Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization imazalil CONF3 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-2886188/Gau-8587.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2886188/" chk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/water/CONF3/opt-b3lyp-p #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 CONF3 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 1.7349 1.7291 1.4055 1.4208 1.4431 1.3682 1.3516 1.3085 1.3681 1.5295 1.5117 1.097 1.09 1.0891 1.3896 1.3918 1.3865 1.3835 1.0817 1.3622 1.0773 1.0784 1.496 1.097 1.0919 1.3834 1.0809 1.385 1.081 1.0786 1.3266 1.0856 1.0824 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 113.8867 126.138 126.489 106.7899 105.1836 108.3386 111.8903 109.87 111.1002 105.8766 109.5823 113.2228 109.3333 108.3692 109.2183 109.5009 107.0062 122.3978 120.3924 117.1724 120.2923 117.2982 122.4093 121.9381 119.5017 118.5579 105.6538 122.2504 132.0896 112.0622 122.3252 125.5891 113.5915 110.1014 105.4443 109.8763 110.1495 107.4257 118.4261 120.5892 120.9845 118.9384 120.263 120.7985 119.0999 119.7977 121.1023 110.2934 121.9385 127.7678 123.3213 116.7238 119.9529 121.6644 121.7457 116.5894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -146.8022 90.3838 -31.573 -67.4822 56.2209 171.8124 -93.4121 144.5734 28.2717 76.6576 -45.3569 -161.6586 172.9108 -7.8955 1.2376 -179.5687 -172.9658 8.7055 -1.3304 -179.6591 0.8269 179.0902 -0.0024 -179.8537 -67.205 54.8737 171.7481 56.0872 178.1659 -64.9598 174.9846 -62.9367 53.9376 -151.5248 30.7628 87.2441 -90.4683 -29.4032 152.8845 1.0412 -179.1441 178.8231 -1.3622 178.7924 -1.7796 0.9636 -179.6085 -179.3964 0.7892 0.7837 -179.0308 -0.0088 179.8584 -179.4419 0.4253 -0.7824 179.0579 -179.8636 -0.0233 118.0623 -62.4526 -5.7633 173.7218 -123.918 55.5671 -179.8495 0.2392 -0.0358 -179.9471 179.4749 -0.6144 -0.3916 179.5191 179.0916 -1.177 -0.3776 179.3538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1706.4999315804 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= 1.16D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 5.58D-07 NBFU= 516 Berny optimization. local minimum Step number 10 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00363 0.00411 0.00591 0.01130 0.01422 0.01551 0.01656 0.01774 0.01851 0.02215 0.02239 0.02252 0.02275 0.02289 0.02293 0.02299 0.02315 0.02336 0.02455 0.02541 0.03053 0.03083 0.03619 0.04243 0.04686 0.05326 0.05348 0.05931 0.06297 0.07050 0.08230 0.09623 0.11628 0.13020 0.14196 0.15196 0.15819 0.15971 0.16000 0.16000 0.16001 0.16002 0.16008 0.16045 0.18410 0.19222 0.20048 0.21867 0.22389 0.22857 0.23214 0.23820 0.24183 0.24459 0.24736 0.24950 0.25254 0.27285 0.29197 0.30431 0.32120 0.32382 0.32686 0.34019 0.34170 0.34528 0.34652 0.34871 0.35074 0.35395 0.35549 0.35732 0.35885 0.35922 0.36082 0.36187 0.36336 0.36518 0.38833 0.42200 0.43381 0.44326 0.44735 0.45699 0.46772 0.47753 0.48101 0.49055 0.51292 0.52174 0.55507 0.60580 0.64208 -2.59317943e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 3.34202 3.33277 2.69595 2.73111 2.75713 2.60962 2.57243 2.49845 2.61486 2.90617 2.87299 2.06742 2.06004 2.05924 2.63796 2.64186 2.63084 2.62546 2.04499 2.58627 2.03637 2.03738 2.83623 2.07216 2.06485 2.62432 2.04346 2.62703 2.04470 2.03844 2.51598 2.05449 2.05060 2.05348 1.99311 2.19946 2.20718 1.86499 1.83513 1.88330 1.95445 1.90481 1.94300 1.85823 1.91707 1.97610 1.90211 1.88374 1.89559 1.91053 1.89429 2.14124 2.09519 2.04513 2.10202 2.04280 2.13837 2.12959 2.06950 2.08409 1.84698 2.12245 2.31375 1.95355 2.12859 2.20090 1.98099 1.90769 1.81904 1.93005 1.92645 1.89510 2.06029 2.10852 2.11437 2.06983 2.10641 2.10693 2.07449 2.08565 2.12304 1.92382 2.12619 2.23317 2.15603 2.02530 2.10185 2.12333 2.11765 2.04220 -2.54147 1.59744 -0.52899 -1.16096 1.00244 3.02559 -1.63568 2.53592 0.48191 1.32147 -0.79011 -2.84412 3.00796 -0.13388 0.02110 -3.12074 -3.00996 0.14914 -0.02398 3.13511 0.01620 3.13941 -0.00216 -3.14047 -1.21460 0.90066 2.96614 0.93665 3.05191 -1.16579 3.02568 -1.14225 0.92323 -2.70045 0.50403 1.47269 -1.60602 -0.58106 2.62342 0.04372 -3.09837 3.12412 -0.01797 3.09501 -0.04820 0.01292 -3.13029 -3.13024 0.01129 0.01184 -3.12982 -0.00208 -3.14070 3.14114 0.00252 -0.01198 3.12607 3.12990 -0.01523 2.10676 -1.03488 -0.04442 3.09712 -2.14183 0.99971 3.14031 -0.00011 -0.00122 3.14154 3.13818 -0.00459 -0.00638 3.13403 3.12284 -0.01716 -0.01870 3.12449 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00004 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00006 0.00010 -0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00004 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00003 -0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00012 0.00012 -0.00003 -0.00004 -0.00004 0.00005 0.00009 0.00007 -0.00006 -0.00002 -0.00004 -0.00001 -0.00004 0.00008 0.00005 0.00009 0.00000 -0.00000 -0.00009 -0.00007 0.00002 0.00013 0.00001 0.00008 0.00004 0.00007 0.00002 -0.00002 0.00001 0.00004 -0.00000 0.00003 0.00004 0.00011 0.00012 0.00020 0.00004 0.00012 0.00004 0.00003 -0.00003 -0.00004 -0.00007 -0.00002 0.00000 0.00005 0.00005 0.00003 0.00006 0.00005 0.00002 0.00004 -0.00003 -0.00001 -0.00013 -0.00001 -0.00009 0.00003 -0.00009 -0.00005 -0.00008 -0.00004 -0.00008 -0.00004 -0.00002 -0.00005 -0.00000 -0.00003 -0.00002 0.00001 -0.00004 -0.00002 0.00007 0.00005 0.00003 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00004 -0.00006 -0.00002 -0.00005 -0.00003 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00005 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00005 -0.00012 0.00004 0.00004 0.00002 -0.00002 0.00001 -0.00005 0.00002 0.00004 -0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00003 -0.00000 -0.00003 0.00002 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00004 -0.00004 -0.00009 0.00001 0.00003 0.00002 -0.00002 -0.00007 -0.00008 0.00008 0.00003 0.00002 0.00007 0.00002 -0.00002 -0.00006 -0.00003 -0.00002 0.00005 0.00007 -0.00007 -0.00008 0.00006 0.00006 -0.00022 -0.00017 -0.00018 -0.00017 -0.00011 -0.00012 -0.00016 -0.00011 -0.00012 0.00007 0.00002 -0.00000 -0.00005 0.00009 0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00008 0.00001 0.00003 -0.00004 -0.00006 -0.00004 -0.00007 -0.00005 -0.00003 -0.00007 0.00004 -0.00000 -0.00003 -0.00003 0.00003 0.00002 0.00022 0.00015 0.00019 0.00012 0.00022 0.00015 0.00002 0.00006 0.00001 0.00005 0.00002 -0.00001 0.00006 0.00002 -0.00011 -0.00009 -0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00006 0.00007 0.00003 -0.00003 -0.00002 -0.00002 0.00003 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00006 -0.00002 0.00007 -0.00001 0.00006 -0.00001 0.00005 -0.00002 -0.00014 -0.00007 0.00018 0.00007 -0.00014 -0.00013 -0.00011 -0.00015 -0.00013 -0.00011 -0.00012 -0.00011 -0.00009 0.00010 0.00013 0.00012 0.00015 0.00013 0.00016 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00016 -0.00004 -0.00007 0.00005 0.00013 0.00010 0.00011 0.00008 0.00014 0.00011 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00004 -0.00000 -0.00001 3.34202 3.33278 2.69596 2.73111 2.75713 2.60962 2.57242 2.49843 2.61486 2.90615 2.87298 2.06742 2.06003 2.05923 2.63796 2.64185 2.63083 2.62547 2.04500 2.58625 2.03637 2.03738 2.83623 2.07216 2.06485 2.62432 2.04345 2.62702 2.04469 2.03844 2.51597 2.05449 2.05060 2.05348 1.99311 2.19946 2.20718 1.86499 1.83513 1.88329 1.95445 1.90481 1.94299 1.85821 1.91710 1.97609 1.90212 1.88372 1.89560 1.91051 1.89431 2.14126 2.09518 2.04512 2.10203 2.04278 2.13837 2.12959 2.06950 2.08409 1.84698 2.12245 2.31375 1.95355 2.12858 2.20090 1.98102 1.90769 1.81905 1.93004 1.92643 1.89510 2.06028 2.10853 2.11437 2.06982 2.10642 2.10694 2.07448 2.08565 2.12305 1.92381 2.12619 2.23318 2.15603 2.02529 2.10186 2.12333 2.11765 2.04220 -2.54141 1.59751 -0.52897 -1.16098 1.00242 3.02557 -1.63566 2.53594 0.48190 1.32149 -0.79010 -2.84414 3.00802 -0.13390 0.02117 -3.12076 -3.00990 0.14912 -0.02393 3.13509 0.01606 3.13935 -0.00198 -3.14040 -1.21474 0.90053 2.96604 0.93651 3.05178 -1.16590 3.02555 -1.14236 0.92315 -2.70035 0.50417 1.47280 -1.60587 -0.58093 2.62358 0.04373 -3.09836 3.12410 -0.01799 3.09502 -0.04821 0.01295 -3.13028 -3.13024 0.01128 0.01183 -3.12983 -0.00210 -3.14073 3.14115 0.00251 -0.01214 3.12603 3.12984 -0.01517 2.10689 -1.03478 -0.04431 3.09720 -2.14169 0.99982 3.14031 -0.00010 -0.00121 3.14157 3.13819 -0.00459 -0.00636 3.13404 3.12280 -0.01720 -0.01871 3.12447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.000630 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.091930e-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 1.7685 1.7636 1.4266 1.4452 1.459 1.381 1.3613 1.3221 1.3837 1.5379 1.5203 1.094 1.0901 1.0897 1.3959 1.398 1.3922 1.3893 1.0822 1.3686 1.0776 1.0781 1.5009 1.0965 1.0927 1.3887 1.0814 1.3902 1.082 1.0787 1.3314 1.0872 1.0851 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 114.1968 126.0198 126.4623 106.8562 105.145 107.9049 111.9815 109.1375 111.3258 106.4687 109.84 113.2225 108.9826 107.9302 108.6093 109.4652 108.5346 122.6842 120.0456 117.1774 120.4368 117.0437 122.5194 122.0163 118.5738 119.4098 105.8242 121.6076 132.5681 111.9304 121.9589 126.1021 113.5024 109.3025 104.2235 110.5836 110.3776 108.5813 118.0459 120.8093 121.1448 118.5927 120.6887 120.7184 118.8597 119.499 121.6413 110.2268 121.8217 127.9512 123.5315 116.0413 120.4271 121.6581 121.3326 117.0093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -145.6156 91.5267 -30.309 -66.5179 57.4356 173.3537 -93.7177 145.2975 27.6116 75.7149 -45.2699 -162.9558 172.3437 -7.6709 1.2091 -178.8055 -172.4579 8.5448 -1.3741 179.6286 0.9282 179.8752 -0.1239 -179.9358 -69.5914 51.6041 169.9475 53.6663 174.8618 -66.7948 173.3584 -65.4461 52.8973 -154.7243 28.879 84.3788 -92.0179 -33.2923 150.3111 2.5048 -177.5235 178.9987 -1.0296 177.3312 -2.7616 0.7401 -179.3527 -179.3493 0.6471 0.6781 -179.3256 -0.1193 -179.9491 179.9743 0.1445 -0.6866 179.1107 179.3302 -0.8724 120.7086 -59.2944 -2.5453 177.4517 -122.7176 57.2794 179.9264 -0.0065 -0.0699 179.9972 179.8046 -0.2628 -0.3657 179.5669 178.9253 -0.9832 -1.0716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0410164116 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 5.348030 0.000000 4.381619 6.678839 0.000000 4.622453 6.547657 2.936447 0.000000 6.631429 7.148963 4.201206 2.206241 0.000000 3.082659 6.030588 1.405453 2.482420 4.309505 0.000000 3.627046 6.719771 2.380608 1.443081 3.592489 1.529483 0.000000 2.715245 4.519179 2.417560 2.940155 4.483190 1.511654 2.507807 0.000000 1.734850 3.971483 3.673777 3.905375 5.569992 2.543011 3.336134 1.389565 0.000000 3.987127 3.980025 2.820947 3.194274 4.030210 2.520118 3.340420 1.391791 2.373680 0.000000 4.822225 5.913981 4.036039 1.368176 2.240584 3.394277 2.506613 3.272211 3.943066 3.286182 0.000000 5.828563 7.218947 3.105443 1.351583 1.308492 3.251684 2.495796 3.782409 4.954742 3.655382 2.183349 0.000000 4.751632 7.151388 1.420770 4.344918 5.553124 2.368762 3.607369 3.186412 4.216366 3.616692 5.414031 4.482687 0.000000 2.671746 2.688877 4.811534 4.851040 6.197089 3.826971 4.559100 2.432760 1.386462 2.769222 4.558165 5.829111 5.300731 0.000000 4.493261 2.699698 4.181845 4.280643 4.827024 3.805637 4.554481 2.426603 2.759014 1.383504 3.983200 4.746920 4.828080 2.410700 0.000000 3.959363 1.729109 4.995285 4.990397 5.860209 4.301482 5.043365 2.790113 2.379481 2.384701 4.561207 5.724144 5.537295 1.383351 1.385038 0.000000 6.095946 6.340009 4.656287 2.175629 1.368127 4.363325 3.578298 4.207787 5.025652 3.804714 1.362232 2.126421 6.041234 5.476692 4.353217 5.165961 0.000000 4.618596 6.273854 2.440853 5.120521 6.262339 2.980312 4.462695 3.101329 3.876018 3.346793 5.933002 5.370997 1.495969 4.677660 4.242827 4.816516 6.563672 0.000000 4.336161 6.349786 3.476270 5.989066 7.362094 3.620853 5.132664 3.601089 3.924714 4.099187 6.727327 6.442993 2.485555 4.634503 4.787085 5.009305 7.513390 1.326559 0.000000 2.619910 6.495325 2.055896 3.378330 5.340214 1.096979 2.112030 2.144766 2.686347 3.375279 4.277825 4.222760 2.451077 4.053615 4.542399 4.795640 5.357656 3.022236 3.302552 0.000000 4.336801 7.782908 2.586534 2.076563 3.966737 2.150580 1.090012 3.444843 4.290727 4.264970 3.308657 2.732762 3.669747 5.575521 5.548479 6.090050 4.217501 4.802872 5.491416 2.444070 0.000000 3.082685 6.648212 3.316328 2.063796 4.254305 2.153518 1.089116 2.785226 3.154899 3.805681 2.646139 3.330122 4.408040 4.339520 4.832674 5.040488 3.925460 5.106657 5.561247 2.387858 1.751778 0.000000 4.855562 4.824391 2.503473 3.041670 3.435219 2.713783 3.417633 2.142405 3.360180 1.081694 3.336281 3.090793 3.384931 3.850809 2.124844 3.359149 3.552350 3.351317 4.379976 3.701511 4.179321 4.132690 0.000000 4.286528 5.502293 4.564384 2.146054 3.299275 3.630075 2.809217 3.278381 3.554997 3.503163 1.077307 3.210507 5.857666 4.047003 3.989786 4.233517 2.232405 6.234590 6.847301 4.344833 3.714238 2.531061 3.859944 0.000000 6.253894 7.958792 2.859343 2.132731 2.125454 3.385831 2.801838 4.216521 5.483171 4.159663 3.214319 1.078414 4.093338 6.471662 5.370482 6.405794 3.176857 5.181588 6.317345 4.255262 2.677268 3.784226 3.458562 4.194419 0.000000 4.590796 7.775863 2.072060 4.750289 6.222922 2.615887 3.731972 3.657839 4.469490 4.394242 5.885316 5.043628 1.097036 5.668473 5.606785 6.136852 6.662678 2.134796 2.601033 2.241445 3.604357 4.386481 4.310219 6.231838 4.617867 0.000000 5.834168 7.910608 2.009224 4.843206 5.706635 3.261553 4.295653 4.099242 5.228537 4.284887 5.973348 4.680999 1.091866 6.257659 5.479623 6.345424 6.408701 2.134341 3.211181 3.456122 4.201614 5.211224 3.804906 6.558727 4.087962 1.764392 0.000000 2.799732 2.841444 5.761880 5.734437 7.157520 4.690924 5.354333 3.407978 2.148491 3.850138 5.370428 6.795510 6.169364 1.080943 3.393200 2.149814 6.343350 5.491781 5.234804 4.743781 6.342811 4.965326 4.931739 4.706629 7.457593 6.420326 7.167653 0.000000 5.574182 2.855660 4.812236 4.858684 4.932970 4.662286 5.347893 3.401764 3.839960 2.142427 4.480495 5.080214 5.440446 3.391723 1.080975 2.149424 4.533428 4.828606 5.479612 5.478208 6.301614 5.718415 2.445447 4.615091 5.693983 6.328171 5.932169 4.289351 0.000000 6.807343 6.359737 5.653940 3.229596 2.143895 5.336451 4.598364 4.987626 5.668293 4.437009 2.195153 3.154191 7.010956 5.895966 4.693103 5.437927 1.078561 7.419695 8.350095 6.326579 5.271130 4.835254 4.240245 2.745436 4.166682 7.674094 7.371218 6.697205 4.705114 0.000000 5.203667 5.843748 2.825629 5.269706 6.072997 3.476690 4.893288 3.277217 4.133685 3.055949 5.943221 5.367493 2.208374 4.694015 3.764539 4.517047 6.389733 1.085557 2.091937 3.791289 5.342283 5.595593 2.923376 6.307811 5.239927 3.090169 2.537253 5.578167 4.144821 7.152296 0.000000 4.738319 6.011534 4.384730 6.744874 8.027326 4.455121 5.976808 4.116485 4.225277 4.441077 7.337150 7.216036 3.477614 4.627871 4.831864 4.903516 8.089890 2.106844 1.082384 4.195296 6.441081 6.339323 4.820570 7.386553 7.170491 3.680937 4.120766 5.117118 5.448391 8.842988 2.436839 0.000000 4.099086 7.009988 3.747936 6.192651 7.787618 3.719838 5.129330 3.961759 4.135627 4.745984 7.008890 6.756617 2.738524 5.001430 5.525556 5.620431 7.921138 2.109037 1.084007 3.093741 5.360718 5.445058 5.078780 7.063719 6.591500 2.394220 3.527913 5.483580 6.321156 8.811969 3.068667 1.843085 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3480545 0.2688868 0.2074948 0 0 0 0 0 0 0 0 0 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 5.409426 0.000000 4.457926 6.744111 0.000000 4.594906 6.522983 2.980398 0.000000 6.596100 7.025911 4.260211 2.223830 0.000000 3.123082 6.078837 1.426636 2.502648 4.338708 0.000000 3.631430 6.753550 2.397791 1.459011 3.625528 1.537880 0.000000 2.752747 4.559648 2.443432 2.942996 4.466704 1.520319 2.525276 0.000000 1.768518 4.008686 3.718502 3.866686 5.503269 2.559715 3.336353 1.395948 0.000000 4.031254 4.016999 2.827897 3.219263 4.015745 2.528666 3.371179 1.398010 2.384498 0.000000 4.750108 5.871094 4.104271 1.380952 2.257707 3.424844 2.530896 3.287479 3.881433 3.354380 0.000000 5.815546 7.142896 3.141915 1.361272 1.322122 3.270251 2.518421 3.763664 4.906373 3.630361 2.202338 0.000000 4.876975 7.272509 1.445242 4.411730 5.640414 2.411263 3.643155 3.243837 4.310435 3.648182 5.505608 4.546208 0.000000 2.702725 2.720891 4.860065 4.800420 6.091852 3.848392 4.560894 2.444657 1.392183 2.783861 4.476282 5.755961 5.406019 0.000000 4.540803 2.730834 4.200596 4.278146 4.756314 3.821320 4.579619 2.438064 2.772955 1.389336 4.009970 4.687395 4.882009 2.426249 0.000000 3.995291 1.763627 5.026415 4.948145 5.745333 4.315293 5.048964 2.796035 2.384283 2.389871 4.511576 5.639014 5.619590 1.388731 1.390166 0.000000 6.024389 6.226475 4.729863 2.193358 1.383726 4.395430 3.609652 4.204419 4.946373 3.838761 1.368595 2.149102 6.141722 5.358570 4.328076 5.063101 0.000000 4.743145 6.428466 2.464013 5.186786 6.343770 3.011554 4.498328 3.160280 3.980407 3.388972 6.029236 5.427448 1.500867 4.806748 4.319548 4.928495 6.664690 0.000000 4.536210 6.594144 3.521605 6.085572 7.465550 3.688880 5.202444 3.716386 4.110737 4.193701 6.854264 6.524034 2.496573 4.857492 4.928986 5.206354 7.639510 1.331399 0.000000 2.690241 6.558539 2.062901 3.400805 5.373852 1.094033 2.125071 2.153438 2.723334 3.376929 4.300828 4.250840 2.471195 4.095225 4.559033 4.821738 5.385432 3.020048 3.338662 0.000000 4.379104 7.813555 2.563342 2.086099 3.995292 2.150214 1.090125 3.454642 4.307267 4.267703 3.331306 2.747868 3.666210 5.589781 5.552308 6.091761 4.247674 4.802895 5.526391 2.467635 0.000000 3.063829 6.705174 3.334513 2.072458 4.281316 2.160882 1.089702 2.817133 3.162437 3.860890 2.657898 3.349929 4.441056 4.353936 4.886513 5.069437 3.945635 5.142792 5.636395 2.396876 1.769475 0.000000 4.889562 4.870233 2.471090 3.098848 3.483622 2.702205 3.444942 2.138387 3.365166 1.082165 3.464487 3.097204 3.363234 3.866023 2.139608 3.371590 3.669761 3.341140 4.410210 3.673946 4.161368 4.183373 0.000000 4.179374 5.500484 4.621251 2.151299 3.318429 3.648429 2.819399 3.302808 3.491195 3.600179 1.077600 3.226135 5.935905 3.974994 4.063399 4.220743 2.242672 6.323089 6.971222 4.349923 3.727200 2.529319 4.002836 0.000000 6.258515 7.874888 2.861268 2.137547 2.142470 3.388753 2.815186 4.179993 5.437224 4.095181 3.231276 1.078135 4.125704 6.401625 5.281104 6.310344 3.201112 5.201349 6.360038 4.276819 2.685741 3.799646 3.395594 4.205923 0.000000 4.737440 7.917336 2.082987 4.796658 6.292707 2.653012 3.750371 3.719938 4.580523 4.429839 5.951260 5.092603 1.096542 5.793618 5.670473 6.235011 6.739079 2.147608 2.623592 2.272845 3.589716 4.401098 4.288556 6.282422 4.645857 0.000000 5.953298 8.001834 2.014617 4.894109 5.780796 3.291840 4.318960 4.134423 5.303127 4.285198 6.050477 4.729209 1.092674 6.340590 5.499457 6.399067 6.496946 2.142108 3.218295 3.478613 4.185143 5.233368 3.750119 6.623499 4.106723 1.777619 0.000000 2.825104 2.866897 5.817302 5.669107 7.032038 4.715139 5.349967 3.421302 2.156296 3.865201 5.256582 6.712252 6.288862 1.081351 3.408193 2.156679 6.191707 5.636218 5.483636 4.795672 6.360300 4.968269 4.947363 4.591876 7.385819 6.566040 7.268311 0.000000 5.622689 2.875634 4.828234 4.873032 4.874091 4.681131 5.381604 3.416702 3.854945 2.153010 4.538844 5.028651 5.484631 3.405720 1.082007 2.154071 4.540149 4.895570 5.603770 5.493423 6.306045 5.782364 2.472995 4.724615 5.601774 6.380668 5.939001 4.301847 0.000000 6.718046 6.219584 5.731356 3.248043 2.156927 5.368981 4.630084 4.985999 5.579900 4.481741 2.202829 3.176261 7.116875 5.760471 4.674993 5.324770 1.078696 7.529284 8.484676 6.351928 5.302293 4.856076 4.376933 2.761559 4.191573 7.754391 7.465986 6.517313 4.726901 0.000000 5.258639 5.932254 2.813201 5.290594 6.111911 3.456079 4.885740 3.263578 4.158808 3.029521 5.996056 5.379428 2.206196 4.745291 3.774913 4.558482 6.449354 1.087189 2.102554 3.745146 5.304145 5.588841 2.861630 6.354908 5.216441 3.098132 2.546537 5.644390 4.155819 7.223625 0.000000 4.924626 6.282539 4.426339 6.837015 8.124079 4.512437 6.042671 4.220660 4.404060 4.534048 7.462152 7.290341 3.490283 4.861631 4.982804 5.118562 8.212277 2.113453 1.085133 4.218666 6.474280 6.412590 4.854257 7.512438 7.204900 3.706690 4.130710 5.383026 5.583771 8.975879 2.451629 0.000000 4.374389 7.297389 3.803329 6.310347 7.908265 3.818766 5.224350 4.116291 4.379428 4.868448 7.156030 6.856260 2.744662 5.278818 5.697605 5.857828 8.064926 2.111420 1.086655 3.174787 5.420378 5.550383 5.126394 7.209495 6.652941 2.410728 3.524656 5.797732 6.470506 8.963040 3.077086 1.851846 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3333701 0.2697094 0.2059616 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 1686.6623341882 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 -0.0401167070 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 1694.3822378649 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 -0.0409510854 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 1692.4996225112 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 -0.0407194116 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 1692.5677727320 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 -0.0407202172 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 1692.8989469600 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 -0.0407422608 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 1692.8716463206 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 -0.0407370278 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 1692.8508043736 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 -0.0407369485 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 1692.8046795726 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 -0.0407359623 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 1692.7589718142 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 -0.0407325711 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= 1.24D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 5.94D-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= 534 534 534 534 534 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1646.84169381100 -1647.03295713889 -0.191263327892 -1647.27370121425 -0.240744075354 -1647.28626570216 -0.012564487911 -1647.29439211281 -0.008126410655 -1647.29471425031 -0.000322137494 -1647.29474322869 -0.000028978387 -1647.29474558743 -0.000002358739 -1647.29474590459 -0.000000317161 -1647.29474592396 -0.000000019370 -1647.29474592744 -0.000000003477 -1647.29474592765 -0.000000000214 -1647.29474592774 -0.000000000088 -1647.29474592776 -0.000000000021 -1647.29474592768 0.000000000086 -1647.29474593 15 1.642509226279e+03 -7.291011380724e+03 2.294740510727e+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. -4.82488417e-01 2.13857630e+00 1.12663100e+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 -0.003766440 0.004395151 -0.013856202 0.013130592 -0.007966512 0.000714950 -0.007897541 -0.002151974 0.009738674 -0.001739227 0.002517042 -0.003208795 -0.003149395 -0.005459157 0.014493468 0.000565157 -0.003562282 -0.011012731 -0.004229809 0.004023713 -0.007743630 -0.000013732 0.000796133 0.000767205 0.002277982 -0.002392428 0.005224620 -0.001392306 0.000291515 0.004843692 0.004514941 -0.008004576 -0.007345570 -0.007457263 0.014970581 0.003641528 0.001541596 0.012373733 0.001362188 0.002850528 -0.000917870 -0.004213895 0.000763519 -0.001173086 0.005124817 -0.006905250 0.003925927 -0.000437091 0.005351997 -0.013365048 0.000000808 0.001378781 0.000632646 0.002663160 0.003087606 0.001762481 -0.003062886 0.000014260 0.000163359 0.002084108 0.000017815 0.001205424 0.001677152 0.001263377 -0.000975433 -0.000412818 -0.001510982 0.000870754 -0.000422058 0.000291309 0.000803339 -0.000309629 0.000564921 0.000650511 -0.000874677 -0.000692952 -0.000800697 -0.001096607 -0.000328180 -0.000840095 0.001525922 0.000254822 -0.000168081 -0.000427771 0.000640428 -0.000568184 0.000633300 0.000198717 -0.000363758 -0.000015051 -0.000252246 -0.001332984 0.000985050 0.002054125 0.000069485 0.000203599 -0.001427149 0.000590368 -0.001244830 0.014970581 0.004678612 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1647.29783619311 -1647.29783824204 -0.000002048928 -1647.29783825480 -0.000000012755 -1647.29783825932 -0.000000004521 -1647.29783826004 -0.000000000724 -1647.29783826009 -0.000000000050 -1647.29783826013 -0.000000000042 -1647.29783826006 0.000000000077 -1647.29783826 8 1.641976179171e+03 -7.263159512894e+03 2.281158995580e+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) PT56663.800S Wed Nov 24 02:56:01 2021 -1.54007517e-01 2.28187354e+00 1.12641180e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1647.2978383 5.277E-9 7.298E-6 -2.8151331,5.1610496,-2.3459165,-7.4420702,11.0668424,6.7144847 C01 [X(C14H14Cl2N2O1)] 0.0919424 1.9119551 -1.6838774 0.000006117 -0.000004740 0.000000089 0.000005419 0.000002934 0.000004822 -0.000006112 0.000004027 -0.000000440 0.000007664 -0.000002670 0.000013313 0.000021910 0.000023564 -0.000013026 0.000007222 -0.000019166 0.000000156 0.000002700 0.000009892 0.000004753 -0.000011744 0.000006312 -0.000003908 -0.000000369 0.000000108 0.000011552 -0.000004944 -0.000003551 -0.000004909 0.000009569 0.000004103 0.000013310 -0.000006707 -0.000022752 -0.000011858 -0.000000053 -0.000008114 -0.000002166 0.000009092 0.000001556 -0.000009001 0.000009756 -0.000006175 0.000001098 -0.000009562 0.000010771 0.000013494 -0.000014140 -0.000007912 -0.000011200 0.000001113 0.000006484 -0.000001886 -0.000006158 0.000005169 0.000001267 -0.000007449 -0.000000668 -0.000006279 0.000000899 -0.000003450 -0.000005482 0.000003630 -0.000001073 -0.000000350 -0.000002518 0.000000647 0.000001787 0.000004606 -0.000002157 -0.000000408 -0.000003823 -0.000000612 -0.000000853 -0.000003015 -0.000002466 -0.000000926 -0.000004026 0.000002931 -0.000004354 0.000001648 0.000000571 0.000007681 0.000000650 0.000005317 0.000001716 0.000001670 -0.000002132 0.000002482 -0.000006354 0.000001839 -0.000001758 -0.000005114 0.000003334 0.000001705 -0.000001575 -0.000001922 -0.000000422 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-BELVIS28 PAULAPLA Optimization imazalil CONF3 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 CONF3 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/CONF3/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 1.7685 1.7636 1.4266 1.4452 1.459 1.381 1.3613 1.3221 1.3837 1.5379 1.5203 1.094 1.0901 1.0897 1.3959 1.398 1.3922 1.3893 1.0822 1.3686 1.0776 1.0781 1.5009 1.0965 1.0927 1.3887 1.0814 1.3902 1.082 1.0787 1.3314 1.0872 1.0851 1.0867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 33 114.1968 126.0198 126.4623 106.8562 105.145 107.9049 111.9815 109.1375 111.3258 106.4687 109.84 113.2225 108.9826 107.9302 108.6093 109.4652 108.5346 122.6842 120.0456 117.1774 120.4368 117.0437 122.5194 122.0163 118.5738 119.4098 105.8242 121.6076 132.5681 111.9304 121.9589 126.1021 113.5024 109.3025 104.2235 110.5836 110.3776 108.5813 118.0459 120.8093 121.1448 118.5927 120.6887 120.7184 118.8597 119.499 121.6413 110.2268 121.8217 127.9512 123.5315 116.0413 120.4271 121.6581 121.3326 117.0093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -145.6156 91.5267 -30.309 -66.5179 57.4356 173.3537 -93.7177 145.2975 27.6116 75.7149 -45.2699 -162.9558 172.3437 -7.6709 1.2091 -178.8055 -172.4579 8.5448 -1.3741 179.6286 0.9282 179.8752 -0.1239 -179.9358 -69.5914 51.6041 169.9475 53.6663 174.8618 -66.7948 173.3584 -65.4461 52.8973 -154.7243 28.879 84.3788 -92.0179 -33.2923 150.3111 2.5048 -177.5235 178.9987 -1.0296 177.3312 -2.7616 0.7401 -179.3527 -179.3493 0.6471 0.6781 -179.3256 -0.1193 -179.9491 179.9743 0.1445 -0.6866 179.1107 179.3302 -0.8724 120.7086 -59.2944 -2.5453 177.4517 -122.7176 57.2794 179.9264 -0.0065 -0.0699 179.9972 179.8046 -0.2628 -0.3657 179.5669 178.9253 -0.9832 -1.0716 179.0199 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00261 0.00347 0.00427 0.00740 0.00747 0.01085 0.01172 0.01354 0.01678 0.01732 0.01894 0.01997 0.02047 0.02229 0.02493 0.02516 0.02674 0.02884 0.03012 0.03173 0.04041 0.04269 0.05093 0.05158 0.05244 0.05797 0.06219 0.06817 0.07035 0.07115 0.08469 0.09991 0.10140 0.10298 0.10724 0.11014 0.11266 0.11708 0.11791 0.12013 0.12235 0.12480 0.14045 0.14935 0.15316 0.16881 0.16942 0.18030 0.18710 0.19106 0.19850 0.20315 0.22161 0.22985 0.23680 0.24259 0.24479 0.24577 0.25093 0.25297 0.28459 0.29614 0.30715 0.31526 0.32647 0.32935 0.33603 0.34116 0.34397 0.34660 0.34982 0.35111 0.35268 0.35609 0.36283 0.36450 0.36485 0.37063 0.37355 0.37389 0.39277 0.40426 0.41278 0.42034 0.43474 0.43863 0.45849 0.46456 0.47962 0.50675 0.56305 0.62102 Angle between quadratic step and forces= 82.14 degrees. 1 2 0.00139553 0.00000066 0.00000036 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 3.34202 3.33277 2.69595 2.73111 2.75713 2.60962 2.57243 2.49845 2.61486 2.90617 2.87299 2.06742 2.06004 2.05924 2.63796 2.64186 2.63084 2.62546 2.04499 2.58627 2.03637 2.03738 2.83623 2.07216 2.06485 2.62432 2.04346 2.62703 2.04470 2.03844 2.51598 2.05449 2.05060 2.05348 1.99311 2.19946 2.20718 1.86499 1.83513 1.88330 1.95445 1.90481 1.94300 1.85823 1.91707 1.97610 1.90211 1.88374 1.89559 1.91053 1.89429 2.14124 2.09519 2.04513 2.10202 2.04280 2.13837 2.12959 2.06950 2.08409 1.84698 2.12245 2.31375 1.95355 2.12859 2.20090 1.98099 1.90769 1.81904 1.93005 1.92645 1.89510 2.06029 2.10852 2.11437 2.06983 2.10641 2.10693 2.07449 2.08565 2.12304 1.92382 2.12619 2.23317 2.15603 2.02530 2.10185 2.12333 2.11765 2.04220 -2.54147 1.59744 -0.52899 -1.16096 1.00244 3.02559 -1.63568 2.53592 0.48191 1.32147 -0.79011 -2.84412 3.00796 -0.13388 0.02110 -3.12074 -3.00996 0.14914 -0.02398 3.13511 0.01620 3.13941 -0.00216 -3.14047 -1.21460 0.90066 2.96614 0.93665 3.05191 -1.16579 3.02568 -1.14225 0.92323 -2.70045 0.50403 1.47269 -1.60602 -0.58106 2.62342 0.04372 -3.09837 3.12412 -0.01797 3.09501 -0.04820 0.01292 -3.13029 -3.13024 0.01129 0.01184 -3.12982 -0.00208 -3.14070 3.14114 0.00252 -0.01198 3.12607 3.12990 -0.01523 2.10676 -1.03488 -0.04442 3.09712 -2.14183 0.99971 3.14031 -0.00011 -0.00122 3.14154 3.13818 -0.00459 -0.00638 3.13403 3.12284 -0.01716 -0.01870 3.12449 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 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-0.00088 -0.00106 -0.00080 -0.00108 -0.00082 0.00000 0.00011 -0.00025 -0.00015 -0.00012 -0.00010 0.00013 0.00015 0.00016 0.00010 0.00006 -0.00000 -0.00003 -0.00006 -0.00004 -0.00008 -0.00014 -0.00002 -0.00005 0.00006 0.00092 0.00068 0.00083 0.00059 0.00093 0.00070 0.00002 0.00005 0.00008 0.00012 -0.00004 -0.00007 0.00000 -0.00003 -0.00024 -0.00022 -0.00000 0.00002 3.34201 3.33279 2.69596 2.73106 2.75713 2.60962 2.57240 2.49841 2.61486 2.90615 2.87297 2.06745 2.06003 2.05922 2.63796 2.64186 2.63084 2.62548 2.04499 2.58626 2.03637 2.03739 2.83622 2.07216 2.06486 2.62432 2.04345 2.62700 2.04469 2.03844 2.51597 2.05448 2.05060 2.05347 1.99319 2.19942 2.20720 1.86499 1.83515 1.88325 1.95445 1.90482 1.94295 1.85824 1.91713 1.97605 1.90216 1.88374 1.89561 1.91054 1.89425 2.14125 2.09520 2.04510 2.10203 2.04276 2.13839 2.12960 2.06949 2.08409 1.84699 2.12245 2.31375 1.95355 2.12860 2.20089 1.98108 1.90771 1.81905 1.93005 1.92638 1.89505 2.06027 2.10854 2.11438 2.06982 2.10642 2.10694 2.07447 2.08565 2.12306 1.92380 2.12618 2.23320 2.15603 2.02528 2.10187 2.12332 2.11766 2.04220 -2.54110 1.59790 -0.52863 -1.16133 1.00215 3.02525 -1.63554 2.53604 0.48204 1.32143 -0.79018 -2.84418 3.00786 -0.13406 0.02116 -3.12076 -3.00974 0.14927 -0.02393 3.13508 0.01607 3.13937 -0.00200 -3.14041 -1.21550 0.89981 2.96527 0.93570 3.05101 -1.16672 3.02478 -1.14310 0.92236 -2.70159 0.50315 1.47163 -1.60681 -0.58214 2.62261 0.04372 -3.09826 3.12386 -0.01812 3.09490 -0.04830 0.01305 -3.13015 -3.13007 0.01139 0.01190 -3.12983 -0.00211 -3.14077 3.14110 0.00244 -0.01212 3.12605 3.12985 -0.01516 2.10768 -1.03420 -0.04360 3.09771 -2.14089 1.00042 3.14033 -0.00006 -0.00114 -3.14153 3.13815 -0.00466 -0.00638 3.13400 3.12259 -0.01738 -0.01870 3.12451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.006039 0.001396 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.767540e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1692.7589718142 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 -0.0407325711 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.409426 0.000000 4.457926 6.744111 0.000000 4.594906 6.522983 2.980398 0.000000 6.596100 7.025911 4.260211 2.223830 0.000000 3.123082 6.078837 1.426636 2.502648 4.338708 0.000000 3.631430 6.753550 2.397791 1.459011 3.625528 1.537880 0.000000 2.752747 4.559648 2.443432 2.942996 4.466704 1.520319 2.525276 0.000000 1.768518 4.008686 3.718502 3.866686 5.503269 2.559715 3.336353 1.395948 0.000000 4.031254 4.016999 2.827897 3.219263 4.015745 2.528666 3.371179 1.398010 2.384498 0.000000 4.750108 5.871094 4.104271 1.380952 2.257707 3.424844 2.530896 3.287479 3.881433 3.354380 0.000000 5.815546 7.142896 3.141915 1.361272 1.322122 3.270251 2.518421 3.763664 4.906373 3.630361 2.202338 0.000000 4.876975 7.272509 1.445242 4.411730 5.640414 2.411263 3.643155 3.243837 4.310435 3.648182 5.505608 4.546208 0.000000 2.702725 2.720891 4.860065 4.800420 6.091852 3.848392 4.560894 2.444657 1.392183 2.783861 4.476282 5.755961 5.406019 0.000000 4.540803 2.730834 4.200596 4.278146 4.756314 3.821320 4.579619 2.438064 2.772955 1.389336 4.009970 4.687395 4.882009 2.426249 0.000000 3.995291 1.763627 5.026415 4.948145 5.745333 4.315293 5.048964 2.796035 2.384283 2.389871 4.511576 5.639014 5.619590 1.388731 1.390166 0.000000 6.024389 6.226475 4.729863 2.193358 1.383726 4.395430 3.609652 4.204419 4.946373 3.838761 1.368595 2.149102 6.141722 5.358570 4.328076 5.063101 0.000000 4.743145 6.428466 2.464013 5.186786 6.343770 3.011554 4.498328 3.160280 3.980407 3.388972 6.029236 5.427448 1.500867 4.806748 4.319548 4.928495 6.664690 0.000000 4.536210 6.594144 3.521605 6.085572 7.465550 3.688880 5.202444 3.716386 4.110737 4.193701 6.854264 6.524034 2.496573 4.857492 4.928986 5.206354 7.639510 1.331399 0.000000 2.690241 6.558539 2.062901 3.400805 5.373852 1.094033 2.125071 2.153438 2.723334 3.376929 4.300828 4.250840 2.471195 4.095225 4.559033 4.821738 5.385432 3.020048 3.338662 0.000000 4.379104 7.813555 2.563342 2.086099 3.995292 2.150214 1.090125 3.454642 4.307267 4.267703 3.331306 2.747868 3.666210 5.589781 5.552308 6.091761 4.247674 4.802895 5.526391 2.467635 0.000000 3.063829 6.705174 3.334513 2.072458 4.281316 2.160882 1.089702 2.817133 3.162437 3.860890 2.657898 3.349929 4.441056 4.353936 4.886513 5.069437 3.945635 5.142792 5.636395 2.396876 1.769475 0.000000 4.889562 4.870233 2.471090 3.098848 3.483622 2.702205 3.444942 2.138387 3.365166 1.082165 3.464487 3.097204 3.363234 3.866023 2.139608 3.371590 3.669761 3.341140 4.410210 3.673946 4.161368 4.183373 0.000000 4.179374 5.500484 4.621251 2.151299 3.318429 3.648429 2.819399 3.302808 3.491195 3.600179 1.077600 3.226135 5.935905 3.974994 4.063399 4.220743 2.242672 6.323089 6.971222 4.349923 3.727200 2.529319 4.002836 0.000000 6.258515 7.874888 2.861268 2.137547 2.142470 3.388753 2.815186 4.179993 5.437224 4.095181 3.231276 1.078135 4.125704 6.401625 5.281104 6.310344 3.201112 5.201349 6.360038 4.276819 2.685741 3.799646 3.395594 4.205923 0.000000 4.737440 7.917336 2.082987 4.796658 6.292707 2.653012 3.750371 3.719938 4.580523 4.429839 5.951260 5.092603 1.096542 5.793618 5.670473 6.235011 6.739079 2.147608 2.623592 2.272845 3.589716 4.401098 4.288556 6.282422 4.645857 0.000000 5.953298 8.001834 2.014617 4.894109 5.780796 3.291840 4.318960 4.134423 5.303127 4.285198 6.050477 4.729209 1.092674 6.340590 5.499457 6.399067 6.496946 2.142108 3.218295 3.478613 4.185143 5.233368 3.750119 6.623499 4.106723 1.777619 0.000000 2.825104 2.866897 5.817302 5.669107 7.032038 4.715139 5.349967 3.421302 2.156296 3.865201 5.256582 6.712252 6.288862 1.081351 3.408193 2.156679 6.191707 5.636218 5.483636 4.795672 6.360300 4.968269 4.947363 4.591876 7.385819 6.566040 7.268311 0.000000 5.622689 2.875634 4.828234 4.873032 4.874091 4.681131 5.381604 3.416702 3.854945 2.153010 4.538844 5.028651 5.484631 3.405720 1.082007 2.154071 4.540149 4.895570 5.603770 5.493423 6.306045 5.782364 2.472995 4.724615 5.601774 6.380668 5.939001 4.301847 0.000000 6.718046 6.219584 5.731356 3.248043 2.156927 5.368981 4.630084 4.985999 5.579900 4.481741 2.202829 3.176261 7.116875 5.760471 4.674993 5.324770 1.078696 7.529284 8.484676 6.351928 5.302293 4.856076 4.376933 2.761559 4.191573 7.754391 7.465986 6.517313 4.726901 0.000000 5.258639 5.932254 2.813201 5.290594 6.111911 3.456079 4.885740 3.263578 4.158808 3.029521 5.996056 5.379428 2.206196 4.745291 3.774913 4.558482 6.449354 1.087189 2.102554 3.745146 5.304145 5.588841 2.861630 6.354908 5.216441 3.098132 2.546537 5.644390 4.155819 7.223625 0.000000 4.924626 6.282539 4.426339 6.837015 8.124079 4.512437 6.042671 4.220660 4.404060 4.534048 7.462152 7.290341 3.490283 4.861631 4.982804 5.118562 8.212277 2.113453 1.085133 4.218666 6.474280 6.412590 4.854257 7.512438 7.204900 3.706690 4.130710 5.383026 5.583771 8.975879 2.451629 0.000000 4.374389 7.297389 3.803329 6.310347 7.908265 3.818766 5.224350 4.116291 4.379428 4.868448 7.156030 6.856260 2.744662 5.278818 5.697605 5.857828 8.064926 2.111420 1.086655 3.174787 5.420378 5.550383 5.126394 7.209495 6.652941 2.410728 3.524656 5.797732 6.470506 8.963040 3.077086 1.851846 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3333701 0.2697094 0.2059616 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= 1.24D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 5.94D-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= 534 534 534 534 534 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.29783826002 -1647.29783826 1 1.641976177372e+03 -7.263159514668e+03 2.281158999154e+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. 10171 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= 850000000 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= 2.15D+02 4.63D+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= 3.35D+01 8.57D-01. 99 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 3.02D-01 3.67D-02. 99 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 1.47D-03 4.07D-03. 99 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 4.04D-06 2.09D-04. 94 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 8.66D-09 9.40D-06. 44 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 1.46D-11 3.18D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 1.99D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 636 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.138 24.500 277.238 -17.034 44.854 282.398 323.722 27.242 288.685 -24.103 55.317 308.666 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT61391.800S Wed Nov 24 04:00:09 2021 -1.54007816e-01 2.28187369e+00 1.12641240e+00 3.08138005e+02 2.44999144e+01 2.77238343e+02 -1.70337921e+01 4.48543241e+01 2.82398234e+02 -11.9133 -8.5491 -6.6748 -0.0021 -0.0020 -0.0017 15.3653 28.6495 31.9463 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 12.8411 28.5673 31.8460 38.4569 63.3920 81.8942 89.5083 119.8576 143.2154 168.5138 172.3945 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C1[X(C14H14Cl2N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 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/CONF3/opt-b3ly #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 CONF3 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 1692.7589718142 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 -0.0407325711 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.409426 0.000000 4.457926 6.744111 0.000000 4.594906 6.522983 2.980398 0.000000 6.596100 7.025911 4.260211 2.223830 0.000000 3.123082 6.078837 1.426636 2.502648 4.338708 0.000000 3.631430 6.753550 2.397791 1.459011 3.625528 1.537880 0.000000 2.752747 4.559648 2.443432 2.942996 4.466704 1.520319 2.525276 0.000000 1.768518 4.008686 3.718502 3.866686 5.503269 2.559715 3.336353 1.395948 0.000000 4.031254 4.016999 2.827897 3.219263 4.015745 2.528666 3.371179 1.398010 2.384498 0.000000 4.750108 5.871094 4.104271 1.380952 2.257707 3.424844 2.530896 3.287479 3.881433 3.354380 0.000000 5.815546 7.142896 3.141915 1.361272 1.322122 3.270251 2.518421 3.763664 4.906373 3.630361 2.202338 0.000000 4.876975 7.272509 1.445242 4.411730 5.640414 2.411263 3.643155 3.243837 4.310435 3.648182 5.505608 4.546208 0.000000 2.702725 2.720891 4.860065 4.800420 6.091852 3.848392 4.560894 2.444657 1.392183 2.783861 4.476282 5.755961 5.406019 0.000000 4.540803 2.730834 4.200596 4.278146 4.756314 3.821320 4.579619 2.438064 2.772955 1.389336 4.009970 4.687395 4.882009 2.426249 0.000000 3.995291 1.763627 5.026415 4.948145 5.745333 4.315293 5.048964 2.796035 2.384283 2.389871 4.511576 5.639014 5.619590 1.388731 1.390166 0.000000 6.024389 6.226475 4.729863 2.193358 1.383726 4.395430 3.609652 4.204419 4.946373 3.838761 1.368595 2.149102 6.141722 5.358570 4.328076 5.063101 0.000000 4.743145 6.428466 2.464013 5.186786 6.343770 3.011554 4.498328 3.160280 3.980407 3.388972 6.029236 5.427448 1.500867 4.806748 4.319548 4.928495 6.664690 0.000000 4.536210 6.594144 3.521605 6.085572 7.465550 3.688880 5.202444 3.716386 4.110737 4.193701 6.854264 6.524034 2.496573 4.857492 4.928986 5.206354 7.639510 1.331399 0.000000 2.690241 6.558539 2.062901 3.400805 5.373852 1.094033 2.125071 2.153438 2.723334 3.376929 4.300828 4.250840 2.471195 4.095225 4.559033 4.821738 5.385432 3.020048 3.338662 0.000000 4.379104 7.813555 2.563342 2.086099 3.995292 2.150214 1.090125 3.454642 4.307267 4.267703 3.331306 2.747868 3.666210 5.589781 5.552308 6.091761 4.247674 4.802895 5.526391 2.467635 0.000000 3.063829 6.705174 3.334513 2.072458 4.281316 2.160882 1.089702 2.817133 3.162437 3.860890 2.657898 3.349929 4.441056 4.353936 4.886513 5.069437 3.945635 5.142792 5.636395 2.396876 1.769475 0.000000 4.889562 4.870233 2.471090 3.098848 3.483622 2.702205 3.444942 2.138387 3.365166 1.082165 3.464487 3.097204 3.363234 3.866023 2.139608 3.371590 3.669761 3.341140 4.410210 3.673946 4.161368 4.183373 0.000000 4.179374 5.500484 4.621251 2.151299 3.318429 3.648429 2.819399 3.302808 3.491195 3.600179 1.077600 3.226135 5.935905 3.974994 4.063399 4.220743 2.242672 6.323089 6.971222 4.349923 3.727200 2.529319 4.002836 0.000000 6.258515 7.874888 2.861268 2.137547 2.142470 3.388753 2.815186 4.179993 5.437224 4.095181 3.231276 1.078135 4.125704 6.401625 5.281104 6.310344 3.201112 5.201349 6.360038 4.276819 2.685741 3.799646 3.395594 4.205923 0.000000 4.737440 7.917336 2.082987 4.796658 6.292707 2.653012 3.750371 3.719938 4.580523 4.429839 5.951260 5.092603 1.096542 5.793618 5.670473 6.235011 6.739079 2.147608 2.623592 2.272845 3.589716 4.401098 4.288556 6.282422 4.645857 0.000000 5.953298 8.001834 2.014617 4.894109 5.780796 3.291840 4.318960 4.134423 5.303127 4.285198 6.050477 4.729209 1.092674 6.340590 5.499457 6.399067 6.496946 2.142108 3.218295 3.478613 4.185143 5.233368 3.750119 6.623499 4.106723 1.777619 0.000000 2.825104 2.866897 5.817302 5.669107 7.032038 4.715139 5.349967 3.421302 2.156296 3.865201 5.256582 6.712252 6.288862 1.081351 3.408193 2.156679 6.191707 5.636218 5.483636 4.795672 6.360300 4.968269 4.947363 4.591876 7.385819 6.566040 7.268311 0.000000 5.622689 2.875634 4.828234 4.873032 4.874091 4.681131 5.381604 3.416702 3.854945 2.153010 4.538844 5.028651 5.484631 3.405720 1.082007 2.154071 4.540149 4.895570 5.603770 5.493423 6.306045 5.782364 2.472995 4.724615 5.601774 6.380668 5.939001 4.301847 0.000000 6.718046 6.219584 5.731356 3.248043 2.156927 5.368981 4.630084 4.985999 5.579900 4.481741 2.202829 3.176261 7.116875 5.760471 4.674993 5.324770 1.078696 7.529284 8.484676 6.351928 5.302293 4.856076 4.376933 2.761559 4.191573 7.754391 7.465986 6.517313 4.726901 0.000000 5.258639 5.932254 2.813201 5.290594 6.111911 3.456079 4.885740 3.263578 4.158808 3.029521 5.996056 5.379428 2.206196 4.745291 3.774913 4.558482 6.449354 1.087189 2.102554 3.745146 5.304145 5.588841 2.861630 6.354908 5.216441 3.098132 2.546537 5.644390 4.155819 7.223625 0.000000 4.924626 6.282539 4.426339 6.837015 8.124079 4.512437 6.042671 4.220660 4.404060 4.534048 7.462152 7.290341 3.490283 4.861631 4.982804 5.118562 8.212277 2.113453 1.085133 4.218666 6.474280 6.412590 4.854257 7.512438 7.204900 3.706690 4.130710 5.383026 5.583771 8.975879 2.451629 0.000000 4.374389 7.297389 3.803329 6.310347 7.908265 3.818766 5.224350 4.116291 4.379428 4.868448 7.156030 6.856260 2.744662 5.278818 5.697605 5.857828 8.064926 2.111420 1.086655 3.174787 5.420378 5.550383 5.126394 7.209495 6.652941 2.410728 3.524656 5.797732 6.470506 8.963040 3.077086 1.851846 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3333701 0.2697094 0.2059616 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= 1.24D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 5.94D-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= 534 534 534 534 534 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.29783826015 -1647.29783826 1 1.641976179417e+03 -7.263159514645e+03 2.281158997085e+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. PT697.300S Wed Nov 24 04:00:56 2021 GINC-BELVIS28 PAULAPLA 24-Nov-2021 0 Wavefunction imazalil CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.2978383 RMSD=6.069e-09 Dipole=0.0919424,1.9119551,-1.6838769 Quadrupole=-2.8151341,5.16105,-2.3459159,-7.4420696,11.0668432,6.714484 PG=C01 [X(C14H14Cl2N2O1)] 0 0.2216965452 0.5177292058 -2.9513074342 0 3.8506462784 -2.1526390048 0.0423104652 0 -1.5088445791 1.8419961481 0.9377344406 0 -2.5406102986 -0.9080815222 0.4324603294 0 -2.773657271 -1.9633913176 2.3760215459 0 -1.259892684 1.1241396978 -0.2697405241 0 -2.4574364781 0.1927030177 -0.5215149397 0 0.0439218423 0.3444976559 -0.2097742923 0 0.7680903437 -0.0022603569 -1.3517068297 0 0.5255491162 -0.1206266112 1.0174690106 0 -2.0163888618 -2.1739093506 0.259546529 0 -2.9642248516 -0.8292760371 1.7237392506 0 -0.9972050732 3.1936417091 0.9395349136 0 1.9351218298 -0.7593441848 -1.2966239426 0 1.6829390538 -0.8832006476 1.1133029431 0 2.3756433595 -1.1904437278 -0.0521687958 0 -2.1763930004 -2.8113011461 1.4600396327 0 0.5014806625 3.2663635269 0.9040980564 0 1.1855194243 3.8780530954 -0.0605517366 0 -1.2333175831 1.8282731494 -1.1066378665 0 -3.3735298676 0.7808801123 -0.4650147683 0 -2.3812498772 -0.2346228724 -1.5210336198 0 -0.0243066023 0.1259549762 1.9163218286 0 -1.5919439707 -2.4858493576 -0.6805392202 0 -3.4130418652 0.065792409 2.123477883 0 -1.4300125704 3.7461627565 0.0970375484 0 -1.3770897266 3.623266831 1.8696136816 0 2.4803200712 -1.0029809353 -2.1981338782 0 2.0359220846 -1.2327696943 2.0745231925 0 -1.9020321085 -3.8226556499 1.7159165127 0 1.0223987723 2.7825203682 1.7266061838 0 2.2694620154 3.9270142738 -0.0469365387 0 0.6805649247 4.3526762826 -0.8975538718 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/CONF3/opt-b3ly #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 CONF3 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 1692.7589718142 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 -0.0407325711 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.409426 0.000000 4.457926 6.744111 0.000000 4.594906 6.522983 2.980398 0.000000 6.596100 7.025911 4.260211 2.223830 0.000000 3.123082 6.078837 1.426636 2.502648 4.338708 0.000000 3.631430 6.753550 2.397791 1.459011 3.625528 1.537880 0.000000 2.752747 4.559648 2.443432 2.942996 4.466704 1.520319 2.525276 0.000000 1.768518 4.008686 3.718502 3.866686 5.503269 2.559715 3.336353 1.395948 0.000000 4.031254 4.016999 2.827897 3.219263 4.015745 2.528666 3.371179 1.398010 2.384498 0.000000 4.750108 5.871094 4.104271 1.380952 2.257707 3.424844 2.530896 3.287479 3.881433 3.354380 0.000000 5.815546 7.142896 3.141915 1.361272 1.322122 3.270251 2.518421 3.763664 4.906373 3.630361 2.202338 0.000000 4.876975 7.272509 1.445242 4.411730 5.640414 2.411263 3.643155 3.243837 4.310435 3.648182 5.505608 4.546208 0.000000 2.702725 2.720891 4.860065 4.800420 6.091852 3.848392 4.560894 2.444657 1.392183 2.783861 4.476282 5.755961 5.406019 0.000000 4.540803 2.730834 4.200596 4.278146 4.756314 3.821320 4.579619 2.438064 2.772955 1.389336 4.009970 4.687395 4.882009 2.426249 0.000000 3.995291 1.763627 5.026415 4.948145 5.745333 4.315293 5.048964 2.796035 2.384283 2.389871 4.511576 5.639014 5.619590 1.388731 1.390166 0.000000 6.024389 6.226475 4.729863 2.193358 1.383726 4.395430 3.609652 4.204419 4.946373 3.838761 1.368595 2.149102 6.141722 5.358570 4.328076 5.063101 0.000000 4.743145 6.428466 2.464013 5.186786 6.343770 3.011554 4.498328 3.160280 3.980407 3.388972 6.029236 5.427448 1.500867 4.806748 4.319548 4.928495 6.664690 0.000000 4.536210 6.594144 3.521605 6.085572 7.465550 3.688880 5.202444 3.716386 4.110737 4.193701 6.854264 6.524034 2.496573 4.857492 4.928986 5.206354 7.639510 1.331399 0.000000 2.690241 6.558539 2.062901 3.400805 5.373852 1.094033 2.125071 2.153438 2.723334 3.376929 4.300828 4.250840 2.471195 4.095225 4.559033 4.821738 5.385432 3.020048 3.338662 0.000000 4.379104 7.813555 2.563342 2.086099 3.995292 2.150214 1.090125 3.454642 4.307267 4.267703 3.331306 2.747868 3.666210 5.589781 5.552308 6.091761 4.247674 4.802895 5.526391 2.467635 0.000000 3.063829 6.705174 3.334513 2.072458 4.281316 2.160882 1.089702 2.817133 3.162437 3.860890 2.657898 3.349929 4.441056 4.353936 4.886513 5.069437 3.945635 5.142792 5.636395 2.396876 1.769475 0.000000 4.889562 4.870233 2.471090 3.098848 3.483622 2.702205 3.444942 2.138387 3.365166 1.082165 3.464487 3.097204 3.363234 3.866023 2.139608 3.371590 3.669761 3.341140 4.410210 3.673946 4.161368 4.183373 0.000000 4.179374 5.500484 4.621251 2.151299 3.318429 3.648429 2.819399 3.302808 3.491195 3.600179 1.077600 3.226135 5.935905 3.974994 4.063399 4.220743 2.242672 6.323089 6.971222 4.349923 3.727200 2.529319 4.002836 0.000000 6.258515 7.874888 2.861268 2.137547 2.142470 3.388753 2.815186 4.179993 5.437224 4.095181 3.231276 1.078135 4.125704 6.401625 5.281104 6.310344 3.201112 5.201349 6.360038 4.276819 2.685741 3.799646 3.395594 4.205923 0.000000 4.737440 7.917336 2.082987 4.796658 6.292707 2.653012 3.750371 3.719938 4.580523 4.429839 5.951260 5.092603 1.096542 5.793618 5.670473 6.235011 6.739079 2.147608 2.623592 2.272845 3.589716 4.401098 4.288556 6.282422 4.645857 0.000000 5.953298 8.001834 2.014617 4.894109 5.780796 3.291840 4.318960 4.134423 5.303127 4.285198 6.050477 4.729209 1.092674 6.340590 5.499457 6.399067 6.496946 2.142108 3.218295 3.478613 4.185143 5.233368 3.750119 6.623499 4.106723 1.777619 0.000000 2.825104 2.866897 5.817302 5.669107 7.032038 4.715139 5.349967 3.421302 2.156296 3.865201 5.256582 6.712252 6.288862 1.081351 3.408193 2.156679 6.191707 5.636218 5.483636 4.795672 6.360300 4.968269 4.947363 4.591876 7.385819 6.566040 7.268311 0.000000 5.622689 2.875634 4.828234 4.873032 4.874091 4.681131 5.381604 3.416702 3.854945 2.153010 4.538844 5.028651 5.484631 3.405720 1.082007 2.154071 4.540149 4.895570 5.603770 5.493423 6.306045 5.782364 2.472995 4.724615 5.601774 6.380668 5.939001 4.301847 0.000000 6.718046 6.219584 5.731356 3.248043 2.156927 5.368981 4.630084 4.985999 5.579900 4.481741 2.202829 3.176261 7.116875 5.760471 4.674993 5.324770 1.078696 7.529284 8.484676 6.351928 5.302293 4.856076 4.376933 2.761559 4.191573 7.754391 7.465986 6.517313 4.726901 0.000000 5.258639 5.932254 2.813201 5.290594 6.111911 3.456079 4.885740 3.263578 4.158808 3.029521 5.996056 5.379428 2.206196 4.745291 3.774913 4.558482 6.449354 1.087189 2.102554 3.745146 5.304145 5.588841 2.861630 6.354908 5.216441 3.098132 2.546537 5.644390 4.155819 7.223625 0.000000 4.924626 6.282539 4.426339 6.837015 8.124079 4.512437 6.042671 4.220660 4.404060 4.534048 7.462152 7.290341 3.490283 4.861631 4.982804 5.118562 8.212277 2.113453 1.085133 4.218666 6.474280 6.412590 4.854257 7.512438 7.204900 3.706690 4.130710 5.383026 5.583771 8.975879 2.451629 0.000000 4.374389 7.297389 3.803329 6.310347 7.908265 3.818766 5.224350 4.116291 4.379428 4.868448 7.156030 6.856260 2.744662 5.278818 5.697605 5.857828 8.064926 2.111420 1.086655 3.174787 5.420378 5.550383 5.126394 7.209495 6.652941 2.410728 3.524656 5.797732 6.470506 8.963040 3.077086 1.851846 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3333701 0.2697094 0.2059616 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= 1.24D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 5.94D-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= 534 534 534 534 534 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.29783826015 -1647.29783826 1 1.641976179417e+03 -7.263159514645e+03 2.281158997085e+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 4.7717 259.83 0.0040 0.000 76 79 0.14413 77 78 0.65666 77 79 -0.16642 -1647.12248118 2 Singlet-A 4.8057 257.99 0.0038 0.000 77 78 0.18220 77 79 0.67872 3 Singlet-A 5.0196 247.00 0.0041 0.000 75 78 -0.33975 75 79 -0.15330 76 78 -0.25742 76 79 0.49502 77 78 -0.17070 4 Singlet-A 5.4130 229.05 0.1141 0.000 75 78 -0.11091 75 79 0.21925 76 78 0.58500 76 79 0.28161 5 Singlet-A 5.5180 224.69 0.0007 0.000 76 80 -0.33851 77 80 0.59515 6 Singlet-A 5.6781 218.36 0.0069 0.000 71 78 0.13540 74 78 0.60828 74 79 0.13106 75 78 0.13485 75 79 0.15955 76 79 0.10225 77 81 0.11097 7 Singlet-A 5.6930 217.78 0.0026 0.000 74 78 -0.10818 76 80 0.45965 76 81 -0.15136 77 80 0.34521 77 81 0.31176 8 Singlet-A 5.7048 217.33 0.0248 0.000 74 79 0.63894 75 78 -0.16817 75 79 0.14112 76 79 -0.13723 9 Singlet-A 5.7237 216.62 0.0045 0.000 75 79 -0.10047 76 80 -0.31510 77 80 -0.10504 77 81 0.58994 77 82 0.10023 10 Singlet-A 5.7943 213.98 0.0189 0.000 77 82 0.64282 77 86 0.17899 PT24653.300S Wed Nov 24 04:26:43 2021 GINC-BELVIS28 PAULAPLA 24-Nov-2021 0 Electronic spectrum imazalil CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.2978383 RMSD=4.397e-09 PG=C01 [X(C14H14Cl2N2O1)] 0 0.2216965452 0.5177292058 -2.9513074342 0 3.8506462784 -2.1526390048 0.0423104652 0 -1.5088445791 1.8419961481 0.9377344406 0 -2.5406102986 -0.9080815222 0.4324603294 0 -2.773657271 -1.9633913176 2.3760215459 0 -1.259892684 1.1241396978 -0.2697405241 0 -2.4574364781 0.1927030177 -0.5215149397 0 0.0439218423 0.3444976559 -0.2097742923 0 0.7680903437 -0.0022603569 -1.3517068297 0 0.5255491162 -0.1206266112 1.0174690106 0 -2.0163888618 -2.1739093506 0.259546529 0 -2.9642248516 -0.8292760371 1.7237392506 0 -0.9972050732 3.1936417091 0.9395349136 0 1.9351218298 -0.7593441848 -1.2966239426 0 1.6829390538 -0.8832006476 1.1133029431 0 2.3756433595 -1.1904437278 -0.0521687958 0 -2.1763930004 -2.8113011461 1.4600396327 0 0.5014806625 3.2663635269 0.9040980564 0 1.1855194243 3.8780530954 -0.0605517366 0 -1.2333175831 1.8282731494 -1.1066378665 0 -3.3735298676 0.7808801123 -0.4650147683 0 -2.3812498772 -0.2346228724 -1.5210336198 0 -0.0243066023 0.1259549762 1.9163218286 0 -1.5919439707 -2.4858493576 -0.6805392202 0 -3.4130418652 0.065792409 2.123477883 0 -1.4300125704 3.7461627565 0.0970375484 0 -1.3770897266 3.623266831 1.8696136816 0 2.4803200712 -1.0029809353 -2.1981338782 0 2.0359220846 -1.2327696943 2.0745231925 0 -1.9020321085 -3.8226556499 1.7159165127 0 1.0223987723 2.7825203682 1.7266061838 0 2.2694620154 3.9270142738 -0.0469365387 0 0.6805649247 4.3526762826 -0.8975538718 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/CONF3/opt-b3ly #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 CONF3 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 1692.7589718142 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 -0.0407325711 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.409426 0.000000 4.457926 6.744111 0.000000 4.594906 6.522983 2.980398 0.000000 6.596100 7.025911 4.260211 2.223830 0.000000 3.123082 6.078837 1.426636 2.502648 4.338708 0.000000 3.631430 6.753550 2.397791 1.459011 3.625528 1.537880 0.000000 2.752747 4.559648 2.443432 2.942996 4.466704 1.520319 2.525276 0.000000 1.768518 4.008686 3.718502 3.866686 5.503269 2.559715 3.336353 1.395948 0.000000 4.031254 4.016999 2.827897 3.219263 4.015745 2.528666 3.371179 1.398010 2.384498 0.000000 4.750108 5.871094 4.104271 1.380952 2.257707 3.424844 2.530896 3.287479 3.881433 3.354380 0.000000 5.815546 7.142896 3.141915 1.361272 1.322122 3.270251 2.518421 3.763664 4.906373 3.630361 2.202338 0.000000 4.876975 7.272509 1.445242 4.411730 5.640414 2.411263 3.643155 3.243837 4.310435 3.648182 5.505608 4.546208 0.000000 2.702725 2.720891 4.860065 4.800420 6.091852 3.848392 4.560894 2.444657 1.392183 2.783861 4.476282 5.755961 5.406019 0.000000 4.540803 2.730834 4.200596 4.278146 4.756314 3.821320 4.579619 2.438064 2.772955 1.389336 4.009970 4.687395 4.882009 2.426249 0.000000 3.995291 1.763627 5.026415 4.948145 5.745333 4.315293 5.048964 2.796035 2.384283 2.389871 4.511576 5.639014 5.619590 1.388731 1.390166 0.000000 6.024389 6.226475 4.729863 2.193358 1.383726 4.395430 3.609652 4.204419 4.946373 3.838761 1.368595 2.149102 6.141722 5.358570 4.328076 5.063101 0.000000 4.743145 6.428466 2.464013 5.186786 6.343770 3.011554 4.498328 3.160280 3.980407 3.388972 6.029236 5.427448 1.500867 4.806748 4.319548 4.928495 6.664690 0.000000 4.536210 6.594144 3.521605 6.085572 7.465550 3.688880 5.202444 3.716386 4.110737 4.193701 6.854264 6.524034 2.496573 4.857492 4.928986 5.206354 7.639510 1.331399 0.000000 2.690241 6.558539 2.062901 3.400805 5.373852 1.094033 2.125071 2.153438 2.723334 3.376929 4.300828 4.250840 2.471195 4.095225 4.559033 4.821738 5.385432 3.020048 3.338662 0.000000 4.379104 7.813555 2.563342 2.086099 3.995292 2.150214 1.090125 3.454642 4.307267 4.267703 3.331306 2.747868 3.666210 5.589781 5.552308 6.091761 4.247674 4.802895 5.526391 2.467635 0.000000 3.063829 6.705174 3.334513 2.072458 4.281316 2.160882 1.089702 2.817133 3.162437 3.860890 2.657898 3.349929 4.441056 4.353936 4.886513 5.069437 3.945635 5.142792 5.636395 2.396876 1.769475 0.000000 4.889562 4.870233 2.471090 3.098848 3.483622 2.702205 3.444942 2.138387 3.365166 1.082165 3.464487 3.097204 3.363234 3.866023 2.139608 3.371590 3.669761 3.341140 4.410210 3.673946 4.161368 4.183373 0.000000 4.179374 5.500484 4.621251 2.151299 3.318429 3.648429 2.819399 3.302808 3.491195 3.600179 1.077600 3.226135 5.935905 3.974994 4.063399 4.220743 2.242672 6.323089 6.971222 4.349923 3.727200 2.529319 4.002836 0.000000 6.258515 7.874888 2.861268 2.137547 2.142470 3.388753 2.815186 4.179993 5.437224 4.095181 3.231276 1.078135 4.125704 6.401625 5.281104 6.310344 3.201112 5.201349 6.360038 4.276819 2.685741 3.799646 3.395594 4.205923 0.000000 4.737440 7.917336 2.082987 4.796658 6.292707 2.653012 3.750371 3.719938 4.580523 4.429839 5.951260 5.092603 1.096542 5.793618 5.670473 6.235011 6.739079 2.147608 2.623592 2.272845 3.589716 4.401098 4.288556 6.282422 4.645857 0.000000 5.953298 8.001834 2.014617 4.894109 5.780796 3.291840 4.318960 4.134423 5.303127 4.285198 6.050477 4.729209 1.092674 6.340590 5.499457 6.399067 6.496946 2.142108 3.218295 3.478613 4.185143 5.233368 3.750119 6.623499 4.106723 1.777619 0.000000 2.825104 2.866897 5.817302 5.669107 7.032038 4.715139 5.349967 3.421302 2.156296 3.865201 5.256582 6.712252 6.288862 1.081351 3.408193 2.156679 6.191707 5.636218 5.483636 4.795672 6.360300 4.968269 4.947363 4.591876 7.385819 6.566040 7.268311 0.000000 5.622689 2.875634 4.828234 4.873032 4.874091 4.681131 5.381604 3.416702 3.854945 2.153010 4.538844 5.028651 5.484631 3.405720 1.082007 2.154071 4.540149 4.895570 5.603770 5.493423 6.306045 5.782364 2.472995 4.724615 5.601774 6.380668 5.939001 4.301847 0.000000 6.718046 6.219584 5.731356 3.248043 2.156927 5.368981 4.630084 4.985999 5.579900 4.481741 2.202829 3.176261 7.116875 5.760471 4.674993 5.324770 1.078696 7.529284 8.484676 6.351928 5.302293 4.856076 4.376933 2.761559 4.191573 7.754391 7.465986 6.517313 4.726901 0.000000 5.258639 5.932254 2.813201 5.290594 6.111911 3.456079 4.885740 3.263578 4.158808 3.029521 5.996056 5.379428 2.206196 4.745291 3.774913 4.558482 6.449354 1.087189 2.102554 3.745146 5.304145 5.588841 2.861630 6.354908 5.216441 3.098132 2.546537 5.644390 4.155819 7.223625 0.000000 4.924626 6.282539 4.426339 6.837015 8.124079 4.512437 6.042671 4.220660 4.404060 4.534048 7.462152 7.290341 3.490283 4.861631 4.982804 5.118562 8.212277 2.113453 1.085133 4.218666 6.474280 6.412590 4.854257 7.512438 7.204900 3.706690 4.130710 5.383026 5.583771 8.975879 2.451629 0.000000 4.374389 7.297389 3.803329 6.310347 7.908265 3.818766 5.224350 4.116291 4.379428 4.868448 7.156030 6.856260 2.744662 5.278818 5.697605 5.857828 8.064926 2.111420 1.086655 3.174787 5.420378 5.550383 5.126394 7.209495 6.652941 2.410728 3.524656 5.797732 6.470506 8.963040 3.077086 1.851846 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3333701 0.2697094 0.2059616 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= 1.45D-06 NBF= 883 NBsUse= 879 1.00D-06 EigRej= 9.93D-07 NBFU= 879 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= 991 991 991 991 991 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.30193385822 -1647.35743856004 -0.055504701826 -1647.35737911164 0.000059448408 -1647.35778068566 -0.000401574023 -1647.35780940416 -0.000028718496 -1647.35781225641 -0.000002852257 -1647.35781255483 -0.000000298419 -1647.35781257107 -0.000000016239 -1647.35781257423 -0.000000003160 -1647.35781257439 -0.000000000159 -1647.35781257455 -0.000000000159 -1647.35781257 11 1.641718054568e+03 -7.263255551517e+03 2.281453184492e+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. PT24184.100S Wed Nov 24 04:51:59 2021 GINC-BELVIS28 PAULAPLA 24-Nov-2021 0 Single Point imazalil CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.3578126 RMSD=8.294e-09 Dipole=0.059829,1.8873705,-1.633052 Quadrupole=-2.6499423,4.9043429,-2.2544006,-7.2440768,10.8245424,6.7262771 PG=C01 [X(C14H14Cl2N2O1)] 0 0.2216965452 0.5177292058 -2.9513074342 0 3.8506462784 -2.1526390048 0.0423104652 0 -1.5088445791 1.8419961481 0.9377344406 0 -2.5406102986 -0.9080815222 0.4324603294 0 -2.773657271 -1.9633913176 2.3760215459 0 -1.259892684 1.1241396978 -0.2697405241 0 -2.4574364781 0.1927030177 -0.5215149397 0 0.0439218423 0.3444976559 -0.2097742923 0 0.7680903437 -0.0022603569 -1.3517068297 0 0.5255491162 -0.1206266112 1.0174690106 0 -2.0163888618 -2.1739093506 0.259546529 0 -2.9642248516 -0.8292760371 1.7237392506 0 -0.9972050732 3.1936417091 0.9395349136 0 1.9351218298 -0.7593441848 -1.2966239426 0 1.6829390538 -0.8832006476 1.1133029431 0 2.3756433595 -1.1904437278 -0.0521687958 0 -2.1763930004 -2.8113011461 1.4600396327 0 0.5014806625 3.2663635269 0.9040980564 0 1.1855194243 3.8780530954 -0.0605517366 0 -1.2333175831 1.8282731494 -1.1066378665 0 -3.3735298676 0.7808801123 -0.4650147683 0 -2.3812498772 -0.2346228724 -1.5210336198 0 -0.0243066023 0.1259549762 1.9163218286 0 -1.5919439707 -2.4858493576 -0.6805392202 0 -3.4130418652 0.065792409 2.123477883 0 -1.4300125704 3.7461627565 0.0970375484 0 -1.3770897266 3.623266831 1.8696136816 0 2.4803200712 -1.0029809353 -2.1981338782 0 2.0359220846 -1.2327696943 2.0745231925 0 -1.9020321085 -3.8226556499 1.7159165127 0 1.0223987723 2.7825203682 1.7266061838 0 2.2694620154 3.9270142738 -0.0469365387 0 0.6805649247 4.3526762826 -0.8975538718