Gaussian 16 GINC-DEPAZ06 PAULAPLA Optimization imazalil CONF74 octanol EM64L-G16RevC.01 26-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=n-Octanol) 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-2904832/Gau-3407.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2904832/" chk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/octanol/CONF74/opt-b3ly #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 CONF74 octanol 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 1.7352 1.7285 1.4021 1.4054 1.4413 1.368 1.3519 1.3065 1.3664 1.5371 1.5079 1.0977 1.0909 1.0888 1.3917 1.392 1.386 1.384 1.0809 1.363 1.0778 1.0795 1.4891 1.0995 1.099 1.3835 1.0812 1.3842 1.0811 1.0792 1.3264 1.0853 1.0825 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.4719 126.4866 126.4036 106.8707 105.4065 110.6432 108.5228 110.5006 110.5896 107.0884 109.4932 112.2207 109.0798 108.8264 109.9537 110.2594 106.316 121.9193 120.8423 117.147 120.4013 117.2244 122.3742 121.8738 119.6597 118.4664 105.5818 122.3529 132.063 111.9186 122.2264 125.8514 110.9043 110.5539 111.9234 109.3208 108.2905 105.6763 118.5139 120.5365 120.9497 119.0766 120.103 120.8195 119.1312 119.8554 121.0133 110.2171 121.9626 127.8201 126.5319 113.733 119.7341 120.458 123.0335 116.5077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -83.6026 154.8938 34.8284 169.0413 -69.5283 47.9865 -92.9556 144.9467 29.3526 80.6776 -41.4201 -157.0143 175.3263 -5.1669 0.6779 -179.8152 -175.413 5.2402 -0.7588 179.8943 0.4998 179.8182 -0.0484 -179.9132 -62.755 58.8441 175.7542 57.5213 179.1204 -63.9696 176.7577 -61.6432 55.2669 -159.0922 24.4839 79.3713 -97.0526 -38.4014 145.1747 3.0581 -176.9589 179.6078 -0.4093 176.9086 -2.9621 0.3196 -179.5512 -179.7122 0.2906 0.3044 -179.6929 -0.131 -179.8001 179.7412 0.0721 -0.3994 179.4554 -179.8383 0.0165 -4.1487 176.2097 -126.3008 54.0576 119.0255 -60.6161 179.9489 -0.0978 -0.0539 179.8994 179.9675 0.0145 -0.3659 179.6812 -179.505 0.1404 0.1171 179.7626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1681.9229018563 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= 1.17D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.52D-07 NBFU= 516 Berny optimization. local minimum Step number 19 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00376 0.00530 0.00627 0.00942 0.01055 0.01593 0.01751 0.01833 0.02214 0.02249 0.02266 0.02278 0.02294 0.02299 0.02301 0.02313 0.02453 0.02521 0.02553 0.03057 0.03064 0.04327 0.04822 0.05037 0.05453 0.05681 0.06271 0.06518 0.07209 0.08057 0.09520 0.11444 0.12495 0.13762 0.14101 0.15634 0.15918 0.15998 0.16000 0.16001 0.16005 0.16017 0.16048 0.16942 0.18076 0.20533 0.22068 0.22343 0.22408 0.23286 0.23887 0.24322 0.24724 0.24956 0.25075 0.25211 0.25423 0.27492 0.29474 0.30968 0.32147 0.33475 0.33725 0.33808 0.34015 0.34704 0.34724 0.35120 0.35391 0.35732 0.35800 0.35862 0.35933 0.35999 0.36054 0.36175 0.36334 0.39451 0.41737 0.43674 0.44557 0.45438 0.46046 0.47240 0.47546 0.48053 0.48569 0.50253 0.51648 0.54237 0.60405 0.62198 -1.52179130e-10 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 3.34391 3.33171 2.68889 2.69194 2.75179 2.60954 2.57533 2.49448 2.61022 2.92230 2.86252 2.07000 2.06063 2.05908 2.64142 2.64264 2.63009 2.62709 2.04405 2.58861 2.03662 2.03889 2.82632 2.07982 2.07877 2.62487 2.04394 2.62577 2.04544 2.03989 2.51524 2.05640 2.05031 2.04893 1.99774 2.20625 2.20736 1.86558 1.83950 1.92477 1.89587 1.91538 1.94173 1.87297 1.91310 1.96367 1.89560 1.89295 1.90635 1.92133 1.88203 2.13420 2.10213 2.04494 2.10469 2.04080 2.13769 2.12812 2.07337 2.08169 1.84591 2.12433 2.31295 1.95095 2.12669 2.20555 1.93092 1.91474 1.93850 1.91634 1.90085 1.86117 2.06207 2.10728 2.11383 2.07235 2.10400 2.10680 2.07470 2.08732 2.12117 1.92278 2.12583 2.23457 2.19877 1.98565 2.09875 2.10958 2.12717 2.04643 -1.49424 2.65679 0.56552 3.00161 -1.16474 0.88844 -1.64688 2.52373 0.48276 1.38585 -0.72672 -2.76770 3.06061 -0.08058 0.01045 -3.13074 -3.06149 0.07700 -0.01140 3.12709 0.00730 -3.13102 -0.00037 -3.13930 -1.11934 0.98706 3.05036 0.98555 3.09195 -1.12794 3.07819 -1.09859 0.96470 -2.78028 0.42978 1.38109 -1.69204 -0.68759 2.52246 0.05867 -3.08140 3.13392 -0.00615 3.08061 -0.05614 0.00407 -3.13268 -3.13314 0.00824 0.00699 -3.13482 -0.00298 -3.13632 3.13375 0.00041 -0.00637 3.13235 3.13476 -0.00971 -0.04663 3.10022 -2.16252 0.98432 2.08870 -1.04763 3.13616 -0.00571 -0.00521 3.13611 -3.13807 0.00379 -0.00475 3.13712 -3.13724 0.00763 -0.00122 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00009 -0.00022 -0.00019 0.00006 -0.00002 0.00010 0.00012 0.00002 0.00007 0.00006 0.00000 -0.00003 -0.00002 -0.00004 -0.00004 -0.00006 -0.00005 -0.00002 -0.00002 -0.00001 -0.00004 0.00011 0.00002 0.00009 -0.00006 0.00004 0.00005 0.00002 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00016 0.00003 -0.00003 0.00000 -0.00002 0.00021 -0.00015 -0.00004 -0.00018 -0.00000 0.00018 -0.00013 0.00007 -0.00010 0.00006 -0.00005 0.00017 -0.00005 -0.00004 0.00007 0.00000 0.00008 -0.00009 -0.00002 -0.00005 0.00008 0.00003 -0.00005 0.00002 -0.00004 -0.00004 0.00008 -0.00015 0.00017 -0.00004 0.00004 -0.00003 0.00001 0.00009 -0.00006 -0.00003 -0.00000 0.00002 -0.00002 0.00000 0.00005 -0.00005 0.00003 0.00004 -0.00007 -0.00012 0.00008 0.00004 0.00007 -0.00007 0.00001 0.00224 0.00243 0.00233 0.00461 0.00468 0.00478 -0.00235 -0.00238 -0.00256 -0.00235 -0.00238 -0.00256 -0.00008 0.00005 -0.00007 0.00006 -0.00005 -0.00014 -0.00005 -0.00014 0.00015 0.00025 -0.00020 -0.00005 -0.00007 -0.00003 0.00018 -0.00025 -0.00021 0.00000 -0.00014 -0.00010 0.00011 0.00021 0.00043 0.00017 0.00039 0.00018 0.00039 0.00009 0.00018 -0.00013 -0.00003 -0.00023 -0.00016 -0.00002 0.00005 0.00016 0.00013 0.00007 0.00004 0.00003 0.00005 -0.00004 -0.00002 0.00017 0.00001 0.00002 -0.00014 0.00032 0.00035 0.00018 0.00020 0.00017 0.00019 -0.00008 -0.00006 -0.00005 -0.00003 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00009 -0.00002 -0.00011 0.00003 0.00008 0.00021 0.00019 -0.00005 0.00002 -0.00010 -0.00012 -0.00003 -0.00007 -0.00006 -0.00000 0.00003 0.00002 0.00004 0.00004 0.00006 0.00005 0.00002 0.00002 0.00001 0.00004 -0.00011 -0.00002 -0.00009 0.00006 -0.00004 -0.00005 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00016 -0.00002 0.00003 -0.00000 0.00002 -0.00020 0.00015 0.00005 0.00018 0.00000 -0.00018 0.00013 -0.00007 0.00010 -0.00006 0.00005 -0.00016 0.00005 0.00003 -0.00007 -0.00000 -0.00008 0.00008 0.00002 0.00005 -0.00008 -0.00003 0.00005 -0.00002 0.00004 0.00004 -0.00007 0.00015 -0.00017 0.00003 -0.00004 0.00003 -0.00001 -0.00008 0.00006 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00005 0.00004 -0.00003 -0.00003 0.00007 0.00012 -0.00008 -0.00004 -0.00007 0.00008 -0.00001 -0.00219 -0.00238 -0.00228 -0.00463 -0.00469 -0.00479 0.00227 0.00231 0.00248 0.00228 0.00232 0.00249 0.00008 -0.00004 0.00007 -0.00005 0.00004 0.00013 0.00004 0.00014 -0.00014 -0.00024 0.00019 0.00005 0.00011 0.00007 -0.00013 0.00028 0.00024 0.00004 0.00017 0.00013 -0.00008 -0.00021 -0.00042 -0.00017 -0.00038 -0.00017 -0.00038 -0.00009 -0.00018 0.00012 0.00003 0.00023 0.00016 0.00002 -0.00005 -0.00015 -0.00013 -0.00007 -0.00004 -0.00003 -0.00005 0.00004 0.00002 -0.00016 -0.00001 -0.00002 0.00012 -0.00032 -0.00035 -0.00019 -0.00021 -0.00017 -0.00019 0.00008 0.00006 0.00005 0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00000 0.00009 0.00002 0.00012 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00004 0.00005 0.00005 -0.00002 -0.00001 -0.00001 -0.00007 -0.00007 -0.00008 -0.00006 -0.00006 -0.00007 0.00001 0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00004 0.00004 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 3.34391 3.33170 2.68888 2.69193 2.75179 2.60954 2.57533 2.49448 2.61022 2.92230 2.86253 2.07000 2.06063 2.05908 2.64142 2.64264 2.63009 2.62709 2.04405 2.58861 2.03662 2.03889 2.82632 2.07983 2.07877 2.62487 2.04394 2.62577 2.04544 2.03989 2.51524 2.05640 2.05031 2.04892 1.99774 2.20625 2.20735 1.86558 1.83950 1.92477 1.89587 1.91538 1.94172 1.87297 1.91310 1.96366 1.89560 1.89296 1.90635 1.92132 1.88203 2.13420 2.10212 2.04494 2.10469 2.04080 2.13769 2.12812 2.07337 2.08169 1.84591 2.12433 2.31295 1.95094 2.12669 2.20555 1.93093 1.91474 1.93849 1.91634 1.90085 1.86117 2.06208 2.10728 2.11383 2.07235 2.10401 2.10680 2.07470 2.08732 2.12116 1.92278 2.12583 2.23457 2.19877 1.98565 2.09875 2.10958 2.12717 2.04643 -1.49419 2.65684 0.56557 3.00160 -1.16475 0.88842 -1.64695 2.52366 0.48267 1.38579 -0.72679 -2.76777 3.06061 -0.08057 0.01045 -3.13074 -3.06150 0.07699 -0.01141 3.12708 0.00731 -3.13101 -0.00038 -3.13930 -1.11931 0.98710 3.05040 0.98558 3.09199 -1.12790 3.07822 -1.09856 0.96474 -2.78028 0.42978 1.38110 -1.69203 -0.68758 2.52248 0.05866 -3.08140 3.13391 -0.00616 3.08061 -0.05614 0.00408 -3.13267 -3.13313 0.00824 0.00699 -3.13482 -0.00298 -3.13632 3.13375 0.00041 -0.00636 3.13235 3.13475 -0.00972 -0.04663 3.10021 -2.16253 0.98432 2.08870 -1.04764 3.13616 -0.00570 -0.00521 3.13611 -3.13808 0.00379 -0.00475 3.13712 -3.13724 0.00763 -0.00122 -3.13953 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000233 0.000054 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.279007e-10 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 1.7695 1.7631 1.4229 1.4245 1.4562 1.3809 1.3628 1.32 1.3813 1.5464 1.5148 1.0954 1.0904 1.0896 1.3978 1.3984 1.3918 1.3902 1.0817 1.3698 1.0777 1.0789 1.4956 1.1006 1.1 1.389 1.0816 1.3895 1.0824 1.0795 1.331 1.0882 1.085 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 114.4621 126.4085 126.4723 106.8897 105.3954 110.2809 108.6255 109.743 111.2528 107.3134 109.6124 112.5099 108.6097 108.4583 109.2259 110.0838 107.8323 122.2804 120.4431 117.1665 120.5898 116.9292 122.4809 121.9322 118.7953 119.2719 105.7629 121.7149 132.5222 111.781 121.8502 126.3686 110.6337 109.7064 111.0678 109.798 108.9108 106.6374 118.1481 120.7384 121.1135 118.7369 120.5506 120.7108 118.8716 119.5944 121.534 110.167 121.8012 128.0315 125.9804 113.7694 120.2495 120.8701 121.878 117.2517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -85.6134 152.2227 32.4019 171.9796 -66.7345 50.9038 -94.3592 144.5992 27.6599 79.4035 -41.6381 -158.5774 175.3598 -4.6172 0.5986 -179.3784 -175.4104 4.412 -0.6534 179.1689 0.4184 -179.3941 -0.0212 -179.8685 -64.1337 56.5546 174.7727 56.4676 177.1559 -64.626 176.3671 -62.9446 55.2735 -159.2983 24.6244 79.1306 -96.9468 -39.3962 144.5265 3.3616 -176.5513 179.5606 -0.3523 176.506 -3.2165 0.2333 -179.4892 -179.5155 0.472 0.4003 -179.6122 -0.1708 -179.6979 179.5504 0.0233 -0.365 179.4702 179.6084 -0.5564 -2.6719 177.6293 -123.9036 56.3976 119.6739 -60.025 179.6888 -0.3269 -0.2987 179.6857 -179.7984 0.2174 -0.272 179.7437 -179.7506 0.4371 -0.0697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0396680488 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 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 5.346555 0.000000 4.402175 6.618752 0.000000 4.464889 6.492136 2.921790 0.000000 6.516120 7.182538 4.191679 2.203013 0.000000 3.075559 6.027007 1.402058 2.472963 4.323703 0.000000 3.487361 6.679060 2.418247 1.441293 3.588969 1.537081 0.000000 2.718766 4.520392 2.362769 2.928268 4.527778 1.507871 2.503287 0.000000 1.735182 3.971509 3.650743 3.804666 5.532097 2.535641 3.254342 1.391680 0.000000 3.989977 3.980915 2.723275 3.275402 4.197670 2.522588 3.398531 1.391985 2.375329 0.000000 4.640791 5.812566 3.987479 1.368010 2.238808 3.382157 2.508718 3.248864 3.812988 3.361054 0.000000 5.719289 7.245209 3.125675 1.351931 1.306480 3.269128 2.493558 3.824300 4.918019 3.805404 2.184638 0.000000 5.145079 7.944716 1.405443 3.838352 5.062631 2.360847 3.110739 3.613939 4.758460 4.106454 5.083663 3.871534 0.000000 2.670636 2.688873 4.776173 4.746588 6.162132 3.819892 4.479702 2.433802 1.386003 2.769789 4.407097 5.796926 5.979215 0.000000 4.493104 2.699243 4.095614 4.321944 4.975009 3.805579 4.581651 2.426482 2.758542 1.384035 4.010650 4.869068 5.462957 2.409085 0.000000 3.959445 1.728479 4.935330 4.946814 5.902865 4.298670 5.011940 2.791922 2.380311 2.386163 4.479078 5.758786 6.256632 1.383512 1.384237 0.000000 5.949931 6.302564 4.614004 2.175099 1.366429 4.365788 3.579606 4.223267 4.946127 3.934565 1.363034 2.126630 5.685511 5.383511 4.452032 5.147934 0.000000 6.572853 8.775421 2.384593 4.654128 5.290044 3.658888 4.283295 4.731206 5.997506 4.861865 5.881128 4.251862 1.489127 7.108203 6.162227 7.160945 6.180609 0.000000 7.189658 8.577144 2.792455 4.749941 4.854395 4.175391 4.761159 4.960282 6.321754 4.717012 5.819864 4.077811 2.515644 7.268281 5.900609 7.070589 5.848799 1.326423 0.000000 2.685091 6.499795 2.061240 3.385134 5.354944 1.097701 2.135218 2.140859 2.713355 3.350562 4.291543 4.236094 2.478894 4.074222 4.525116 4.798748 5.375263 3.941193 4.722031 0.000000 4.210817 7.751559 2.675506 2.072508 3.939836 2.167280 1.090892 3.448222 4.226283 4.323155 3.308821 2.706581 2.859763 5.510018 5.580954 6.068651 4.205231 3.962682 4.616513 2.472203 0.000000 2.884391 6.587508 3.352375 2.067796 4.249325 2.169627 1.088849 2.783064 3.048533 3.866072 2.662286 3.323380 4.017648 4.232104 4.857437 4.994152 3.934111 5.292445 5.831175 2.434285 1.744429 0.000000 4.860170 4.822875 2.381232 3.217421 3.721441 2.723806 3.535855 2.143629 3.362343 1.080925 3.508462 3.352208 3.715691 3.850564 2.123701 3.358667 3.789484 4.177420 3.817762 3.665063 4.295357 4.251197 0.000000 4.062532 5.315434 4.500328 2.147371 3.297933 3.605152 2.814331 3.214451 3.364320 3.518028 1.077814 3.212615 5.631139 3.813387 3.945618 4.070295 2.233379 6.599401 6.643140 4.357522 3.727669 2.560962 3.963873 0.000000 6.167178 8.013673 2.919323 2.132969 2.127030 3.406185 2.795467 4.265681 5.468432 4.304244 3.215988 1.079503 3.303388 6.467749 5.498957 6.462971 3.178711 3.447572 3.323176 4.259334 2.641856 3.768756 3.698668 4.196687 0.000000 5.012579 8.076380 2.066182 4.673660 6.072446 2.719723 3.730276 3.853421 4.807997 4.481820 5.857030 4.884133 1.099461 6.024785 5.760475 6.414010 6.583246 2.123604 3.241057 2.421093 3.527633 4.462326 4.253907 6.263307 4.384305 0.000000 5.186472 8.526271 2.082439 3.668143 5.031504 2.582620 2.812146 4.042623 5.074403 4.726439 5.003602 3.749097 1.099028 6.385388 6.104455 6.805762 5.665381 2.110118 3.191786 2.583884 2.204214 3.649320 4.414707 5.546997 3.119484 1.752047 0.000000 2.796882 2.841373 5.739915 5.592329 7.076441 4.682569 5.245148 3.409268 2.147757 3.850989 5.171951 6.723871 6.872330 1.081223 3.391856 2.149830 6.198462 8.070375 8.300072 4.775508 6.246593 4.814966 4.931785 4.420723 7.420179 6.835423 7.215403 0.000000 5.574191 2.856185 4.713696 4.939502 5.148219 4.663095 5.399174 3.400875 3.839624 2.141340 4.557702 5.250896 6.061927 3.390779 1.081118 2.149040 4.697499 6.543889 6.071297 5.452577 6.357672 5.769892 2.441539 4.618525 5.866061 6.420645 6.770792 4.288814 0.000000 6.661516 6.311821 5.600331 3.229939 2.143120 5.338626 4.601319 5.002222 5.588644 4.561014 2.196908 3.154570 6.720026 5.796368 4.792640 5.414485 1.079173 7.163942 6.728537 6.346624 5.260806 4.847867 4.462916 2.747343 4.168828 7.605878 6.737739 6.540368 4.878286 0.000000 7.282697 9.785189 3.347596 5.551026 6.203617 4.509146 5.068543 5.677114 6.878838 5.902711 6.832044 5.137589 2.167105 8.037490 7.204144 8.162134 7.146717 1.085313 2.089330 4.603126 4.575815 6.026039 5.251073 7.541631 4.239079 2.469048 2.493067 8.961650 7.599340 8.144886 0.000000 8.269244 9.452736 3.874547 5.690089 5.511120 5.256991 5.786565 6.015937 7.381605 5.678197 6.728526 4.867952 3.487370 8.286880 6.787089 8.010457 6.611887 2.094492 1.082502 5.782846 5.575693 6.865143 4.720383 7.603560 4.049339 4.122334 4.078312 9.328498 6.841893 7.431234 2.413457 0.000000 6.816565 7.690754 2.524621 4.190654 4.120178 3.839590 4.426905 4.362417 5.748377 3.895783 5.094933 3.507524 2.817100 6.572562 5.003525 6.241337 5.035781 2.119183 1.080917 4.582077 4.509332 5.486123 2.908583 5.924785 2.982868 3.616366 3.544640 7.634095 5.095722 5.852474 3.072329 1.839745 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4089042 0.2091295 0.1917236 0 0 0 0 0 0 0 0 0 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 5.407688 0.000000 4.464785 6.674933 0.000000 4.510062 6.535488 2.961323 0.000000 6.565780 7.185422 4.245966 2.221422 0.000000 3.117793 6.074137 1.422898 2.497217 4.362381 0.000000 3.535571 6.738430 2.437509 1.456184 3.622704 1.546415 0.000000 2.757241 4.561136 2.386625 2.956834 4.555526 1.514783 2.526694 0.000000 1.769522 4.008859 3.683878 3.830356 5.550887 2.551458 3.285440 1.397781 0.000000 4.035226 4.018746 2.736164 3.303137 4.215944 2.529185 3.420683 1.398425 2.386278 0.000000 4.678885 5.879128 4.059471 1.380908 2.255880 3.426644 2.532671 3.307604 3.852721 3.438898 0.000000 5.770366 7.255126 3.153238 1.362807 1.320020 3.291816 2.517344 3.837536 4.933127 3.802291 2.204008 0.000000 5.201971 8.004077 1.424513 3.922541 5.179727 2.394273 3.161332 3.642555 4.792542 4.129333 5.188481 3.966158 0.000000 2.701671 2.720792 4.811894 4.772090 6.169370 3.840245 4.515171 2.445466 1.391786 2.784577 4.448572 5.804657 6.015549 0.000000 4.541435 2.731077 4.114754 4.347201 4.975549 3.819749 4.610631 2.438187 2.772655 1.390197 4.082890 4.858140 5.489327 2.424650 0.000000 3.995870 1.763065 4.958771 4.965090 5.895212 4.311342 5.039561 2.798080 2.385468 2.391820 4.528461 5.748366 6.283585 1.389022 1.389498 0.000000 5.988443 6.335472 4.689835 2.193419 1.381271 4.413017 3.611333 4.271609 4.973831 3.996583 1.369833 2.149060 5.807522 5.404915 4.499947 5.171406 0.000000 6.632792 8.823523 2.401605 4.773385 5.461003 3.698959 4.357318 4.761498 6.030308 4.883537 6.026186 4.392024 1.495626 7.139679 6.181939 7.180897 6.353530 0.000000 7.241903 8.601247 2.791921 4.876040 5.045696 4.204649 4.835386 4.977112 6.340165 4.721463 5.981487 4.226083 2.519440 7.282525 5.899211 7.070563 6.045119 1.331008 0.000000 2.735096 6.554532 2.068226 3.408176 5.393694 1.095399 2.144651 2.146710 2.736431 3.355272 4.329323 4.261733 2.482857 4.102518 4.541013 4.817458 5.417619 3.948323 4.719260 0.000000 4.275768 7.805587 2.660917 2.079178 3.966377 2.165875 1.090440 3.461461 4.260571 4.325257 3.325614 2.722228 2.885247 5.547606 5.593447 6.089480 4.230252 4.012080 4.662969 2.480672 0.000000 2.928474 6.661027 3.372744 2.076649 4.277493 2.176213 1.089617 2.810939 3.087259 3.897756 2.671547 3.346163 4.058092 4.278647 4.899786 5.035540 3.953285 5.356726 5.899441 2.443090 1.761827 0.000000 4.896276 4.869392 2.367160 3.236015 3.747305 2.711424 3.537412 2.140746 3.368095 1.081663 3.589743 3.339170 3.719639 3.866225 2.138492 3.371504 3.869212 4.187003 3.815564 3.647487 4.267582 4.262250 0.000000 4.087708 5.424027 4.566895 2.152472 3.316561 3.641426 2.824553 3.282808 3.415967 3.618446 1.077732 3.228535 5.717090 3.880384 4.056125 4.158801 2.243559 6.722186 6.784086 4.385335 3.733521 2.554744 4.059985 0.000000 6.211943 7.994711 2.904086 2.138501 2.143738 3.405936 2.810449 4.249338 5.463999 4.258619 3.232980 1.078936 3.376445 6.453625 5.448490 6.422217 3.202284 3.570083 3.441488 4.268277 2.655790 3.789191 3.630000 4.208257 0.000000 5.017116 8.089891 2.073134 4.724186 6.163903 2.716319 3.747811 3.836308 4.791363 4.466575 5.921705 4.955346 1.100596 6.010001 5.746949 6.394692 6.669452 2.136184 3.240564 2.390296 3.540105 4.464635 4.230727 6.304225 4.446736 0.000000 5.259367 8.598479 2.089479 3.749792 5.141708 2.618851 2.867045 4.079630 5.123533 4.753662 5.098835 3.842636 1.100039 6.437196 6.138260 6.844601 5.776309 2.124481 3.208035 2.600474 2.242234 3.697112 4.415263 5.622699 3.203416 1.764845 0.000000 2.821451 2.866614 5.778646 5.617340 7.080699 4.705799 5.283704 3.422174 2.155408 3.866171 5.203137 6.733821 6.910528 1.081608 3.406925 2.156831 6.209537 8.102369 8.314322 4.809994 6.293677 4.865478 4.947824 4.473268 7.412898 6.821094 7.272289 0.000000 5.623726 2.876785 4.734215 4.967898 5.148604 4.680853 5.430232 3.416497 3.855036 2.152662 4.637542 5.238507 6.091338 3.404897 1.082398 2.153713 4.755111 6.566269 6.071823 5.470048 6.368350 5.813861 2.469289 4.737620 5.809629 6.414587 6.804692 4.301460 0.000000 6.696118 6.352859 5.682921 3.249183 2.155140 5.389426 4.633761 5.057988 5.619952 4.639049 2.205382 3.176314 6.846216 5.822831 4.860351 5.451162 1.079465 7.344314 6.937308 6.391475 5.286087 4.867280 4.564840 2.763877 4.192840 7.695419 6.850115 6.552251 4.961969 0.000000 7.341584 9.835268 3.370053 5.670260 6.380322 4.551888 5.142912 5.709652 6.913405 5.927609 6.974361 5.282833 2.175559 8.070465 7.226897 8.184239 7.320410 1.088199 2.101207 4.614491 4.631398 6.089620 5.264511 7.659115 4.376764 2.498992 2.507333 8.994880 7.624932 8.326367 0.000000 8.322346 9.460420 3.876761 5.822449 5.715538 5.289213 5.867867 6.030190 7.396544 5.675260 6.897419 5.024389 3.498456 8.293459 6.773357 7.999032 6.819876 2.104919 1.084976 5.784927 5.633739 6.941758 4.713013 7.751807 4.180641 4.134475 4.104479 9.334787 6.826852 7.654999 2.435916 0.000000 6.839585 7.693517 2.487269 4.295237 4.301635 3.834861 4.472945 4.348985 5.737014 3.873484 5.245188 3.633535 2.797344 6.559741 4.979176 6.217432 5.226408 2.114579 1.084245 4.546937 4.524588 5.528974 2.883434 6.055540 3.059912 3.580819 3.539091 7.621056 5.078453 6.059881 3.077942 1.852049 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3934597 0.2063617 0.1899029 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 1663.7550447772 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 -0.0389305839 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1668.2556303304 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 -0.0394299251 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1667.4423076693 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 -0.0392989138 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1667.1655718945 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 -0.0392569019 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1667.1321015996 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 -0.0392412452 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1667.0525630687 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 -0.0392228857 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1667.0173575882 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 -0.0392178407 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1667.0262376213 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 -0.0392168025 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1667.0084898022 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 -0.0392123571 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1666.9803424816 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 -0.0392085850 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1666.9804188018 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 -0.0392051475 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1666.9584406332 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 -0.0392041473 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1666.9006552140 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 -0.0392015609 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1666.9006034355 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 -0.0392031476 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1666.8938502792 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 -0.0392042945 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1666.8840836176 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 -0.0392045767 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1666.9390506023 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 -0.0392048460 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1666.8935590813 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 -0.0392038734 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 6.95D-07 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1646.84281351606 -1647.03204729170 -0.189233775640 -1647.27921130469 -0.247164012990 -1647.29269377924 -0.013482474551 -1647.30099343663 -0.008299657386 -1647.30134254378 -0.000349107153 -1647.30137707897 -0.000034535191 -1647.30137946933 -0.000002390364 -1647.30137980013 -0.000000330797 -1647.30137982343 -0.000000023302 -1647.30137982719 -0.000000003756 -1647.30137982730 -0.000000000116 -1647.30137982738 -0.000000000074 -1647.30137982737 0.000000000008 -1647.30137982731 0.000000000063 -1647.30137983 15 1.642496948564e+03 -7.241647354012e+03 2.269969112729e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246137302 LenY= 4245848396 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. 4.20193098e-01 -2.32419965e+00 -7.52476510e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 -0.003599159 0.001179051 -0.014874975 0.011265111 -0.010292329 0.002881770 0.002326058 0.000387612 0.009073362 -0.000794788 0.002602276 -0.004869664 -0.004774124 -0.002101882 0.015036182 0.002583169 -0.004448778 -0.008720246 -0.004268698 0.002056948 -0.008783702 0.000256730 0.001983524 0.000247060 0.002034762 -0.001061380 0.005857553 -0.001189869 0.002242582 0.004553160 0.004018162 -0.010177296 -0.005445635 -0.005936132 0.016698571 0.000239892 -0.004265193 0.009317135 -0.002392790 0.002238565 -0.002638634 -0.003802301 0.000874922 0.000092082 0.005108611 -0.005801714 0.005033931 -0.001320461 0.002837574 -0.013417873 0.003465070 -0.000819856 0.002413326 -0.001341871 -0.000200000 -0.000330934 0.004790488 0.000136765 0.000624375 0.001392645 0.000242298 0.001180187 0.001459502 0.000997723 -0.000992087 -0.000191112 -0.001289418 0.001004509 -0.000555488 0.000211879 0.000774072 -0.000287164 0.000843983 0.000203509 -0.000839095 0.001957110 -0.000222190 -0.000839745 -0.001058415 -0.001759803 -0.000264884 0.000276673 -0.000124017 -0.000437097 0.000725682 -0.000555828 0.000855110 0.000062954 -0.000456393 0.000186956 -0.000771188 0.001839854 -0.000599414 -0.000349992 0.001284954 0.001501831 0.001228428 -0.002339071 -0.001083548 0.016698571 0.004586279 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1647.30435632824 -1647.30440811896 -0.000051790722 -1647.30440872396 -0.000000604993 -1647.30440874381 -0.000000019856 -1647.30440877616 -0.000000032350 -1647.30440877758 -0.000000001414 -1647.30440877763 -0.000000000052 -1647.30440877747 0.000000000159 -1647.30440877755 -0.000000000080 -1647.30440878 9 1.641963829779e+03 -7.211200437758e+03 2.255081007988e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246137302 LenY= 4245848396 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) PT116542.900S Fri Nov 26 02:52:32 2021 5.42681780e-01 -2.31805857e+00 -8.63225344e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1647.3044088 7.177E-9 3.343E-6 -6.6555263,9.6506196,-2.9950933,-7.3691781,11.7074911,1.07215 C01 [X(C14H14Cl2N2O1)] -0.133958 1.4780043 -2.0519785 0.000000510 0.000003013 0.000000120 0.000004706 0.000009464 -0.000002885 -0.000002626 -0.000000152 -0.000000683 0.000003085 -0.000005351 0.000000952 0.000003126 -0.000006496 -0.000000544 -0.000001950 0.000002190 0.000001754 -0.000002441 -0.000002016 -0.000002418 0.000000784 0.000001803 -0.000001072 0.000000946 0.000004125 -0.000001869 0.000001659 0.000002098 -0.000000270 0.000002207 -0.000001685 0.000000837 0.000002334 -0.000002789 0.000001257 -0.000004701 -0.000002495 0.000002262 0.000002729 0.000005944 -0.000000326 0.000001551 0.000005759 -0.000001231 0.000005505 0.000004331 -0.000002685 0.000005950 -0.000002762 -0.000000491 -0.000007162 -0.000000980 0.000001435 -0.000005475 -0.000002247 0.000001543 -0.000002872 0.000000362 0.000000495 -0.000001263 -0.000003358 0.000000792 0.000001684 -0.000002060 0.000001071 0.000000240 0.000001810 -0.000000548 0.000005550 -0.000001278 -0.000000623 0.000000107 -0.000005139 0.000000693 -0.000006602 0.000000487 0.000001306 -0.000004990 -0.000003197 0.000001267 0.000003968 0.000006847 -0.000002041 0.000003810 0.000004513 -0.000001676 0.000007258 -0.000003822 -0.000000790 -0.000008097 -0.000002953 0.000002143 -0.000006193 -0.000002951 0.000001472 -0.000003335 -0.000001014 0.000000755 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-DEPAZ06 PAULAPLA Optimization imazalil CONF74 octanol 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 CONF74 octanol 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/octanol/CONF74/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 1.7695 1.7631 1.4229 1.4245 1.4562 1.3809 1.3628 1.32 1.3813 1.5464 1.5148 1.0954 1.0904 1.0896 1.3978 1.3984 1.3918 1.3902 1.0817 1.3698 1.0777 1.0789 1.4956 1.1006 1.1 1.389 1.0816 1.3895 1.0824 1.0795 1.331 1.0882 1.085 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 33 114.4621 126.4085 126.4723 106.8897 105.3954 110.2809 108.6255 109.743 111.2528 107.3134 109.6124 112.5099 108.6097 108.4583 109.2259 110.0838 107.8323 122.2804 120.4431 117.1665 120.5898 116.9292 122.4809 121.9322 118.7953 119.2719 105.7629 121.7149 132.5222 111.781 121.8502 126.3686 110.6337 109.7064 111.0678 109.798 108.9108 106.6374 118.1481 120.7384 121.1135 118.7369 120.5506 120.7108 118.8716 119.5944 121.534 110.167 121.8012 128.0315 125.9804 113.7694 120.2495 120.8701 121.878 117.2517 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -85.6134 152.2227 32.4019 171.9796 -66.7345 50.9038 -94.3592 144.5992 27.6599 79.4035 -41.6381 -158.5774 175.3598 -4.6172 0.5986 -179.3784 -175.4104 4.412 -0.6534 179.1689 0.4184 -179.3941 -0.0212 -179.8685 -64.1337 56.5546 174.7727 56.4676 177.1559 -64.626 176.3671 -62.9446 55.2735 -159.2983 24.6244 79.1306 -96.9468 -39.3962 144.5265 3.3616 -176.5513 179.5606 -0.3523 176.506 -3.2165 0.2333 -179.4892 -179.5155 0.472 0.4003 -179.6122 -0.1708 -179.6979 179.5504 0.0233 -0.365 179.4702 179.6084 -0.5564 -2.6719 177.6293 -123.9036 56.3976 119.6739 -60.025 179.6888 -0.3269 -0.2987 179.6857 -179.7984 0.2174 -0.272 179.7437 -179.7506 0.4371 -0.0697 -179.8819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00259 0.00339 0.00411 0.00484 0.00534 0.00654 0.00717 0.01161 0.01467 0.01675 0.01766 0.01868 0.01980 0.02010 0.02321 0.02495 0.02505 0.02723 0.02954 0.03213 0.03221 0.03981 0.04345 0.05161 0.05245 0.05264 0.05967 0.06214 0.06869 0.07081 0.07127 0.08385 0.10106 0.10198 0.10261 0.10657 0.11301 0.11328 0.11714 0.11749 0.12257 0.12320 0.13151 0.13990 0.14942 0.15402 0.16992 0.17226 0.17915 0.18562 0.19365 0.19834 0.20818 0.21793 0.23017 0.23244 0.24382 0.24521 0.24734 0.25013 0.25323 0.29317 0.30391 0.31088 0.31563 0.32451 0.33152 0.33650 0.33946 0.34258 0.34727 0.34912 0.35542 0.35642 0.36190 0.36367 0.36439 0.36774 0.36841 0.37008 0.37334 0.38061 0.40253 0.40297 0.42114 0.43675 0.44254 0.45876 0.46452 0.48394 0.50729 0.56486 0.62253 Angle between quadratic step and forces= 68.49 degrees. 1 2 0.00009165 0.00000001 0.00000000 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 3.34391 3.33171 2.68889 2.69194 2.75179 2.60954 2.57533 2.49448 2.61022 2.92230 2.86252 2.07000 2.06063 2.05908 2.64142 2.64264 2.63009 2.62709 2.04405 2.58861 2.03662 2.03889 2.82632 2.07982 2.07877 2.62487 2.04394 2.62577 2.04544 2.03989 2.51524 2.05640 2.05031 2.04893 1.99774 2.20625 2.20736 1.86558 1.83950 1.92477 1.89587 1.91538 1.94173 1.87297 1.91310 1.96367 1.89560 1.89295 1.90635 1.92133 1.88203 2.13420 2.10213 2.04494 2.10469 2.04080 2.13769 2.12812 2.07337 2.08169 1.84591 2.12433 2.31295 1.95095 2.12669 2.20555 1.93092 1.91474 1.93850 1.91634 1.90085 1.86117 2.06207 2.10728 2.11383 2.07235 2.10400 2.10680 2.07470 2.08732 2.12117 1.92278 2.12583 2.23457 2.19877 1.98565 2.09875 2.10958 2.12717 2.04643 -1.49424 2.65679 0.56552 3.00161 -1.16474 0.88844 -1.64688 2.52373 0.48276 1.38585 -0.72672 -2.76770 3.06061 -0.08058 0.01045 -3.13074 -3.06149 0.07700 -0.01140 3.12709 0.00730 -3.13102 -0.00037 -3.13930 -1.11934 0.98706 3.05036 0.98555 3.09195 -1.12794 3.07819 -1.09859 0.96470 -2.78028 0.42978 1.38109 -1.69204 -0.68759 2.52246 0.05867 -3.08140 3.13392 -0.00615 3.08061 -0.05614 0.00407 -3.13268 -3.13314 0.00824 0.00699 -3.13482 -0.00298 -3.13632 3.13375 0.00041 -0.00637 3.13235 3.13476 -0.00971 -0.04663 3.10022 -2.16252 0.98432 2.08870 -1.04763 3.13616 -0.00571 -0.00521 3.13611 -3.13807 0.00379 -0.00475 3.13712 -3.13724 0.00763 -0.00122 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00005 0.00007 0.00006 -0.00009 -0.00009 -0.00009 -0.00015 -0.00016 -0.00018 -0.00013 -0.00014 -0.00016 0.00002 0.00003 -0.00000 0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00003 0.00004 0.00001 0.00002 0.00003 0.00000 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00005 0.00007 0.00006 -0.00009 -0.00009 -0.00009 -0.00015 -0.00016 -0.00018 -0.00013 -0.00014 -0.00016 0.00002 0.00003 -0.00000 0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00003 0.00004 0.00001 0.00002 0.00003 0.00000 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 3.34391 3.33170 2.68888 2.69194 2.75179 2.60953 2.57533 2.49448 2.61022 2.92230 2.86252 2.07000 2.06063 2.05908 2.64142 2.64264 2.63009 2.62709 2.04405 2.58861 2.03662 2.03889 2.82633 2.07983 2.07877 2.62487 2.04394 2.62577 2.04544 2.03989 2.51524 2.05640 2.05031 2.04892 1.99774 2.20624 2.20736 1.86558 1.83950 1.92478 1.89587 1.91538 1.94171 1.87297 1.91310 1.96366 1.89561 1.89295 1.90636 1.92132 1.88204 2.13420 2.10212 2.04494 2.10469 2.04080 2.13769 2.12812 2.07337 2.08169 1.84591 2.12432 2.31295 1.95094 2.12669 2.20555 1.93093 1.91474 1.93850 1.91633 1.90085 1.86117 2.06208 2.10728 2.11383 2.07235 2.10401 2.10680 2.07470 2.08732 2.12117 1.92278 2.12583 2.23457 2.19877 1.98565 2.09875 2.10958 2.12717 2.04643 -1.49418 2.65685 0.56559 3.00152 -1.16483 0.88835 -1.64703 2.52357 0.48258 1.38572 -0.72687 -2.76785 3.06062 -0.08055 0.01045 -3.13073 -3.06151 0.07698 -0.01141 3.12708 0.00731 -3.13101 -0.00038 -3.13930 -1.11933 0.98709 3.05040 0.98556 3.09198 -1.12790 3.07819 -1.09857 0.96473 -2.78026 0.42980 1.38110 -1.69202 -0.68757 2.52249 0.05866 -3.08140 3.13391 -0.00616 3.08061 -0.05614 0.00408 -3.13267 -3.13313 0.00825 0.00699 -3.13482 -0.00298 -3.13632 3.13375 0.00041 -0.00637 3.13234 3.13475 -0.00973 -0.04662 3.10022 -2.16252 0.98433 2.08871 -1.04763 3.13616 -0.00570 -0.00522 3.13611 -3.13808 0.00379 -0.00475 3.13712 -3.13724 0.00764 -0.00121 -3.13952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000609 0.000092 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.431920e-10 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 1.7695 1.7631 1.4229 1.4245 1.4562 1.3809 1.3628 1.32 1.3813 1.5464 1.5148 1.0954 1.0904 1.0896 1.3978 1.3984 1.3918 1.3902 1.0817 1.3698 1.0777 1.0789 1.4956 1.1006 1.1 1.389 1.0816 1.3895 1.0824 1.0795 1.331 1.0882 1.085 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 114.4621 126.4085 126.4723 106.8897 105.3954 110.2809 108.6255 109.743 111.2528 107.3134 109.6124 112.5099 108.6097 108.4583 109.2259 110.0838 107.8323 122.2804 120.4431 117.1665 120.5898 116.9292 122.4809 121.9322 118.7953 119.2719 105.7629 121.7149 132.5222 111.781 121.8502 126.3686 110.6337 109.7064 111.0678 109.798 108.9108 106.6374 118.1481 120.7384 121.1135 118.7369 120.5506 120.7108 118.8716 119.5944 121.534 110.167 121.8012 128.0315 125.9804 113.7694 120.2495 120.8701 121.878 117.2517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -85.6134 152.2227 32.4019 171.9796 -66.7345 50.9038 -94.3592 144.5992 27.6599 79.4035 -41.6381 -158.5774 175.3598 -4.6172 0.5986 -179.3784 -175.4104 4.412 -0.6534 179.1689 0.4184 -179.3941 -0.0212 -179.8685 -64.1337 56.5546 174.7727 56.4676 177.1559 -64.626 176.3671 -62.9446 55.2735 -159.2983 24.6244 79.1306 -96.9468 -39.3962 144.5265 3.3616 -176.5513 179.5606 -0.3523 176.506 -3.2165 0.2333 -179.4892 -179.5155 0.472 0.4003 -179.6122 -0.1708 -179.6979 179.5504 0.0233 -0.365 179.4702 179.6084 -0.5564 -2.6719 177.6293 -123.9036 56.3976 119.6739 -60.025 179.6888 -0.3269 -0.2987 179.6857 -179.7984 0.2174 -0.272 179.7437 -179.7506 0.4371 -0.0697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1666.8935590813 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 -0.0392038734 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.407688 0.000000 4.464785 6.674933 0.000000 4.510062 6.535488 2.961323 0.000000 6.565780 7.185422 4.245966 2.221422 0.000000 3.117793 6.074137 1.422898 2.497217 4.362381 0.000000 3.535571 6.738430 2.437509 1.456184 3.622704 1.546415 0.000000 2.757241 4.561136 2.386625 2.956834 4.555526 1.514783 2.526694 0.000000 1.769522 4.008859 3.683878 3.830356 5.550887 2.551458 3.285440 1.397781 0.000000 4.035226 4.018746 2.736164 3.303137 4.215944 2.529185 3.420683 1.398425 2.386278 0.000000 4.678885 5.879128 4.059471 1.380908 2.255880 3.426644 2.532671 3.307604 3.852721 3.438898 0.000000 5.770366 7.255126 3.153238 1.362807 1.320020 3.291816 2.517344 3.837536 4.933127 3.802291 2.204008 0.000000 5.201971 8.004077 1.424513 3.922541 5.179727 2.394273 3.161332 3.642555 4.792542 4.129333 5.188481 3.966158 0.000000 2.701671 2.720792 4.811894 4.772090 6.169370 3.840245 4.515171 2.445466 1.391786 2.784577 4.448572 5.804657 6.015549 0.000000 4.541435 2.731077 4.114754 4.347201 4.975549 3.819749 4.610631 2.438187 2.772655 1.390197 4.082890 4.858140 5.489327 2.424650 0.000000 3.995870 1.763065 4.958771 4.965090 5.895212 4.311342 5.039561 2.798080 2.385468 2.391820 4.528461 5.748366 6.283585 1.389022 1.389498 0.000000 5.988443 6.335472 4.689835 2.193419 1.381271 4.413017 3.611333 4.271609 4.973831 3.996583 1.369833 2.149060 5.807522 5.404915 4.499947 5.171406 0.000000 6.632792 8.823523 2.401605 4.773385 5.461003 3.698959 4.357318 4.761498 6.030308 4.883537 6.026186 4.392024 1.495626 7.139679 6.181939 7.180897 6.353530 0.000000 7.241903 8.601247 2.791921 4.876040 5.045696 4.204649 4.835386 4.977112 6.340165 4.721463 5.981487 4.226083 2.519440 7.282525 5.899211 7.070563 6.045119 1.331008 0.000000 2.735096 6.554532 2.068226 3.408176 5.393694 1.095399 2.144651 2.146710 2.736431 3.355272 4.329323 4.261733 2.482857 4.102518 4.541013 4.817458 5.417619 3.948323 4.719260 0.000000 4.275768 7.805587 2.660917 2.079178 3.966377 2.165875 1.090440 3.461461 4.260571 4.325257 3.325614 2.722228 2.885247 5.547606 5.593447 6.089480 4.230252 4.012080 4.662969 2.480672 0.000000 2.928474 6.661027 3.372744 2.076649 4.277493 2.176213 1.089617 2.810939 3.087259 3.897756 2.671547 3.346163 4.058092 4.278647 4.899786 5.035540 3.953285 5.356726 5.899441 2.443090 1.761827 0.000000 4.896276 4.869392 2.367160 3.236015 3.747305 2.711424 3.537412 2.140746 3.368095 1.081663 3.589743 3.339170 3.719639 3.866225 2.138492 3.371504 3.869212 4.187003 3.815564 3.647487 4.267582 4.262250 0.000000 4.087708 5.424027 4.566895 2.152472 3.316561 3.641426 2.824553 3.282808 3.415967 3.618446 1.077732 3.228535 5.717090 3.880384 4.056125 4.158801 2.243559 6.722186 6.784086 4.385335 3.733521 2.554744 4.059985 0.000000 6.211943 7.994711 2.904086 2.138501 2.143738 3.405936 2.810449 4.249338 5.463999 4.258619 3.232980 1.078936 3.376445 6.453625 5.448490 6.422217 3.202284 3.570083 3.441488 4.268277 2.655790 3.789191 3.630000 4.208257 0.000000 5.017116 8.089891 2.073134 4.724186 6.163903 2.716319 3.747811 3.836308 4.791363 4.466575 5.921705 4.955346 1.100596 6.010001 5.746949 6.394692 6.669452 2.136184 3.240564 2.390296 3.540105 4.464635 4.230727 6.304225 4.446736 0.000000 5.259367 8.598479 2.089479 3.749792 5.141708 2.618851 2.867045 4.079630 5.123533 4.753662 5.098835 3.842636 1.100039 6.437196 6.138260 6.844601 5.776309 2.124481 3.208035 2.600474 2.242234 3.697112 4.415263 5.622699 3.203416 1.764845 0.000000 2.821451 2.866614 5.778646 5.617340 7.080699 4.705799 5.283704 3.422174 2.155408 3.866171 5.203137 6.733821 6.910528 1.081608 3.406925 2.156831 6.209537 8.102369 8.314322 4.809994 6.293677 4.865478 4.947824 4.473268 7.412898 6.821094 7.272289 0.000000 5.623726 2.876785 4.734215 4.967898 5.148604 4.680853 5.430232 3.416497 3.855036 2.152662 4.637542 5.238507 6.091338 3.404897 1.082398 2.153713 4.755111 6.566269 6.071823 5.470048 6.368350 5.813861 2.469289 4.737620 5.809629 6.414587 6.804692 4.301460 0.000000 6.696118 6.352859 5.682921 3.249183 2.155140 5.389426 4.633761 5.057988 5.619952 4.639049 2.205382 3.176314 6.846216 5.822831 4.860351 5.451162 1.079465 7.344314 6.937308 6.391475 5.286087 4.867280 4.564840 2.763877 4.192840 7.695419 6.850115 6.552251 4.961969 0.000000 7.341584 9.835268 3.370053 5.670260 6.380322 4.551888 5.142912 5.709652 6.913405 5.927609 6.974361 5.282833 2.175559 8.070465 7.226897 8.184239 7.320410 1.088199 2.101207 4.614491 4.631398 6.089620 5.264511 7.659115 4.376764 2.498992 2.507333 8.994880 7.624932 8.326367 0.000000 8.322346 9.460420 3.876761 5.822449 5.715538 5.289213 5.867867 6.030190 7.396544 5.675260 6.897419 5.024389 3.498456 8.293459 6.773357 7.999032 6.819876 2.104919 1.084976 5.784927 5.633739 6.941758 4.713013 7.751807 4.180641 4.134475 4.104479 9.334787 6.826852 7.654999 2.435916 0.000000 6.839585 7.693517 2.487269 4.295237 4.301635 3.834861 4.472945 4.348985 5.737014 3.873484 5.245188 3.633535 2.797344 6.559741 4.979176 6.217432 5.226408 2.114579 1.084245 4.546937 4.524588 5.528974 2.883434 6.055540 3.059912 3.580819 3.539091 7.621056 5.078453 6.059881 3.077942 1.852049 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3934597 0.2063617 0.1899029 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= 6.95D-07 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.30440877764 -1647.30440878 1 1.641963829414e+03 -7.211200434031e+03 2.255081004625e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246137302 LenY= 4245848396 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= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10178 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 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= 2.21D+02 6.63D+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= 3.45D+01 1.05D+00. 99 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 2.95D-01 4.84D-02. 99 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 1.35D-03 2.95D-03. 99 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 3.85D-06 2.19D-04. 93 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 8.47D-09 1.06D-05. 41 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 1.42D-11 3.02D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 2.10D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 632 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.406 -15.070 265.040 5.937 54.684 244.759 334.135 -17.243 302.006 9.232 73.269 281.685 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT61753S Fri Nov 26 03:39:41 2021 5.42681673e-01 -2.31805894e+00 -8.63225772e-01 3.06406105e+02 -1.50700157e+01 2.65039912e+02 5.93727339e+00 5.46840545e+01 2.44759162e+02 -8.1682 -6.7089 0.0004 0.0017 0.0018 10.8583 25.8987 28.9252 35.6167 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6406 28.8079 35.5020 43.7553 55.4107 74.5641 103.3742 115.6881 168.6116 170.4176 179.3372 184.5633 202.0710 270.0710 277.2366 322.1988 351.0270 389.4766 398.0400 446.9294 466.0001 489.9606 546.2946 569.2946 595.6654 630.6472 639.4905 658.0516 673.4725 700.4100 726.3279 745.2428 791.7693 828.9800 831.0303 859.9450 867.3791 877.1312 917.6486 923.3878 945.2858 948.0176 981.5426 987.8544 1010.0714 1015.0827 1039.7081 1049.7761 1058.7933 1093.4998 1097.3149 1114.0010 1126.3239 1136.6684 1168.2594 1203.9680 1237.0255 1255.7024 1276.4389 1291.3814 1296.7119 1308.0191 1314.8090 1319.7028 1374.9534 1381.6441 1401.7090 1410.6165 1417.7178 1434.7667 1444.8499 1481.0871 1490.8462 1499.9997 1528.8053 1534.8716 1595.8074 1624.4780 1699.3050 2972.0761 2994.2412 3036.1166 3083.9452 3130.9523 3133.9103 3143.6168 3200.4631 3212.9313 3214.4053 3220.7751 3235.2359 3251.2089 3266.9593 4.0383 7.4823 6.0694 4.3071 4.4500 4.3123 5.2771 5.4631 6.6191 5.6136 3.7844 2.1225 8.3699 6.6537 6.7878 5.9103 4.9855 2.8228 6.8895 3.6632 3.6578 5.2546 4.2093 1.2979 3.4234 3.5035 3.4795 5.6219 3.4042 4.6524 4.2628 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RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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/octanol/CONF74/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imazalil CONF74 octanol 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 1666.8935590813 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 -0.0392038734 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.407688 0.000000 4.464785 6.674933 0.000000 4.510062 6.535488 2.961323 0.000000 6.565780 7.185422 4.245966 2.221422 0.000000 3.117793 6.074137 1.422898 2.497217 4.362381 0.000000 3.535571 6.738430 2.437509 1.456184 3.622704 1.546415 0.000000 2.757241 4.561136 2.386625 2.956834 4.555526 1.514783 2.526694 0.000000 1.769522 4.008859 3.683878 3.830356 5.550887 2.551458 3.285440 1.397781 0.000000 4.035226 4.018746 2.736164 3.303137 4.215944 2.529185 3.420683 1.398425 2.386278 0.000000 4.678885 5.879128 4.059471 1.380908 2.255880 3.426644 2.532671 3.307604 3.852721 3.438898 0.000000 5.770366 7.255126 3.153238 1.362807 1.320020 3.291816 2.517344 3.837536 4.933127 3.802291 2.204008 0.000000 5.201971 8.004077 1.424513 3.922541 5.179727 2.394273 3.161332 3.642555 4.792542 4.129333 5.188481 3.966158 0.000000 2.701671 2.720792 4.811894 4.772090 6.169370 3.840245 4.515171 2.445466 1.391786 2.784577 4.448572 5.804657 6.015549 0.000000 4.541435 2.731077 4.114754 4.347201 4.975549 3.819749 4.610631 2.438187 2.772655 1.390197 4.082890 4.858140 5.489327 2.424650 0.000000 3.995870 1.763065 4.958771 4.965090 5.895212 4.311342 5.039561 2.798080 2.385468 2.391820 4.528461 5.748366 6.283585 1.389022 1.389498 0.000000 5.988443 6.335472 4.689835 2.193419 1.381271 4.413017 3.611333 4.271609 4.973831 3.996583 1.369833 2.149060 5.807522 5.404915 4.499947 5.171406 0.000000 6.632792 8.823523 2.401605 4.773385 5.461003 3.698959 4.357318 4.761498 6.030308 4.883537 6.026186 4.392024 1.495626 7.139679 6.181939 7.180897 6.353530 0.000000 7.241903 8.601247 2.791921 4.876040 5.045696 4.204649 4.835386 4.977112 6.340165 4.721463 5.981487 4.226083 2.519440 7.282525 5.899211 7.070563 6.045119 1.331008 0.000000 2.735096 6.554532 2.068226 3.408176 5.393694 1.095399 2.144651 2.146710 2.736431 3.355272 4.329323 4.261733 2.482857 4.102518 4.541013 4.817458 5.417619 3.948323 4.719260 0.000000 4.275768 7.805587 2.660917 2.079178 3.966377 2.165875 1.090440 3.461461 4.260571 4.325257 3.325614 2.722228 2.885247 5.547606 5.593447 6.089480 4.230252 4.012080 4.662969 2.480672 0.000000 2.928474 6.661027 3.372744 2.076649 4.277493 2.176213 1.089617 2.810939 3.087259 3.897756 2.671547 3.346163 4.058092 4.278647 4.899786 5.035540 3.953285 5.356726 5.899441 2.443090 1.761827 0.000000 4.896276 4.869392 2.367160 3.236015 3.747305 2.711424 3.537412 2.140746 3.368095 1.081663 3.589743 3.339170 3.719639 3.866225 2.138492 3.371504 3.869212 4.187003 3.815564 3.647487 4.267582 4.262250 0.000000 4.087708 5.424027 4.566895 2.152472 3.316561 3.641426 2.824553 3.282808 3.415967 3.618446 1.077732 3.228535 5.717090 3.880384 4.056125 4.158801 2.243559 6.722186 6.784086 4.385335 3.733521 2.554744 4.059985 0.000000 6.211943 7.994711 2.904086 2.138501 2.143738 3.405936 2.810449 4.249338 5.463999 4.258619 3.232980 1.078936 3.376445 6.453625 5.448490 6.422217 3.202284 3.570083 3.441488 4.268277 2.655790 3.789191 3.630000 4.208257 0.000000 5.017116 8.089891 2.073134 4.724186 6.163903 2.716319 3.747811 3.836308 4.791363 4.466575 5.921705 4.955346 1.100596 6.010001 5.746949 6.394692 6.669452 2.136184 3.240564 2.390296 3.540105 4.464635 4.230727 6.304225 4.446736 0.000000 5.259367 8.598479 2.089479 3.749792 5.141708 2.618851 2.867045 4.079630 5.123533 4.753662 5.098835 3.842636 1.100039 6.437196 6.138260 6.844601 5.776309 2.124481 3.208035 2.600474 2.242234 3.697112 4.415263 5.622699 3.203416 1.764845 0.000000 2.821451 2.866614 5.778646 5.617340 7.080699 4.705799 5.283704 3.422174 2.155408 3.866171 5.203137 6.733821 6.910528 1.081608 3.406925 2.156831 6.209537 8.102369 8.314322 4.809994 6.293677 4.865478 4.947824 4.473268 7.412898 6.821094 7.272289 0.000000 5.623726 2.876785 4.734215 4.967898 5.148604 4.680853 5.430232 3.416497 3.855036 2.152662 4.637542 5.238507 6.091338 3.404897 1.082398 2.153713 4.755111 6.566269 6.071823 5.470048 6.368350 5.813861 2.469289 4.737620 5.809629 6.414587 6.804692 4.301460 0.000000 6.696118 6.352859 5.682921 3.249183 2.155140 5.389426 4.633761 5.057988 5.619952 4.639049 2.205382 3.176314 6.846216 5.822831 4.860351 5.451162 1.079465 7.344314 6.937308 6.391475 5.286087 4.867280 4.564840 2.763877 4.192840 7.695419 6.850115 6.552251 4.961969 0.000000 7.341584 9.835268 3.370053 5.670260 6.380322 4.551888 5.142912 5.709652 6.913405 5.927609 6.974361 5.282833 2.175559 8.070465 7.226897 8.184239 7.320410 1.088199 2.101207 4.614491 4.631398 6.089620 5.264511 7.659115 4.376764 2.498992 2.507333 8.994880 7.624932 8.326367 0.000000 8.322346 9.460420 3.876761 5.822449 5.715538 5.289213 5.867867 6.030190 7.396544 5.675260 6.897419 5.024389 3.498456 8.293459 6.773357 7.999032 6.819876 2.104919 1.084976 5.784927 5.633739 6.941758 4.713013 7.751807 4.180641 4.134475 4.104479 9.334787 6.826852 7.654999 2.435916 0.000000 6.839585 7.693517 2.487269 4.295237 4.301635 3.834861 4.472945 4.348985 5.737014 3.873484 5.245188 3.633535 2.797344 6.559741 4.979176 6.217432 5.226408 2.114579 1.084245 4.546937 4.524588 5.528974 2.883434 6.055540 3.059912 3.580819 3.539091 7.621056 5.078453 6.059881 3.077942 1.852049 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3934597 0.2063617 0.1899029 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= 6.95D-07 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.30440877757 -1647.30440878 1 1.641963829222e+03 -7.211200432460e+03 2.255081003247e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246137302 LenY= 4245848396 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. PT870.800S Fri Nov 26 03:40:22 2021 GINC-DEPAZ06 PAULAPLA 26-Nov-2021 0 Wavefunction imazalil CONF74 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.3044088 RMSD=6.770e-09 Dipole=-0.133958,1.4780043,-2.051978 Quadrupole=-6.6555263,9.6506187,-2.9950924,-7.369178,11.7074941,1.0721507 PG=C01 [X(C14H14Cl2N2O1)] 0 0.62678691 -0.1985529872 -3.190488595 0 3.84053493 -2.6855023249 0.3774232545 0 -0.7564909698 2.1540125978 0.3431046946 0 -2.2759580708 -0.3862814713 0.2561750719 0 -2.8581074876 -0.9598559371 2.3218061412 0 -0.6607807854 1.2367070424 -0.7404208272 0 -1.9845138802 0.4528695102 -0.8976700161 0 0.5032020872 0.3024117295 -0.4819581287 0 1.1245471367 -0.4172497838 -1.5065602629 0 0.946421675 0.0668845869 0.823290937 0 -1.9591992253 -1.7228059735 0.3985626919 0 -2.8047269815 0.0239586321 1.4433351366 0 -1.3307802114 3.4121772948 0.0018558252 0 2.1477645727 -1.3292758763 -1.2651010908 0 1.9641125975 -0.8381958081 1.1021847473 0 2.5515550984 -1.5283379181 0.0489425159 0 -2.3291456512 -2.0590965662 1.6739018606 0 -1.5689180005 4.2330898612 1.2291661583 0 -1.3403923346 3.8494677131 2.4830373406 0 -0.4928450855 1.7836328074 -1.6745349619 0 -2.8055605377 1.1578765534 -1.0314893306 0 -1.9412092071 -0.1808431473 -1.7829940049 0 0.4780461598 0.6034474028 1.6373666957 0 -1.5122717211 -2.287661904 -0.4031224745 0 -3.1252157884 1.0418367226 1.602438257 0 -0.6603712302 3.9524333829 -0.6836997372 0 -2.2848991726 3.2802657802 -0.5295034423 0 2.613232843 -1.866526881 -2.0803165809 0 2.2863908211 -1.0067531126 2.1216502366 0 -2.2484442598 -3.0204754465 2.1581367898 0 -1.970049304 5.2235030609 1.0233697873 0 -1.547906702 4.5140852323 3.3151395265 0 -0.9396167648 2.8698190062 2.7180982786 Gaussian 16 26-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=n-Octanol) 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/octanol/CONF74/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 CONF74 octanol 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 1666.8935590813 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 -0.0392038734 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.407688 0.000000 4.464785 6.674933 0.000000 4.510062 6.535488 2.961323 0.000000 6.565780 7.185422 4.245966 2.221422 0.000000 3.117793 6.074137 1.422898 2.497217 4.362381 0.000000 3.535571 6.738430 2.437509 1.456184 3.622704 1.546415 0.000000 2.757241 4.561136 2.386625 2.956834 4.555526 1.514783 2.526694 0.000000 1.769522 4.008859 3.683878 3.830356 5.550887 2.551458 3.285440 1.397781 0.000000 4.035226 4.018746 2.736164 3.303137 4.215944 2.529185 3.420683 1.398425 2.386278 0.000000 4.678885 5.879128 4.059471 1.380908 2.255880 3.426644 2.532671 3.307604 3.852721 3.438898 0.000000 5.770366 7.255126 3.153238 1.362807 1.320020 3.291816 2.517344 3.837536 4.933127 3.802291 2.204008 0.000000 5.201971 8.004077 1.424513 3.922541 5.179727 2.394273 3.161332 3.642555 4.792542 4.129333 5.188481 3.966158 0.000000 2.701671 2.720792 4.811894 4.772090 6.169370 3.840245 4.515171 2.445466 1.391786 2.784577 4.448572 5.804657 6.015549 0.000000 4.541435 2.731077 4.114754 4.347201 4.975549 3.819749 4.610631 2.438187 2.772655 1.390197 4.082890 4.858140 5.489327 2.424650 0.000000 3.995870 1.763065 4.958771 4.965090 5.895212 4.311342 5.039561 2.798080 2.385468 2.391820 4.528461 5.748366 6.283585 1.389022 1.389498 0.000000 5.988443 6.335472 4.689835 2.193419 1.381271 4.413017 3.611333 4.271609 4.973831 3.996583 1.369833 2.149060 5.807522 5.404915 4.499947 5.171406 0.000000 6.632792 8.823523 2.401605 4.773385 5.461003 3.698959 4.357318 4.761498 6.030308 4.883537 6.026186 4.392024 1.495626 7.139679 6.181939 7.180897 6.353530 0.000000 7.241903 8.601247 2.791921 4.876040 5.045696 4.204649 4.835386 4.977112 6.340165 4.721463 5.981487 4.226083 2.519440 7.282525 5.899211 7.070563 6.045119 1.331008 0.000000 2.735096 6.554532 2.068226 3.408176 5.393694 1.095399 2.144651 2.146710 2.736431 3.355272 4.329323 4.261733 2.482857 4.102518 4.541013 4.817458 5.417619 3.948323 4.719260 0.000000 4.275768 7.805587 2.660917 2.079178 3.966377 2.165875 1.090440 3.461461 4.260571 4.325257 3.325614 2.722228 2.885247 5.547606 5.593447 6.089480 4.230252 4.012080 4.662969 2.480672 0.000000 2.928474 6.661027 3.372744 2.076649 4.277493 2.176213 1.089617 2.810939 3.087259 3.897756 2.671547 3.346163 4.058092 4.278647 4.899786 5.035540 3.953285 5.356726 5.899441 2.443090 1.761827 0.000000 4.896276 4.869392 2.367160 3.236015 3.747305 2.711424 3.537412 2.140746 3.368095 1.081663 3.589743 3.339170 3.719639 3.866225 2.138492 3.371504 3.869212 4.187003 3.815564 3.647487 4.267582 4.262250 0.000000 4.087708 5.424027 4.566895 2.152472 3.316561 3.641426 2.824553 3.282808 3.415967 3.618446 1.077732 3.228535 5.717090 3.880384 4.056125 4.158801 2.243559 6.722186 6.784086 4.385335 3.733521 2.554744 4.059985 0.000000 6.211943 7.994711 2.904086 2.138501 2.143738 3.405936 2.810449 4.249338 5.463999 4.258619 3.232980 1.078936 3.376445 6.453625 5.448490 6.422217 3.202284 3.570083 3.441488 4.268277 2.655790 3.789191 3.630000 4.208257 0.000000 5.017116 8.089891 2.073134 4.724186 6.163903 2.716319 3.747811 3.836308 4.791363 4.466575 5.921705 4.955346 1.100596 6.010001 5.746949 6.394692 6.669452 2.136184 3.240564 2.390296 3.540105 4.464635 4.230727 6.304225 4.446736 0.000000 5.259367 8.598479 2.089479 3.749792 5.141708 2.618851 2.867045 4.079630 5.123533 4.753662 5.098835 3.842636 1.100039 6.437196 6.138260 6.844601 5.776309 2.124481 3.208035 2.600474 2.242234 3.697112 4.415263 5.622699 3.203416 1.764845 0.000000 2.821451 2.866614 5.778646 5.617340 7.080699 4.705799 5.283704 3.422174 2.155408 3.866171 5.203137 6.733821 6.910528 1.081608 3.406925 2.156831 6.209537 8.102369 8.314322 4.809994 6.293677 4.865478 4.947824 4.473268 7.412898 6.821094 7.272289 0.000000 5.623726 2.876785 4.734215 4.967898 5.148604 4.680853 5.430232 3.416497 3.855036 2.152662 4.637542 5.238507 6.091338 3.404897 1.082398 2.153713 4.755111 6.566269 6.071823 5.470048 6.368350 5.813861 2.469289 4.737620 5.809629 6.414587 6.804692 4.301460 0.000000 6.696118 6.352859 5.682921 3.249183 2.155140 5.389426 4.633761 5.057988 5.619952 4.639049 2.205382 3.176314 6.846216 5.822831 4.860351 5.451162 1.079465 7.344314 6.937308 6.391475 5.286087 4.867280 4.564840 2.763877 4.192840 7.695419 6.850115 6.552251 4.961969 0.000000 7.341584 9.835268 3.370053 5.670260 6.380322 4.551888 5.142912 5.709652 6.913405 5.927609 6.974361 5.282833 2.175559 8.070465 7.226897 8.184239 7.320410 1.088199 2.101207 4.614491 4.631398 6.089620 5.264511 7.659115 4.376764 2.498992 2.507333 8.994880 7.624932 8.326367 0.000000 8.322346 9.460420 3.876761 5.822449 5.715538 5.289213 5.867867 6.030190 7.396544 5.675260 6.897419 5.024389 3.498456 8.293459 6.773357 7.999032 6.819876 2.104919 1.084976 5.784927 5.633739 6.941758 4.713013 7.751807 4.180641 4.134475 4.104479 9.334787 6.826852 7.654999 2.435916 0.000000 6.839585 7.693517 2.487269 4.295237 4.301635 3.834861 4.472945 4.348985 5.737014 3.873484 5.245188 3.633535 2.797344 6.559741 4.979176 6.217432 5.226408 2.114579 1.084245 4.546937 4.524588 5.528974 2.883434 6.055540 3.059912 3.580819 3.539091 7.621056 5.078453 6.059881 3.077942 1.852049 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3934597 0.2063617 0.1899029 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= 6.95D-07 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.30440877757 -1647.30440878 1 1.641963829222e+03 -7.211200432460e+03 2.255081003247e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246137302 LenY= 4245848396 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 4.7502 261.01 0.0033 0.000 77 78 0.68951 -1647.12984324 2 Singlet-A 4.7683 260.02 0.0053 0.000 77 79 0.70217 3 Singlet-A 5.0591 245.07 0.0087 0.000 74 78 -0.21591 74 79 0.30743 75 78 0.17600 76 78 0.44073 76 79 0.32306 77 78 -0.13363 4 Singlet-A 5.4518 227.42 0.0544 0.000 73 79 0.16381 74 78 -0.11029 74 79 -0.11441 75 78 0.21197 75 79 -0.19631 76 78 -0.36500 76 79 0.44344 77 80 0.13264 5 Singlet-A 5.4862 225.99 0.0012 0.000 76 80 0.19943 77 80 0.65222 6 Singlet-A 5.5437 223.65 0.0192 0.000 73 78 -0.14460 73 79 -0.17702 75 78 0.44273 75 79 0.43268 76 78 -0.17966 76 79 -0.12832 7 Singlet-A 5.6299 220.22 0.0719 0.000 73 78 0.15127 74 78 -0.23650 74 79 -0.10989 75 78 -0.37015 75 79 0.43000 76 79 0.26048 8 Singlet-A 5.6809 218.25 0.0319 0.000 76 80 0.34875 77 80 -0.12860 77 81 0.44279 77 82 0.33648 9 Singlet-A 5.7137 216.99 0.0036 0.000 75 80 0.11744 76 80 0.51835 77 80 -0.17240 77 81 -0.29526 77 82 -0.23167 10 Singlet-A 5.8308 212.63 0.0024 0.000 77 81 -0.43264 77 82 0.55379 PT24070.200S Fri Nov 26 03:57:12 2021 GINC-DEPAZ06 PAULAPLA 26-Nov-2021 0 Electronic spectrum imazalil CONF74 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.3044088 RMSD=7.281e-09 PG=C01 [X(C14H14Cl2N2O1)] 0 0.62678691 -0.1985529872 -3.190488595 0 3.84053493 -2.6855023249 0.3774232545 0 -0.7564909698 2.1540125978 0.3431046946 0 -2.2759580708 -0.3862814713 0.2561750719 0 -2.8581074876 -0.9598559371 2.3218061412 0 -0.6607807854 1.2367070424 -0.7404208272 0 -1.9845138802 0.4528695102 -0.8976700161 0 0.5032020872 0.3024117295 -0.4819581287 0 1.1245471367 -0.4172497838 -1.5065602629 0 0.946421675 0.0668845869 0.823290937 0 -1.9591992253 -1.7228059735 0.3985626919 0 -2.8047269815 0.0239586321 1.4433351366 0 -1.3307802114 3.4121772948 0.0018558252 0 2.1477645727 -1.3292758763 -1.2651010908 0 1.9641125975 -0.8381958081 1.1021847473 0 2.5515550984 -1.5283379181 0.0489425159 0 -2.3291456512 -2.0590965662 1.6739018606 0 -1.5689180005 4.2330898612 1.2291661583 0 -1.3403923346 3.8494677131 2.4830373406 0 -0.4928450855 1.7836328074 -1.6745349619 0 -2.8055605377 1.1578765534 -1.0314893306 0 -1.9412092071 -0.1808431473 -1.7829940049 0 0.4780461598 0.6034474028 1.6373666957 0 -1.5122717211 -2.287661904 -0.4031224745 0 -3.1252157884 1.0418367226 1.602438257 0 -0.6603712302 3.9524333829 -0.6836997372 0 -2.2848991726 3.2802657802 -0.5295034423 0 2.613232843 -1.866526881 -2.0803165809 0 2.2863908211 -1.0067531126 2.1216502366 0 -2.2484442598 -3.0204754465 2.1581367898 0 -1.970049304 5.2235030609 1.0233697873 0 -1.547906702 4.5140852323 3.3151395265 0 -0.9396167648 2.8698190062 2.7180982786 Gaussian 16 26-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=n-Octanol) 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/octanol/CONF74/opt-b #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imazalil CONF74 octanol 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 1666.8935590813 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 -0.0392038734 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.407688 0.000000 4.464785 6.674933 0.000000 4.510062 6.535488 2.961323 0.000000 6.565780 7.185422 4.245966 2.221422 0.000000 3.117793 6.074137 1.422898 2.497217 4.362381 0.000000 3.535571 6.738430 2.437509 1.456184 3.622704 1.546415 0.000000 2.757241 4.561136 2.386625 2.956834 4.555526 1.514783 2.526694 0.000000 1.769522 4.008859 3.683878 3.830356 5.550887 2.551458 3.285440 1.397781 0.000000 4.035226 4.018746 2.736164 3.303137 4.215944 2.529185 3.420683 1.398425 2.386278 0.000000 4.678885 5.879128 4.059471 1.380908 2.255880 3.426644 2.532671 3.307604 3.852721 3.438898 0.000000 5.770366 7.255126 3.153238 1.362807 1.320020 3.291816 2.517344 3.837536 4.933127 3.802291 2.204008 0.000000 5.201971 8.004077 1.424513 3.922541 5.179727 2.394273 3.161332 3.642555 4.792542 4.129333 5.188481 3.966158 0.000000 2.701671 2.720792 4.811894 4.772090 6.169370 3.840245 4.515171 2.445466 1.391786 2.784577 4.448572 5.804657 6.015549 0.000000 4.541435 2.731077 4.114754 4.347201 4.975549 3.819749 4.610631 2.438187 2.772655 1.390197 4.082890 4.858140 5.489327 2.424650 0.000000 3.995870 1.763065 4.958771 4.965090 5.895212 4.311342 5.039561 2.798080 2.385468 2.391820 4.528461 5.748366 6.283585 1.389022 1.389498 0.000000 5.988443 6.335472 4.689835 2.193419 1.381271 4.413017 3.611333 4.271609 4.973831 3.996583 1.369833 2.149060 5.807522 5.404915 4.499947 5.171406 0.000000 6.632792 8.823523 2.401605 4.773385 5.461003 3.698959 4.357318 4.761498 6.030308 4.883537 6.026186 4.392024 1.495626 7.139679 6.181939 7.180897 6.353530 0.000000 7.241903 8.601247 2.791921 4.876040 5.045696 4.204649 4.835386 4.977112 6.340165 4.721463 5.981487 4.226083 2.519440 7.282525 5.899211 7.070563 6.045119 1.331008 0.000000 2.735096 6.554532 2.068226 3.408176 5.393694 1.095399 2.144651 2.146710 2.736431 3.355272 4.329323 4.261733 2.482857 4.102518 4.541013 4.817458 5.417619 3.948323 4.719260 0.000000 4.275768 7.805587 2.660917 2.079178 3.966377 2.165875 1.090440 3.461461 4.260571 4.325257 3.325614 2.722228 2.885247 5.547606 5.593447 6.089480 4.230252 4.012080 4.662969 2.480672 0.000000 2.928474 6.661027 3.372744 2.076649 4.277493 2.176213 1.089617 2.810939 3.087259 3.897756 2.671547 3.346163 4.058092 4.278647 4.899786 5.035540 3.953285 5.356726 5.899441 2.443090 1.761827 0.000000 4.896276 4.869392 2.367160 3.236015 3.747305 2.711424 3.537412 2.140746 3.368095 1.081663 3.589743 3.339170 3.719639 3.866225 2.138492 3.371504 3.869212 4.187003 3.815564 3.647487 4.267582 4.262250 0.000000 4.087708 5.424027 4.566895 2.152472 3.316561 3.641426 2.824553 3.282808 3.415967 3.618446 1.077732 3.228535 5.717090 3.880384 4.056125 4.158801 2.243559 6.722186 6.784086 4.385335 3.733521 2.554744 4.059985 0.000000 6.211943 7.994711 2.904086 2.138501 2.143738 3.405936 2.810449 4.249338 5.463999 4.258619 3.232980 1.078936 3.376445 6.453625 5.448490 6.422217 3.202284 3.570083 3.441488 4.268277 2.655790 3.789191 3.630000 4.208257 0.000000 5.017116 8.089891 2.073134 4.724186 6.163903 2.716319 3.747811 3.836308 4.791363 4.466575 5.921705 4.955346 1.100596 6.010001 5.746949 6.394692 6.669452 2.136184 3.240564 2.390296 3.540105 4.464635 4.230727 6.304225 4.446736 0.000000 5.259367 8.598479 2.089479 3.749792 5.141708 2.618851 2.867045 4.079630 5.123533 4.753662 5.098835 3.842636 1.100039 6.437196 6.138260 6.844601 5.776309 2.124481 3.208035 2.600474 2.242234 3.697112 4.415263 5.622699 3.203416 1.764845 0.000000 2.821451 2.866614 5.778646 5.617340 7.080699 4.705799 5.283704 3.422174 2.155408 3.866171 5.203137 6.733821 6.910528 1.081608 3.406925 2.156831 6.209537 8.102369 8.314322 4.809994 6.293677 4.865478 4.947824 4.473268 7.412898 6.821094 7.272289 0.000000 5.623726 2.876785 4.734215 4.967898 5.148604 4.680853 5.430232 3.416497 3.855036 2.152662 4.637542 5.238507 6.091338 3.404897 1.082398 2.153713 4.755111 6.566269 6.071823 5.470048 6.368350 5.813861 2.469289 4.737620 5.809629 6.414587 6.804692 4.301460 0.000000 6.696118 6.352859 5.682921 3.249183 2.155140 5.389426 4.633761 5.057988 5.619952 4.639049 2.205382 3.176314 6.846216 5.822831 4.860351 5.451162 1.079465 7.344314 6.937308 6.391475 5.286087 4.867280 4.564840 2.763877 4.192840 7.695419 6.850115 6.552251 4.961969 0.000000 7.341584 9.835268 3.370053 5.670260 6.380322 4.551888 5.142912 5.709652 6.913405 5.927609 6.974361 5.282833 2.175559 8.070465 7.226897 8.184239 7.320410 1.088199 2.101207 4.614491 4.631398 6.089620 5.264511 7.659115 4.376764 2.498992 2.507333 8.994880 7.624932 8.326367 0.000000 8.322346 9.460420 3.876761 5.822449 5.715538 5.289213 5.867867 6.030190 7.396544 5.675260 6.897419 5.024389 3.498456 8.293459 6.773357 7.999032 6.819876 2.104919 1.084976 5.784927 5.633739 6.941758 4.713013 7.751807 4.180641 4.134475 4.104479 9.334787 6.826852 7.654999 2.435916 0.000000 6.839585 7.693517 2.487269 4.295237 4.301635 3.834861 4.472945 4.348985 5.737014 3.873484 5.245188 3.633535 2.797344 6.559741 4.979176 6.217432 5.226408 2.114579 1.084245 4.546937 4.524588 5.528974 2.883434 6.055540 3.059912 3.580819 3.539091 7.621056 5.078453 6.059881 3.077942 1.852049 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3934597 0.2063617 0.1899029 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= 1.04D-06 NBF= 883 NBsUse= 880 1.00D-06 EigRej= 7.72D-07 NBFU= 880 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 991 991 991 991 991 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.30854487834 -1647.36464253959 -0.056097661249 -1647.36457040352 0.000072136065 -1647.36498724821 -0.000416844686 -1647.36502042333 -0.000033175126 -1647.36502362426 -0.000003200932 -1647.36502398751 -0.000000363245 -1647.36502400626 -0.000000018752 -1647.36502400964 -0.000000003377 -1647.36502401007 -0.000000000433 -1647.36502401010 -0.000000000032 -1647.36502401019 -0.000000000087 -1647.36502401 12 1.641703565148e+03 -7.211296324630e+03 2.255376544258e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244711786 LenY= 4243716780 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. PT26421.300S Fri Nov 26 04:15:37 2021 GINC-DEPAZ06 PAULAPLA 26-Nov-2021 0 Single Point imazalil CONF74octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.365024 RMSD=4.280e-09 Dipole=-0.122298,1.4684279,-2.0059925 Quadrupole=-6.4044704,9.3382426,-2.9337722,-7.0491784,11.480193,1.0964033 PG=C01 [X(C14H14Cl2N2O1)] 0 0.62678691 -0.1985529872 -3.190488595 0 3.84053493 -2.6855023249 0.3774232545 0 -0.7564909698 2.1540125978 0.3431046946 0 -2.2759580708 -0.3862814713 0.2561750719 0 -2.8581074876 -0.9598559371 2.3218061412 0 -0.6607807854 1.2367070424 -0.7404208272 0 -1.9845138802 0.4528695102 -0.8976700161 0 0.5032020872 0.3024117295 -0.4819581287 0 1.1245471367 -0.4172497838 -1.5065602629 0 0.946421675 0.0668845869 0.823290937 0 -1.9591992253 -1.7228059735 0.3985626919 0 -2.8047269815 0.0239586321 1.4433351366 0 -1.3307802114 3.4121772948 0.0018558252 0 2.1477645727 -1.3292758763 -1.2651010908 0 1.9641125975 -0.8381958081 1.1021847473 0 2.5515550984 -1.5283379181 0.0489425159 0 -2.3291456512 -2.0590965662 1.6739018606 0 -1.5689180005 4.2330898612 1.2291661583 0 -1.3403923346 3.8494677131 2.4830373406 0 -0.4928450855 1.7836328074 -1.6745349619 0 -2.8055605377 1.1578765534 -1.0314893306 0 -1.9412092071 -0.1808431473 -1.7829940049 0 0.4780461598 0.6034474028 1.6373666957 0 -1.5122717211 -2.287661904 -0.4031224745 0 -3.1252157884 1.0418367226 1.602438257 0 -0.6603712302 3.9524333829 -0.6836997372 0 -2.2848991726 3.2802657802 -0.5295034423 0 2.613232843 -1.866526881 -2.0803165809 0 2.2863908211 -1.0067531126 2.1216502366 0 -2.2484442598 -3.0204754465 2.1581367898 0 -1.970049304 5.2235030609 1.0233697873 0 -1.547906702 4.5140852323 3.3151395265 0 -0.9396167648 2.8698190062 2.7180982786