4.707697 6.182356 2.469645 4.477175 7.618250 6.875837 6.548656 4.301750 0.000000 4.504537 6.748225 6.687547 3.247197 2.156840 5.315126 4.634075 5.070497 4.682564 5.747434 2.202712 3.174659 7.549666 5.058793 6.070509 5.739975 1.078712 8.142701 8.061435 5.368254 4.908091 5.302510 6.331465 2.761019 4.191843 7.215117 8.429504 5.180346 6.841608 0.000000 5.490126 9.044061 3.419154 6.071049 7.374924 4.079529 5.107402 5.076988 5.676016 5.879652 7.215802 6.223880 2.182538 6.853408 7.021590 7.430702 7.912371 1.088461 2.100496 3.592741 5.791181 4.796539 5.830350 7.578737 5.669098 2.487237 2.543578 7.479225 7.756358 8.905693 0.000000 4.573423 7.568205 3.966210 6.475216 7.627546 4.286985 5.732201 4.568803 4.705138 5.348587 7.282945 6.728217 3.506029 5.555119 6.115119 6.188126 7.929552 2.106352 1.084543 3.779782 6.378096 5.875318 5.654797 7.514256 6.463692 4.148807 4.107439 5.991861 6.895299 8.763373 2.436941 0.000000 3.643977 6.040852 2.585536 5.170280 6.616670 2.825749 4.358223 2.833241 3.197249 3.500799 5.833443 5.723767 2.804219 4.069352 4.312003 4.534958 6.663149 2.116020 1.084954 2.682810 4.842179 4.746086 3.847854 5.899005 5.702612 3.609016 3.517789 4.733310 5.104052 7.483828 3.078690 1.849998 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3573364 0.2558403 0.1903250 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= 883 RedAO= T EigKep= 1.09D-06 NBF= 883 NBsUse= 880 1.00D-06 EigRej= 5.44D-07 NBFU= 880 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= 986 986 986 986 986 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.30124813537 -1647.35703407258 -0.055785937205 -1647.35695508555 0.000078987026 -1647.35738008092 -0.000424995364 -1647.35741237318 -0.000032292262 -1647.35741563585 -0.000003262675 -1647.35741603534 -0.000000399487 -1647.35741605786 -0.000000022516 -1647.35741606242 -0.000000004565 -1647.35741606256 -0.000000000136 -1647.35741606281 -0.000000000257 -1647.35741606254 0.000000000274 -1647.35741606 12 1.641713150729e+03 -7.251481308459e+03 2.275541576129e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772860562 LenY= 3771865556 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. PT26382.800S Wed Nov 24 11:48:22 2021 GINC-BELVIS20 PAULAPLA 24-Nov-2021 0 Single Point imazalil CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.3574161 RMSD=3.501e-09 Dipole=0.0728622,2.1324226,1.5447304 Quadrupole=-7.9163909,2.6373729,5.279018,-16.0859408,-4.8900612,-3.6613109 PG=C01 [X(C14H14Cl2N2O1)] 0 -0.2238911085 -0.4003406516 -2.1353083536 0 4.2163405528 -2.0850899478 0.4365585144 0 -0.5371532796 2.5497998233 1.0454603782 0 -2.377329284 -0.6598434442 0.734149803 0 -3.4118353327 -2.0698310683 -0.6396844738 0 -0.838363768 1.2770862291 0.4554396101 0 -1.9384449173 0.6087882077 1.3037050261 0 0.4253019427 0.4469520525 0.4072572179 0 0.785646373 -0.3405923685 -0.6885868947 0 1.2714780772 0.4198379093 1.5219372239 0 -1.79707944 -1.8976028841 0.9307282668 0 -3.3246417517 -0.8166084984 -0.2303788442 0 -1.2381352069 3.6478641459 0.4527223588 0 1.9417082667 -1.1183156914 -0.6981541894 0 2.4318037205 -0.3433019054 1.5485397071 0 2.75037217 -1.1056939069 0.4295555651 0 -2.4503342185 -2.7526005592 0.0842339705 0 -0.6526376318 4.1238391285 -0.8464073642 0 0.4408440819 3.6439740114 -1.4346298007 0 -1.2221750844 1.4240776071 -0.5545654034 0 -1.5700099503 0.4332420101 2.3146269492 0 -2.7976650661 1.2779579953 1.3559109809 0 1.0108500494 1.0137641735 2.3891530159 0 -0.9981975871 -2.0421352391 1.6389606387 0 -3.9211371419 0.0115506155 -0.581111215 0 -2.2975445133 3.3945987342 0.3117721697 0 -1.2054120466 4.4565027089 1.1895067661 0 2.1972793964 -1.7164491992 -1.5619462204 0 3.071289167 -0.3473749481 2.4213689655 0 -2.2896880642 -3.8118688828 -0.0413131187 0 -1.2097971033 4.9368426976 -1.3083005149 0 0.7944174458 4.0518096451 -2.3753157545 0 1.0167798299 2.8328993041 -1.0015240823