Gaussian 16 GINC-BELVIS23 PAULAPLA Optimization imazalil CONF5 water EM64L-G16RevC.01 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 77 77 518 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C14H14Cl2N2O)] C1[X(C14H14Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 283.06859999999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4563,.5618,-2.8281;3.7566,-2.3616,.1988;-1.3672,1.8781,.9554;-2.4832,-.7791,.3458;-2.8599,-1.8552,2.2343;-1.0953,1.1914,-.2395;-2.3121,.3259,-.5665;.1525,.3431,-.1376;.9025,-.0135,-1.2528;.5519,-.1778,1.0898;-1.9936,-2.0457,.1769;-2.9735,-.7146,1.6038;-.4852,2.9584,1.2298;2.0119,-.8404,-1.1681;1.6533,-1.0063,1.21;2.376,-1.3288,.0739;-2.2429,-2.6951,1.348;-.5861,4.0543,.2165;.4471,4.4963,-.4888;-.9908,1.9,-1.0696;-3.2085,.9456,-.5585;-2.2125,-.0741,-1.5737;-.012,.0668,1.9804;-1.5311,-2.3667,-.7418;-3.427,.1797,2.0013;-.7813,3.329,2.213;.553,2.6167,1.3127;2.5768,-1.0951,-2.0537;1.9391,-1.3944,2.1773;-2.0149,-3.7198,1.596;-1.5678,4.4982,.0783;.3451,5.3068,-1.1991;1.4367,4.0669,-.3806; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2886153/Gau-8185.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2886153/" chk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/water/CONF5/opt-b3lyp-p #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization imazalil CONF5 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7354 1.7287 1.4047 1.4214 1.4432 1.3684 1.3517 1.3082 1.3681 1.5286 1.5123 1.0964 1.0898 1.0883 1.3904 1.3919 1.3863 1.3834 1.0821 1.362 1.0775 1.0786 1.4961 1.0916 1.0961 1.3833 1.0809 1.3846 1.0808 1.0787 1.3268 1.0862 1.0825 1.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 114.5597 126.0348 126.5002 106.7879 105.2013 107.7371 112.1259 110.2771 110.7081 106.2493 109.5657 113.1205 109.4605 108.3318 109.3435 109.4696 106.9234 122.3365 120.4035 117.1623 120.2854 117.3245 122.3864 121.9492 119.4476 118.6031 105.6461 122.3137 132.0373 112.0494 122.3484 125.5766 112.5884 105.2843 111.4329 110.0674 110.0876 107.1347 118.4313 120.5794 120.9893 118.9304 120.2255 120.8439 119.0782 119.7841 121.1375 110.295 121.9753 127.7291 123.4741 116.5185 120.0053 121.6518 121.7223 116.6255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -165.5721 72.3674 -50.0179 64.2607 -175.8087 -59.9987 -92.6728 145.1295 28.8782 76.6317 -45.566 -161.8174 172.2783 -8.2817 1.2432 -179.3168 -172.4913 9.2539 -1.5103 -179.7651 1.0995 179.2867 -0.2683 179.9893 -69.5502 52.7129 169.5413 53.3834 175.6465 -67.525 172.2712 -65.4657 51.3628 -155.2086 28.4883 84.4412 -91.8619 -32.42 151.2768 2.2576 -177.0312 178.6741 -0.6147 177.0589 -2.8362 0.5693 -179.3258 -179.0259 0.9857 0.2828 -179.7056 -0.1972 179.9403 179.6987 -0.1638 -0.6217 179.102 -179.9845 -0.2607 -123.2219 57.2995 119.6527 -59.8259 1.7759 -177.7026 179.9891 0.119 -0.0225 -179.8926 179.9707 -0.1602 -0.1677 179.7015 -178.6045 1.1765 0.8567 -179.3623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1696.5299944430 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= 1.10D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 5.73D-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) 0.00114 0.00200 0.00416 0.00886 0.00966 0.01514 0.01759 0.01773 0.01837 0.02220 0.02262 0.02269 0.02285 0.02290 0.02296 0.02302 0.02305 0.02317 0.02456 0.02524 0.03012 0.03133 0.04587 0.04969 0.05391 0.05411 0.05892 0.06349 0.06541 0.06973 0.07941 0.09527 0.11208 0.13036 0.14100 0.15265 0.15809 0.15926 0.15974 0.15995 0.16001 0.16005 0.16012 0.16048 0.18594 0.19478 0.20852 0.21206 0.21912 0.22436 0.23193 0.24081 0.24143 0.24771 0.24918 0.25021 0.26246 0.27861 0.29496 0.31326 0.31830 0.32108 0.32925 0.34233 0.34417 0.34632 0.34865 0.35049 0.35266 0.35473 0.35586 0.35726 0.35890 0.35907 0.36041 0.36178 0.36206 0.36355 0.38229 0.40331 0.43420 0.43866 0.44618 0.45775 0.47269 0.48061 0.48292 0.50234 0.51011 0.51768 0.54757 0.60539 0.61803 -2.04595303e-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 3.34163 3.33204 2.69485 2.73258 2.75763 2.60997 2.57223 2.49836 2.61508 2.90313 2.87410 2.06733 2.06023 2.05852 2.63893 2.64217 2.63069 2.62608 2.04594 2.58610 2.03634 2.03740 2.83512 2.06425 2.06937 2.62454 2.04377 2.62700 2.04479 2.03848 2.51622 2.05600 2.05069 2.05365 1.99885 2.19863 2.20785 1.86479 1.83512 1.86982 1.95680 1.91130 1.94628 1.86237 1.91435 1.97505 1.90243 1.88382 1.89574 1.91166 1.89364 2.13880 2.09728 2.04521 2.10217 2.04263 2.13832 2.12944 2.06942 2.08432 1.84712 2.12201 2.31405 1.95374 2.12865 2.20065 1.95704 1.82051 1.92549 1.93157 1.93454 1.89060 2.06022 2.10836 2.11460 2.06971 2.10625 2.10721 2.07404 2.08571 2.12344 1.92369 2.12641 2.23308 2.15831 2.02252 2.10234 2.12447 2.11646 2.04223 -2.87580 1.26673 -0.86234 1.20506 -2.98721 -0.96033 -1.63019 2.54168 0.48822 1.32404 -0.78727 -2.84073 3.00594 -0.13509 0.02144 -3.11960 -3.00768 0.15088 -0.02425 3.13432 0.01628 3.14006 -0.00202 -3.14082 -1.22480 0.89029 2.95573 0.92238 3.03747 -1.18027 3.01253 -1.15557 0.90988 -2.73470 0.47499 1.45178 -1.62171 -0.60737 2.60232 0.04510 -3.08426 3.12051 -0.00885 3.08516 -0.05247 0.00810 -3.12953 -3.12411 0.01420 0.00564 -3.13924 -0.00423 -3.13960 3.13337 -0.00200 -0.01228 3.12631 3.12867 -0.01593 -2.10113 1.03478 2.15726 -0.99002 0.05921 -3.08807 3.13888 -0.00139 0.00057 -3.13969 -3.13953 0.00073 -0.00416 3.13610 -3.12619 0.00730 0.02134 -3.12835 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00006 0.00007 0.00006 0.00010 0.00010 0.00010 -0.00004 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00007 -0.00006 -0.00007 -0.00006 -0.00006 -0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00008 -0.00007 -0.00007 -0.00006 -0.00008 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 3.34163 3.33203 2.69484 2.73259 2.75763 2.60997 2.57223 2.49836 2.61508 2.90313 2.87410 2.06733 2.06023 2.05852 2.63893 2.64217 2.63069 2.62608 2.04594 2.58610 2.03634 2.03740 2.83511 2.06424 2.06936 2.62454 2.04377 2.62700 2.04479 2.03848 2.51622 2.05600 2.05069 2.05365 1.99884 2.19862 2.20786 1.86479 1.83512 1.86983 1.95680 1.91131 1.94627 1.86237 1.91435 1.97505 1.90242 1.88382 1.89574 1.91166 1.89365 2.13880 2.09727 2.04521 2.10217 2.04263 2.13832 2.12944 2.06942 2.08432 1.84712 2.12201 2.31406 1.95374 2.12865 2.20066 1.95702 1.82051 1.92549 1.93157 1.93455 1.89061 2.06023 2.10836 2.11460 2.06971 2.10625 2.10721 2.07404 2.08571 2.12344 1.92369 2.12641 2.23308 2.15832 2.02251 2.10234 2.12447 2.11646 2.04223 -2.87574 1.26680 -0.86227 1.20517 -2.98711 -0.96022 -1.63023 2.54165 0.48818 1.32399 -0.78731 -2.84078 3.00594 -0.13509 0.02144 -3.11959 -3.00768 0.15088 -0.02425 3.13431 0.01628 3.14006 -0.00202 -3.14082 -1.22479 0.89029 2.95574 0.92238 3.03747 -1.18027 3.01252 -1.15558 0.90987 -2.73477 0.47493 1.45171 -1.62177 -0.60744 2.60226 0.04511 -3.08425 3.12051 -0.00885 3.08515 -0.05248 0.00809 -3.12954 -3.12411 0.01420 0.00564 -3.13924 -0.00423 -3.13960 3.13337 -0.00200 -0.01228 3.12630 3.12865 -0.01595 -2.10120 1.03471 2.15720 -0.99008 0.05913 -3.08815 3.13888 -0.00139 0.00058 -3.13969 -3.13953 0.00073 -0.00416 3.13609 -3.12619 0.00731 0.02134 -3.12835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000602 0.000128 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.299219e-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 1.7683 1.7632 1.4261 1.446 1.4593 1.3811 1.3612 1.3221 1.3838 1.5363 1.5209 1.094 1.0902 1.0893 1.3965 1.3982 1.3921 1.3897 1.0827 1.3685 1.0776 1.0781 1.5003 1.0924 1.0951 1.3888 1.0815 1.3901 1.0821 1.0787 1.3315 1.088 1.0852 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.5258 125.972 126.5007 106.8445 105.1448 107.133 112.1166 109.5095 111.5137 106.7059 109.684 113.1623 109.001 107.9349 108.6181 109.5301 108.4979 122.5443 120.165 117.1818 120.4455 117.0342 122.5167 122.0077 118.569 119.4229 105.8321 121.5824 132.5856 111.9413 121.9625 126.0881 112.1301 104.3074 110.3225 110.6707 110.8407 108.3236 118.0421 120.8001 121.1575 118.5857 120.6791 120.7342 118.8336 119.5021 121.6642 110.2195 121.8341 127.9462 123.6622 115.8816 120.4554 121.7232 121.2643 117.011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -164.7713 72.5782 -49.4082 69.045 -171.1544 -55.0227 -93.4031 145.6277 27.9729 75.8621 -45.1072 -162.762 172.2278 -7.7403 1.2282 -178.7399 -172.3274 8.645 -1.3893 179.5831 0.933 179.9121 -0.1159 -179.956 -70.176 51.0096 169.351 52.8484 174.034 -67.6246 172.6051 -66.2093 52.1321 -156.6868 27.2149 83.1809 -92.9173 -34.8 149.1017 2.5839 -176.715 178.7919 -0.507 176.7668 -3.0061 0.4639 -179.309 -178.9986 0.8136 0.3229 -179.8649 -0.2424 -179.8859 179.5287 -0.1148 -0.7036 179.1241 179.2595 -0.9128 -120.3856 59.2885 123.6021 -56.7237 3.3927 -176.9331 179.8443 -0.0797 0.0329 -179.8912 -179.8817 0.0418 -0.2384 179.6851 -179.1176 0.4185 1.2225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0404272697 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4563,.5619,-2.8281;3.7566,-2.3616,.1988;-1.3672,1.8781,.9554;-2.4832,-.7791,.3458;-2.8599,-1.8552,2.2343;-1.0953,1.1914,-.2395;-2.312,.3259,-.5665;.1525,.3431,-.1376;.9025,-.0135,-1.2528;.5519,-.1778,1.0898;-1.9936,-2.0457,.1769;-2.9735,-.7146,1.6038;-.4852,2.9584,1.2298;2.0119,-.8404,-1.1681;1.6533,-1.0063,1.21;2.376,-1.3288,.0739;-2.2429,-2.6951,1.348;-.5861,4.0543,.2165;.4472,4.4963,-.4888;-.9908,1.9,-1.0697;-3.2084,.9456,-.5585;-2.2125,-.074,-1.5737;-.012,.0668,1.9804;-1.531,-2.3667,-.7418;-3.427,.1797,2.0013;-.7813,3.329,2.213;.553,2.6167,1.3127;2.5768,-1.0951,-2.0537;1.9391,-1.3944,2.1773;-2.0149,-3.7198,1.596;-1.5678,4.4982,.0783;.3451,5.3068,-1.1991;1.4367,4.0669,-.3806; 0.000000 5.347931 0.000000 4.401373 6.693341 0.000000 4.529035 6.438975 2.945763 0.000000 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3.226686 3.611243 4.396980 5.320543 3.274199 6.491358 4.101500 0.000000 4.636034 6.079774 2.095238 4.690711 5.772954 2.656769 4.118171 2.718310 3.688618 2.811056 5.496831 4.902454 1.095061 4.511581 3.809667 4.537316 6.086913 2.149183 2.630054 2.867060 4.490704 4.808846 2.697670 5.827069 4.729957 1.773279 0.000000 2.824575 2.866434 5.827658 5.629185 6.972914 4.714127 5.332958 3.421817 2.156266 3.865896 5.193766 6.669964 6.116066 1.081518 3.408701 2.157058 6.119740 6.633460 6.385894 4.799900 6.349685 4.954562 4.948536 4.523196 7.355184 7.027081 5.419058 0.000000 5.622922 2.875721 4.828112 4.883239 4.869595 4.683332 5.392559 3.417025 3.855466 2.153244 4.558248 5.025170 5.091886 3.406162 1.082054 2.154259 4.550020 6.395499 6.767378 5.489995 6.310014 5.806049 2.473652 4.753854 5.590661 5.390442 4.366291 4.302446 0.000000 6.651428 6.154326 5.725561 3.248242 2.157175 5.363931 4.630033 4.971004 5.533643 4.491953 2.202719 3.176380 6.946215 5.696352 4.667186 5.276171 1.078719 8.117068 8.930870 6.345134 5.304004 4.856665 4.419195 2.761648 4.191657 7.216829 6.938496 6.432996 4.738659 0.000000 5.553697 8.854324 2.786247 5.419606 6.852650 3.465261 4.364732 4.627670 5.500925 5.297760 6.651051 5.614750 2.204445 6.733703 6.561968 7.171347 7.403498 1.087987 2.103629 3.052550 3.993410 5.021228 5.055830 7.024395 5.031025 2.545241 3.098139 7.496499 7.228425 8.442086 0.000000 5.222175 8.770875 4.402902 6.919119 8.611273 4.509531 5.685094 5.200502 5.538566 6.057034 7.921473 7.435414 3.491355 6.595748 7.040968 7.260597 8.872566 2.114268 1.085181 3.693998 5.602212 5.994827 6.186512 8.006085 7.083768 4.139245 3.713023 7.092270 7.820781 9.843099 2.453722 0.000000 4.434593 7.068178 3.793061 6.289644 7.832827 3.812802 5.259991 4.000900 4.292201 4.665261 7.094309 6.820770 2.745826 5.139478 5.456776 5.648359 7.975349 2.110914 1.086747 3.242669 5.510113 5.603836 4.918569 7.148696 6.644511 3.533068 2.418499 5.690952 6.198333 8.850685 3.077759 1.851982 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2622,-1.8035,2.3553;4.4407,-.6006,-.8608;-2.2895,-.0702,-.8761;-1.2111,2.1862,.7256;-.8592,3.9268,-.613;-1.5151,-.2602,.3062;-1.7875,.9415,1.2237;-.0319,-.4049,.0022;.8529,-1.0512,.868;.5121,.1886,-1.1409;.0276,2.6975,1.0601;-1.6904,2.9493,-.2945;-2.4307,-1.2519,-1.6975;2.221,-1.1253,.6215;1.8722,.1368,-1.4214;2.7105,-.523,-.5302;.2233,3.7716,.235;-3.2858,-2.2964,-1.0428;-2.8595,-3.5242,-.7535;-1.8707,-1.1482,.8371;-2.866,1.0651,1.3243;-1.3682,.7488,2.2104;-.1521,.7055,-1.8219;.6309,2.2536,1.8348;-2.6481,2.7561,-.7505;-2.8999,-.8887,-2.6146;-1.4461,-1.658,-1.9521;2.8809,-1.635,1.3102;2.2705,.6053,-2.3118;1.0709,4.438,.2034;-4.3029,-1.9947,-.8017;-3.5099,-4.2601,-.2919;-1.8426,-3.8355,-.9773; 0.3260084 0.2640450 0.1931854 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 534 534 534 534 534 MxSgAt= 33 MxSgA2= 33. 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= 1.20D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.38D-07 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 534 534 534 534 534 MxSgAt= 33 MxSgA2= 33. 1 -6.92552861e-01 -2.14476594e+00 8.14243146e-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 -0.002993226 0.004458332 -0.013923797 0.012288269 -0.009218606 0.001225665 -0.009450765 -0.000921504 0.008622814 -0.001813792 0.002790254 -0.003124961 -0.003259100 -0.006033123 0.014703324 0.001242093 -0.003507215 -0.011220531 -0.003836706 0.004764472 -0.007557109 0.000569533 0.001411226 0.000904735 0.001666372 -0.002049396 0.005394876 -0.001387664 0.000862912 0.004804325 0.004464989 -0.007801235 -0.007578565 -0.007305877 0.015135400 0.003865185 0.007436950 0.008619383 0.004902805 0.002919067 -0.001140960 -0.004224601 0.000532189 -0.001061687 0.005312677 -0.006236087 0.004443281 -0.000762694 0.004382809 -0.013887020 -0.000714059 -0.001504508 0.001689093 0.000675232 0.002754290 0.001899088 -0.002932307 -0.000082986 -0.000042975 0.001859867 -0.000143894 0.001236720 0.001884741 0.001226975 -0.001158682 -0.000652455 -0.001354332 0.001082726 -0.000462140 0.000225532 0.000993558 -0.000183389 0.000637886 0.000590620 -0.000949577 -0.001510318 -0.000321766 0.000976177 -0.000053444 -0.001709153 -0.000800161 0.000345887 -0.000250114 -0.000499785 0.000653134 -0.000737305 0.000740827 0.000113939 -0.000290196 -0.000007359 -0.001691124 -0.000265067 0.000352019 -0.000254657 0.001604299 -0.001226772 0.001418562 -0.001185360 0.000594995 0.015135400 0.004702709 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1647.29880734531 -1647.29890139014 -0.000094044830 -1647.29890223224 -0.000000842098 -1647.29890251533 -0.000000283093 -1647.29890254609 -0.000000030751 -1647.29890255245 -0.000000006364 -1647.29890255256 -0.000000000114 -1647.29890255270 -0.000000000138 -1647.29890255272 -0.000000000015 -1647.29890255267 0.000000000048 -1647.29890255 10 1.641972024248e+03 -7.238172575946e+03 2.268566259731e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT95503.400S 2021-11-22T21:01:43.000 Mulliken charges: 1 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 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.304120 0.362580 -0.127258 0.185718 -0.295752 0.076846 -1.012835 0.850273 -0.315468 -0.589868 -0.051061 -0.066614 -0.382179 -0.327003 -0.972315 0.422841 -0.349887 0.144638 -0.443658 0.208416 0.223059 0.223245 0.190376 0.180074 0.176380 0.185642 0.173725 0.198521 0.184393 0.160698 0.158611 0.164007 0.159734 -0.00000 -101.56500 -101.56340 -19.14006 -14.37305 -14.30205 -10.25307 -10.25021 -10.24122 -10.22231 -10.21947 -10.21859 -10.20397 -10.20063 -10.19589 -10.19293 -10.19168 -10.18376 -10.17596 -10.16865 -9.47980 -9.47797 -7.24424 -7.24248 -7.23472 -7.23431 -7.23288 -7.23249 -1.04906 -1.02223 -0.91707 -0.89216 -0.88189 -0.83752 -0.80063 -0.77816 -0.75993 -0.75062 -0.73129 -0.68758 -0.64869 -0.62669 -0.60271 -0.59885 -0.57434 -0.56472 -0.54186 -0.52339 -0.51077 -0.49488 -0.48863 -0.46853 -0.46038 -0.45650 -0.44493 -0.44413 -0.43601 -0.43221 -0.42106 -0.41480 -0.41099 -0.40411 -0.38837 -0.38140 -0.37778 -0.36955 -0.36030 -0.33393 -0.33170 -0.32851 -0.32457 -0.28884 -0.28402 -0.27993 -0.27590 -0.26910 -0.25663 -0.23617 -0.03594 -0.03489 -0.01363 -0.00947 0.00200 0.00605 0.01376 0.01988 0.02217 0.02829 0.03323 0.03618 0.03951 0.04166 0.04274 0.05149 0.05410 0.05709 0.06120 0.06655 0.07006 0.07166 0.07794 0.08101 0.08809 0.09050 0.09333 0.09776 0.10170 0.10344 0.10809 0.11110 0.11470 0.11595 0.11865 0.12421 0.12590 0.13020 0.13495 0.14061 0.14342 0.14801 0.15031 0.15263 0.15734 0.15937 0.16308 0.16460 0.17144 0.17293 0.17522 0.17848 0.17979 0.18573 0.19288 0.19475 0.19768 0.20207 0.20353 0.20649 0.21074 0.21412 0.21685 0.21865 0.22301 0.22561 0.22920 0.23041 0.23350 0.23673 0.23962 0.24184 0.24482 0.24860 0.25092 0.25454 0.25474 0.25696 0.25992 0.26066 0.26654 0.27303 0.27618 0.28082 0.28397 0.28935 0.29221 0.29465 0.30290 0.30373 0.30643 0.31629 0.31879 0.32183 0.32798 0.33592 0.33846 0.34410 0.34651 0.34937 0.35398 0.36954 0.37763 0.38128 0.39516 0.40459 0.41255 0.42115 0.42913 0.43776 0.44433 0.45314 0.46017 0.46513 0.47141 0.47580 0.48135 0.48987 0.49900 0.51059 0.51316 0.52131 0.52514 0.54277 0.54966 0.55524 0.56905 0.57832 0.58476 0.58996 0.59401 0.60459 0.60998 0.61165 0.61832 0.62279 0.62975 0.63601 0.64331 0.64713 0.65087 0.65637 0.66550 0.67362 0.67746 0.67981 0.68359 0.69206 0.69740 0.70464 0.70570 0.71192 0.71733 0.72335 0.72786 0.72942 0.73633 0.74616 0.74734 0.75787 0.76280 0.76561 0.77271 0.77836 0.79179 0.79865 0.81157 0.81331 0.82233 0.83903 0.85417 0.85824 0.86251 0.86613 0.87028 0.87263 0.87765 0.88757 0.89338 0.90028 0.90494 0.91203 0.91638 0.92220 0.93319 0.93710 0.94519 0.95334 0.96101 0.96966 0.97774 0.98212 0.99631 1.00061 1.00244 1.01794 1.03069 1.03906 1.04154 1.05546 1.06855 1.08160 1.09087 1.09865 1.11135 1.13064 1.14968 1.15150 1.17382 1.17834 1.19601 1.20617 1.21772 1.22047 1.23922 1.24042 1.25605 1.25915 1.28747 1.29844 1.32191 1.32702 1.34561 1.34852 1.36341 1.38989 1.40827 1.43042 1.44078 1.46821 1.47921 1.48193 1.49939 1.51345 1.52188 1.53471 1.54831 1.55731 1.56804 1.57833 1.58355 1.58616 1.60715 1.61027 1.62090 1.62344 1.64314 1.64822 1.65826 1.66020 1.67366 1.68630 1.69742 1.70032 1.71153 1.72168 1.73557 1.73867 1.74820 1.75790 1.77122 1.77832 1.77919 1.80078 1.80772 1.81935 1.82838 1.83964 1.84797 1.85640 1.87533 1.87745 1.88218 1.89944 1.90906 1.91758 1.93657 1.94720 1.96135 1.97473 1.98688 1.99370 2.01245 2.01831 2.03253 2.06274 2.06590 2.07427 2.08723 2.09703 2.10502 2.12445 2.14499 2.15889 2.17938 2.18790 2.21259 2.22871 2.23309 2.25133 2.25889 2.26587 2.27432 2.28529 2.28880 2.29847 2.32946 2.33994 2.34208 2.35198 2.38576 2.40782 2.43144 2.44533 2.45258 2.47403 2.49022 2.50323 2.52191 2.52530 2.54400 2.55182 2.56275 2.57492 2.58520 2.59377 2.60467 2.61024 2.63064 2.64762 2.65143 2.67322 2.68841 2.69744 2.70839 2.72671 2.73089 2.74760 2.75338 2.75979 2.76323 2.77636 2.78487 2.79348 2.80729 2.81744 2.82363 2.84372 2.86386 2.87129 2.87570 2.88172 2.90082 2.91222 2.93545 2.94363 2.94980 2.95180 2.97151 2.98544 2.99235 3.01367 3.05852 3.06430 3.09962 3.11104 3.13910 3.15402 3.16182 3.19426 3.19767 3.23616 3.25507 3.26808 3.29452 3.35224 3.37762 3.39833 3.42309 3.49693 3.55116 3.57640 3.59242 3.63031 3.64156 3.66411 3.74209 3.78082 3.80582 3.83482 3.84328 3.85526 3.87016 3.95074 3.96657 3.98591 4.03846 4.04683 4.09629 4.11850 4.16839 4.22078 4.30157 4.37097 4.50465 4.76847 4.83140 4.99495 5.18408 5.26825 5.43228 5.68791 9.77432 9.82292 23.51334 23.76369 23.80370 23.83926 23.88370 23.89312 23.91704 23.95469 23.97286 24.05107 24.07178 24.15928 24.17344 24.27340 25.83944 25.94667 26.11033 26.30401 26.60413 26.76595 35.52043 35.67492 49.96657 215.76659 215.82511 1-A. Mulliken charges: 1 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 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.311522 0.372107 -0.140614 0.191012 -0.303287 0.067216 -1.019660 0.887438 -0.319210 -0.607814 -0.059300 -0.068219 -0.369749 -0.347793 -0.989007 0.422457 -0.340848 0.122600 -0.429791 0.214404 0.223451 0.223779 0.194011 0.181319 0.180739 0.186903 0.177271 0.201925 0.187883 0.164699 0.158553 0.165266 0.160737 -0.00000 -8.44386175e-01 -2.16436282e+00 7.86296501e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1462 -5.5013 1.9986 6.2341 -123.7010 -150.8559 -122.5904 9.2746 -0.7269 7.7674 8.6814 -18.4735 9.7921 9.2746 -0.7269 7.7674 -58.1910 -147.1565 1.3010 27.8922 -4.8771 16.8136 0.4198 -3.3430 32.6205 -8.0292 -3816.7053 -3704.2129 -1166.3415 6.3642 17.8208 209.0324 93.4460 -16.5059 -15.4447 -1133.8318 -819.9011 -798.4944 -35.6357 -32.5130 -1.7270 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1647.2989026 4.703E-9 4.123E-6 -4.6574979,5.5367788,-0.8792809,-6.5661702,10.4104995,6.6921142 C01 [X(C14H14Cl2N2O1)] 0.4764523 1.8536346 -1.5338672 0.000004263 -0.000006916 0.000002084 0.000000577 0.000002837 0.000011932 -0.000003229 -0.000003002 -0.000007232 0.000000460 -0.000000676 0.000001144 -0.000000999 0.000001192 0.000002106 -0.000001781 0.000002951 0.000001324 -0.000000037 -0.000004201 -0.000003524 0.000002234 -0.000002151 0.000000673 0.000003695 -0.000003683 0.000002526 -0.000000636 0.000002523 0.000002480 -0.000000504 -0.000001316 0.000004513 -0.000001009 0.000003847 -0.000001180 0.000001342 0.000005021 -0.000003702 0.000000447 -0.000000768 0.000007935 -0.000001417 0.000003900 0.000006425 0.000002081 0.000000367 0.000007667 0.000000802 0.000002574 0.000004295 -0.000001424 0.000000250 -0.000009050 -0.000001138 -0.000001131 -0.000007573 0.000001210 -0.000003639 -0.000004084 0.000000923 -0.000003413 -0.000004589 0.000003840 -0.000005058 -0.000000785 -0.000001899 0.000004478 0.000001398 0.000003117 -0.000002713 0.000005294 -0.000001833 0.000002802 -0.000003462 -0.000004434 0.000004629 -0.000007525 -0.000003076 0.000002395 -0.000004271 0.000003920 -0.000003724 0.000007618 -0.000001846 0.000005581 0.000007367 0.000000121 0.000002061 0.000007443 -0.000002133 -0.000001032 -0.000010940 -0.000000691 -0.000003129 -0.000010270 -0.000000948 -0.000000857 -0.000006036 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4893,.4844,-2.8721;3.7865,-2.4462,.2568;-1.3423,1.8883,.953;-2.4933,-.7776,.3303;-2.878,-1.8667,2.2306;-1.0604,1.1862,-.2558;-2.2992,.3403,-.5873;.1881,.3253,-.1401;.9349,-.0683,-1.2526;.5854,-.1725,1.1045;-2.0348,-2.0674,.146;-2.972,-.7072,1.6025;-.4428,2.9851,1.2338;2.0386,-.9108,-1.1529;1.6808,-1.0161,1.2449;2.3944,-1.3745,.107;-2.2878,-2.7247,1.3193;-.6229,4.1238,.2738;.3453,4.5832,-.5164;-.94,1.9018,-1.0744;-3.1789,.9835,-.5542;-2.2049,-.0646,-1.5942;.0153,.1091,1.9808;-1.5841,-2.379,-.7819;-3.3866,.2022,2.0068;-.701,3.2927,2.2497;.595,2.6355,1.2333;2.5987,-1.1963,-2.033;1.9682,-1.3904,2.2186;-2.084,-3.7566,1.5588;-1.615,4.5697,.2466;.1841,5.4188,-1.1898;1.3375,4.1398,-.5089; Gaussian 16 GINC-BELVIS23 PAULAPLA Optimization imazalil CONF5 water EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4893,.4844,-2.8721;3.7865,-2.4462,.2568;-1.3423,1.8883,.953;-2.4933,-.7776,.3303;-2.878,-1.8667,2.2306;-1.0604,1.1862,-.2558;-2.2992,.3403,-.5873;.1881,.3253,-.1401;.9349,-.0683,-1.2526;.5854,-.1725,1.1045;-2.0347,-2.0674,.146;-2.972,-.7072,1.6025;-.4428,2.9851,1.2338;2.0386,-.9108,-1.1529;1.6808,-1.0161,1.2449;2.3944,-1.3745,.107;-2.2878,-2.7247,1.3193;-.6229,4.1238,.2738;.3453,4.5832,-.5164;-.94,1.9018,-1.0744;-3.1789,.9835,-.5542;-2.2049,-.0646,-1.5942;.0153,.1091,1.9808;-1.5841,-2.379,-.7819;-3.3866,.2022,2.0068;-.701,3.2927,2.2497;.595,2.6355,1.2333;2.5987,-1.1963,-2.033;1.9682,-1.3904,2.2186;-2.084,-3.7566,1.5588;-1.615,4.5697,.2466;.1841,5.4188,-1.1898;1.3375,4.1398,-.5089; Optimization imazalil CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imazalil/water/CONF5/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 1.7683 1.7632 1.4261 1.446 1.4593 1.3811 1.3612 1.3221 1.3838 1.5363 1.5209 1.094 1.0902 1.0893 1.3965 1.3982 1.3921 1.3897 1.0827 1.3685 1.0776 1.0781 1.5003 1.0924 1.0951 1.3888 1.0815 1.3901 1.0821 1.0787 1.3315 1.088 1.0852 1.0867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -164.7713 72.5782 -49.4082 69.045 -171.1544 -55.0227 -93.4031 145.6277 27.9729 75.8621 -45.1072 -162.762 172.2278 -7.7403 1.2282 -178.7399 -172.3274 8.645 -1.3893 179.5831 0.933 179.9121 -0.1159 -179.956 -70.176 51.0096 169.351 52.8484 174.034 -67.6246 172.6051 -66.2093 52.1321 -156.6868 27.2149 83.1809 -92.9173 -34.8 149.1017 2.5839 -176.715 178.7919 -0.507 176.7668 -3.0061 0.4639 -179.309 -178.9986 0.8136 0.3229 -179.8649 -0.2424 -179.8859 179.5287 -0.1148 -0.7036 179.1241 179.2595 -0.9128 -120.3856 59.2885 123.6021 -56.7237 3.3927 -176.9331 179.8443 -0.0797 0.0329 -179.8912 -179.8817 0.0418 -0.2384 179.6851 -179.1176 0.4185 1.2225 -179.2414 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00163 0.00321 0.00382 0.00421 0.00635 0.00780 0.01180 0.01270 0.01599 0.01698 0.01763 0.01809 0.01986 0.02099 0.02281 0.02498 0.02523 0.02688 0.02919 0.03102 0.03171 0.04101 0.04297 0.05125 0.05202 0.05252 0.05758 0.06203 0.06885 0.07178 0.07265 0.08488 0.09961 0.10159 0.10317 0.10703 0.11025 0.11237 0.11681 0.11760 0.12097 0.12217 0.12478 0.13921 0.14947 0.15340 0.16729 0.16895 0.18105 0.18974 0.19182 0.19694 0.21140 0.22464 0.22998 0.23125 0.24111 0.24558 0.24689 0.25091 0.25423 0.28213 0.29664 0.30821 0.31725 0.32924 0.33391 0.34140 0.34380 0.34552 0.34906 0.34917 0.35165 0.35311 0.35610 0.36271 0.36431 0.36515 0.37061 0.37326 0.37395 0.39722 0.40385 0.40653 0.42108 0.43475 0.44132 0.45855 0.46426 0.48793 0.50803 0.56294 0.62164 Angle between quadratic step and forces= 72.54 degrees. 1 2 0.00011640 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 3.34163 3.33204 2.69485 2.73258 2.75763 2.60997 2.57223 2.49836 2.61508 2.90313 2.87410 2.06733 2.06023 2.05852 2.63893 2.64217 2.63069 2.62608 2.04594 2.58610 2.03634 2.03740 2.83512 2.06425 2.06937 2.62454 2.04377 2.62700 2.04479 2.03848 2.51622 2.05600 2.05069 2.05365 1.99885 2.19863 2.20785 1.86479 1.83512 1.86982 1.95680 1.91130 1.94628 1.86237 1.91435 1.97505 1.90243 1.88382 1.89574 1.91166 1.89364 2.13880 2.09728 2.04521 2.10217 2.04263 2.13832 2.12944 2.06942 2.08432 1.84712 2.12201 2.31405 1.95374 2.12865 2.20065 1.95704 1.82051 1.92549 1.93157 1.93454 1.89060 2.06022 2.10836 2.11460 2.06971 2.10625 2.10721 2.07404 2.08571 2.12344 1.92369 2.12641 2.23308 2.15831 2.02252 2.10234 2.12447 2.11646 2.04223 -2.87580 1.26673 -0.86234 1.20506 -2.98721 -0.96033 -1.63019 2.54168 0.48822 1.32404 -0.78727 -2.84073 3.00594 -0.13509 0.02144 -3.11960 -3.00768 0.15088 -0.02425 3.13432 0.01628 3.14006 -0.00202 -3.14082 -1.22480 0.89029 2.95573 0.92238 3.03747 -1.18027 3.01253 -1.15557 0.90988 -2.73470 0.47499 1.45178 -1.62171 -0.60737 2.60232 0.04510 -3.08426 3.12051 -0.00885 3.08516 -0.05247 0.00810 -3.12953 -3.12411 0.01420 0.00564 -3.13924 -0.00423 -3.13960 3.13337 -0.00200 -0.01228 3.12631 3.12867 -0.01593 -2.10113 1.03478 2.15726 -0.99002 0.05921 -3.08807 3.13888 -0.00139 0.00057 -3.13969 -3.13953 0.00073 -0.00416 3.13610 -3.12619 0.00730 0.02134 -3.12835 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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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 0.00001 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 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00003 0.00005 0.00004 0.00006 0.00005 0.00006 -0.00012 -0.00013 -0.00014 -0.00013 -0.00014 -0.00015 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00012 -0.00010 -0.00011 -0.00009 -0.00012 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00003 0.00005 0.00004 0.00006 0.00005 0.00006 -0.00012 -0.00013 -0.00014 -0.00013 -0.00014 -0.00015 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00012 -0.00010 -0.00011 -0.00009 -0.00012 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00000 3.34163 3.33203 2.69484 2.73259 2.75763 2.60997 2.57223 2.49836 2.61507 2.90313 2.87411 2.06733 2.06023 2.05852 2.63893 2.64217 2.63069 2.62608 2.04594 2.58610 2.03634 2.03740 2.83511 2.06424 2.06936 2.62454 2.04377 2.62700 2.04479 2.03848 2.51622 2.05600 2.05069 2.05365 1.99884 2.19862 2.20786 1.86479 1.83512 1.86984 1.95680 1.91131 1.94626 1.86237 1.91435 1.97505 1.90243 1.88381 1.89575 1.91165 1.89365 2.13881 2.09727 2.04521 2.10217 2.04264 2.13832 2.12944 2.06942 2.08432 1.84712 2.12201 2.31405 1.95374 2.12865 2.20066 1.95703 1.82051 1.92549 1.93157 1.93454 1.89061 2.06023 2.10836 2.11459 2.06971 2.10625 2.10721 2.07404 2.08571 2.12344 1.92369 2.12641 2.23308 2.15832 2.02251 2.10235 2.12447 2.11646 2.04223 -2.87577 1.26678 -0.86229 1.20513 -2.98715 -0.96026 -1.63032 2.54155 0.48808 1.32391 -0.78741 -2.84088 3.00594 -0.13508 0.02143 -3.11959 -3.00768 0.15088 -0.02425 3.13431 0.01629 3.14007 -0.00203 -3.14082 -1.22480 0.89029 2.95575 0.92237 3.03747 -1.18026 3.01251 -1.15558 0.90987 -2.73474 0.47496 1.45174 -1.62175 -0.60741 2.60229 0.04511 -3.08424 3.12051 -0.00884 3.08514 -0.05249 0.00809 -3.12954 -3.12411 0.01420 0.00564 -3.13923 -0.00422 -3.13959 3.13337 -0.00200 -0.01228 3.12630 3.12865 -0.01596 -2.10124 1.03468 2.15716 -0.99011 0.05909 -3.08818 3.13887 -0.00140 0.00057 -3.13970 -3.13953 0.00073 -0.00416 3.13610 -3.12618 0.00732 0.02134 -3.12835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000538 0.000116 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.140118e-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 1.7683 1.7632 1.4261 1.446 1.4593 1.3811 1.3612 1.3221 1.3838 1.5363 1.5209 1.094 1.0902 1.0893 1.3965 1.3982 1.3921 1.3897 1.0827 1.3685 1.0776 1.0781 1.5003 1.0924 1.0951 1.3888 1.0815 1.3901 1.0821 1.0787 1.3315 1.088 1.0852 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.5258 125.972 126.5007 106.8445 105.1448 107.133 112.1166 109.5095 111.5137 106.7059 109.684 113.1623 109.001 107.9349 108.6181 109.5301 108.4979 122.5443 120.165 117.1818 120.4455 117.0342 122.5167 122.0077 118.569 119.4229 105.8321 121.5824 132.5856 111.9413 121.9625 126.0881 112.1301 104.3074 110.3225 110.6707 110.8407 108.3236 118.0421 120.8001 121.1575 118.5857 120.6791 120.7342 118.8336 119.5021 121.6642 110.2195 121.8341 127.9462 123.6622 115.8816 120.4554 121.7232 121.2643 117.011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -164.7713 72.5782 -49.4082 69.045 -171.1544 -55.0227 -93.4031 145.6277 27.9729 75.8621 -45.1072 -162.762 172.2278 -7.7403 1.2282 -178.7399 -172.3274 8.645 -1.3893 179.5831 0.933 179.9121 -0.1159 -179.956 -70.176 51.0096 169.351 52.8484 174.034 -67.6246 172.6051 -66.2093 52.1321 -156.6868 27.2149 83.1809 -92.9173 -34.8 149.1017 2.5839 -176.715 178.7919 -0.507 176.7668 -3.0061 0.4639 -179.309 -178.9986 0.8136 0.3229 -179.8649 -0.2424 -179.8859 179.5287 -0.1148 -0.7036 179.1241 179.2595 -0.9128 -120.3856 59.2885 123.6021 -56.7237 3.3927 -176.9331 179.8443 -0.0797 0.0329 -179.8912 -179.8817 0.0418 -0.2384 179.6851 -179.1176 0.4185 1.2225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1680.3671459972 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 -0.0400412216 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.408355 0.000000 4.467322 6.751094 0.000000 4.554534 6.498110 2.969810 0.000000 6.550164 6.974813 4.253348 2.223847 0.000000 3.120744 6.078615 1.426055 2.500641 4.336622 0.000000 3.607915 6.746412 2.384227 1.459276 3.625868 1.536269 0.000000 2.753111 4.559347 2.445390 2.937247 4.452697 1.520907 2.527250 0.000000 1.768316 4.008054 3.725356 3.841972 5.468559 2.558978 3.327031 1.396463 0.000000 4.031670 4.016902 2.825932 3.231683 4.016662 2.530841 3.383268 1.398178 2.385137 0.000000 4.689529 5.834660 4.096083 1.381139 2.257624 3.419993 2.530761 3.278375 3.843314 3.372572 0.000000 5.781267 7.107277 3.132816 1.361168 1.322074 3.269951 2.518992 3.753568 4.880950 3.631688 2.202238 0.000000 4.897016 6.952746 1.446018 4.379405 5.519443 2.415899 3.709157 3.059466 4.171736 3.323330 5.407871 4.490678 0.000000 2.702345 2.720282 4.868276 4.770289 6.044461 3.847841 4.549985 2.445006 1.392103 2.784388 4.429160 5.721934 5.199192 0.000000 4.540996 2.730512 4.202326 4.279727 4.741087 3.823088 4.586660 2.438395 2.773423 1.389663 4.014704 4.676756 4.529808 2.426608 0.000000 3.994991 1.763237 5.032341 4.929016 5.705279 4.315584 5.045090 2.796116 2.384268 2.390050 4.483160 5.610735 5.322191 1.388849 1.390149 0.000000 5.964824 6.172833 4.723155 2.193549 1.383838 4.391215 3.609728 4.190789 4.904779 3.849023 1.368505 2.149152 6.001134 5.302855 4.321398 5.021492 0.000000 4.937442 7.912554 2.444647 5.246461 6.693359 3.016844 4.226812 3.906095 4.725470 4.539678 6.351366 5.533745 1.500278 5.870775 5.715646 6.274047 7.125115 0.000000 4.729654 7.864604 3.502814 6.124783 7.716062 3.685596 5.000052 4.277367 4.746133 5.030109 7.094600 6.594161 2.497676 5.784101 6.019761 6.331015 7.981790 1.331526 0.000000 2.698810 6.558768 2.066989 3.400801 5.374136 1.093982 2.126772 2.151935 2.725488 3.373058 4.294477 4.254673 2.597815 4.097440 4.556507 4.821642 5.380685 2.618225 3.025385 0.000000 4.367806 7.806279 2.542291 2.086636 3.996192 2.148989 1.090226 3.455607 4.303177 4.272888 3.332761 2.748196 3.832686 5.582967 5.554411 6.087609 4.249161 4.132732 5.037755 2.475217 0.000000 3.032073 6.707909 3.323554 2.072465 4.281349 2.160010 1.089321 2.827148 3.158353 3.883375 2.658656 3.349663 4.517010 4.349565 4.905552 5.075789 3.946126 4.851210 5.409900 2.395216 1.768840 0.000000 4.890388 4.870741 2.462656 3.131059 3.512528 2.705427 3.464923 2.138897 3.366244 1.082666 3.508028 3.119895 3.006463 3.867035 2.140455 3.372307 3.711153 4.408921 5.134380 3.668844 4.170530 4.211885 0.000000 4.106957 5.470573 4.612773 2.151196 3.318393 3.641593 2.818480 3.296281 3.450503 3.624017 1.077585 3.225896 5.842842 3.926514 4.077327 4.198475 2.242722 6.657616 7.229421 4.338855 3.728484 2.530147 4.047351 0.000000 6.237449 7.844158 2.851748 2.137497 2.142303 3.390966 2.816150 4.171674 5.419576 4.090401 3.231248 1.078144 4.124067 6.376176 5.267200 6.286124 3.201133 5.100957 6.283830 4.285825 2.685489 3.799258 3.403299 4.205730 0.000000 5.961185 7.552794 2.016159 4.843955 5.599941 3.293011 4.395364 3.912438 5.122320 3.869637 5.910528 4.644943 1.092352 6.062363 5.024769 5.996315 6.292284 2.145012 3.226686 3.611243 4.396980 5.320543 3.274199 6.491358 4.101500 0.000000 4.636034 6.079774 2.095238 4.690711 5.772954 2.656769 4.118171 2.718310 3.688618 2.811056 5.496831 4.902454 1.095061 4.511581 3.809667 4.537316 6.086913 2.149183 2.630054 2.867060 4.490704 4.808846 2.697670 5.827069 4.729957 1.773279 0.000000 2.824575 2.866434 5.827658 5.629185 6.972914 4.714127 5.332958 3.421817 2.156266 3.865896 5.193766 6.669964 6.116066 1.081518 3.408701 2.157058 6.119740 6.633460 6.385894 4.799900 6.349685 4.954562 4.948536 4.523196 7.355184 7.027081 5.419058 0.000000 5.622922 2.875721 4.828112 4.883239 4.869595 4.683332 5.392559 3.417025 3.855466 2.153244 4.558248 5.025170 5.091886 3.406162 1.082054 2.154259 4.550020 6.395499 6.767378 5.489995 6.310014 5.806049 2.473652 4.753854 5.590661 5.390442 4.366291 4.302446 0.000000 6.651428 6.154326 5.725561 3.248242 2.157175 5.363931 4.630033 4.971004 5.533643 4.491953 2.202719 3.176380 6.946215 5.696352 4.667186 5.276171 1.078719 8.117068 8.930870 6.345134 5.304004 4.856665 4.419195 2.761648 4.191657 7.216829 6.938496 6.432996 4.738659 0.000000 5.553697 8.854324 2.786247 5.419606 6.852650 3.465261 4.364732 4.627670 5.500925 5.297760 6.651051 5.614750 2.204445 6.733703 6.561968 7.171347 7.403498 1.087987 2.103629 3.052550 3.993410 5.021228 5.055830 7.024395 5.031025 2.545241 3.098139 7.496499 7.228425 8.442086 0.000000 5.222175 8.770875 4.402902 6.919119 8.611273 4.509531 5.685094 5.200502 5.538566 6.057034 7.921473 7.435414 3.491355 6.595748 7.040968 7.260597 8.872566 2.114268 1.085181 3.693998 5.602212 5.994827 6.186512 8.006085 7.083768 4.139245 3.713023 7.092270 7.820781 9.843099 2.453722 0.000000 4.434593 7.068178 3.793061 6.289644 7.832827 3.812802 5.259991 4.000900 4.292201 4.665261 7.094309 6.820770 2.745826 5.139478 5.456776 5.648359 7.975349 2.110914 1.086747 3.242669 5.510113 5.603836 4.918569 7.148696 6.644511 3.533068 2.418499 5.690952 6.198333 8.850685 3.077759 1.851982 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2622,-1.8035,2.3553;4.4407,-.6006,-.8608;-2.2895,-.0702,-.8761;-1.2111,2.1862,.7256;-.8592,3.9268,-.613;-1.5151,-.2602,.3062;-1.7875,.9415,1.2237;-.0319,-.4049,.0022;.8529,-1.0512,.868;.5121,.1886,-1.1409;.0276,2.6975,1.0601;-1.6904,2.9493,-.2945;-2.4307,-1.2519,-1.6975;2.221,-1.1253,.6215;1.8722,.1368,-1.4214;2.7105,-.523,-.5302;.2233,3.7716,.235;-3.2858,-2.2964,-1.0428;-2.8595,-3.5242,-.7535;-1.8707,-1.1482,.8371;-2.866,1.0651,1.3243;-1.3682,.7488,2.2104;-.1521,.7055,-1.8219;.6309,2.2536,1.8348;-2.6481,2.7561,-.7505;-2.8999,-.8887,-2.6146;-1.4461,-1.658,-1.9521;2.8809,-1.635,1.3102;2.2705,.6053,-2.3118;1.0709,4.438,.2034;-4.3029,-1.9947,-.8017;-3.5099,-4.2601,-.2919;-1.8426,-3.8355,-.9773; 0.3260084 0.2640450 0.1931854 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= 1.20D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.38D-07 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 534 534 534 534 534 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.29890255262 -1647.29890255269 -0.000000000077 -1647.29890255 2 1.641972024229e+03 -7.238172573893e+03 2.268566257696e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10178 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.38D-14 1.00D-09 XBig12= 2.27D+02 6.79D+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= 3.42D+01 1.12D+00. 99 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 2.67D-01 5.73D-02. 99 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 1.26D-03 3.37D-03. 99 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 3.27D-06 2.08D-04. 94 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 7.95D-09 1.07D-05. 45 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 1.38D-11 3.55D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 1.81D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 637 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.928 1.423 270.546 -5.970 -49.280 272.693 340.121 -1.133 282.491 -5.359 -60.969 296.529 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT56493.500S 2021-11-22T22:00:43.000 -101.56500 -101.56340 -19.14006 -14.37305 -14.30205 -10.25307 -10.25021 -10.24122 -10.22231 -10.21947 -10.21859 -10.20397 -10.20063 -10.19589 -10.19293 -10.19168 -10.18376 -10.17596 -10.16865 -9.47980 -9.47797 -7.24424 -7.24248 -7.23472 -7.23431 -7.23288 -7.23249 -1.04906 -1.02223 -0.91707 -0.89216 -0.88189 -0.83752 -0.80063 -0.77816 -0.75993 -0.75062 -0.73129 -0.68758 -0.64869 -0.62669 -0.60271 -0.59885 -0.57434 -0.56472 -0.54186 -0.52339 -0.51077 -0.49488 -0.48863 -0.46853 -0.46038 -0.45650 -0.44493 -0.44413 -0.43601 -0.43221 -0.42106 -0.41480 -0.41099 -0.40411 -0.38837 -0.38140 -0.37778 -0.36955 -0.36030 -0.33393 -0.33170 -0.32851 -0.32457 -0.28884 -0.28402 -0.27993 -0.27590 -0.26910 -0.25663 -0.23617 -0.03594 -0.03489 -0.01363 -0.00947 0.00200 0.00605 0.01376 0.01988 0.02217 0.02829 0.03323 0.03618 0.03951 0.04166 0.04274 0.05149 0.05410 0.05709 0.06120 0.06655 0.07006 0.07166 0.07794 0.08101 0.08809 0.09050 0.09333 0.09776 0.10170 0.10344 0.10809 0.11110 0.11470 0.11595 0.11865 0.12421 0.12590 0.13020 0.13495 0.14061 0.14342 0.14801 0.15031 0.15263 0.15734 0.15937 0.16308 0.16460 0.17144 0.17293 0.17522 0.17848 0.17979 0.18573 0.19288 0.19475 0.19768 0.20207 0.20353 0.20649 0.21074 0.21412 0.21685 0.21865 0.22301 0.22561 0.22920 0.23041 0.23350 0.23673 0.23962 0.24184 0.24482 0.24860 0.25092 0.25454 0.25474 0.25696 0.25992 0.26066 0.26654 0.27303 0.27618 0.28082 0.28397 0.28935 0.29221 0.29465 0.30290 0.30373 0.30643 0.31629 0.31879 0.32183 0.32798 0.33592 0.33846 0.34410 0.34651 0.34937 0.35398 0.36954 0.37763 0.38128 0.39516 0.40459 0.41255 0.42115 0.42913 0.43776 0.44433 0.45314 0.46017 0.46513 0.47141 0.47580 0.48135 0.48987 0.49900 0.51059 0.51316 0.52131 0.52514 0.54277 0.54966 0.55524 0.56905 0.57832 0.58476 0.58996 0.59401 0.60459 0.60998 0.61165 0.61832 0.62279 0.62975 0.63601 0.64331 0.64713 0.65087 0.65637 0.66550 0.67362 0.67746 0.67981 0.68359 0.69206 0.69740 0.70464 0.70570 0.71192 0.71733 0.72335 0.72786 0.72942 0.73633 0.74616 0.74734 0.75787 0.76280 0.76561 0.77271 0.77836 0.79179 0.79865 0.81157 0.81331 0.82233 0.83903 0.85417 0.85824 0.86251 0.86613 0.87028 0.87263 0.87765 0.88757 0.89338 0.90028 0.90494 0.91203 0.91638 0.92220 0.93319 0.93710 0.94519 0.95334 0.96101 0.96966 0.97774 0.98212 0.99631 1.00061 1.00244 1.01794 1.03069 1.03906 1.04154 1.05546 1.06855 1.08160 1.09087 1.09865 1.11135 1.13064 1.14968 1.15150 1.17382 1.17834 1.19601 1.20617 1.21772 1.22047 1.23922 1.24042 1.25605 1.25915 1.28747 1.29844 1.32191 1.32702 1.34561 1.34852 1.36341 1.38989 1.40827 1.43042 1.44078 1.46821 1.47921 1.48193 1.49939 1.51345 1.52188 1.53471 1.54831 1.55731 1.56804 1.57833 1.58355 1.58616 1.60715 1.61027 1.62090 1.62344 1.64314 1.64822 1.65826 1.66020 1.67366 1.68630 1.69742 1.70032 1.71153 1.72168 1.73557 1.73867 1.74820 1.75790 1.77122 1.77832 1.77919 1.80078 1.80772 1.81935 1.82838 1.83964 1.84797 1.85640 1.87533 1.87745 1.88218 1.89944 1.90906 1.91758 1.93657 1.94720 1.96135 1.97473 1.98688 1.99370 2.01245 2.01831 2.03253 2.06274 2.06590 2.07427 2.08723 2.09703 2.10502 2.12445 2.14499 2.15889 2.17938 2.18790 2.21259 2.22871 2.23309 2.25133 2.25889 2.26587 2.27432 2.28529 2.28880 2.29847 2.32946 2.33994 2.34208 2.35198 2.38576 2.40782 2.43144 2.44533 2.45258 2.47403 2.49022 2.50323 2.52191 2.52530 2.54400 2.55182 2.56275 2.57492 2.58520 2.59377 2.60467 2.61024 2.63064 2.64762 2.65143 2.67322 2.68841 2.69744 2.70839 2.72671 2.73089 2.74760 2.75338 2.75979 2.76323 2.77636 2.78487 2.79348 2.80729 2.81744 2.82363 2.84372 2.86386 2.87129 2.87570 2.88172 2.90082 2.91222 2.93545 2.94363 2.94980 2.95180 2.97151 2.98544 2.99235 3.01367 3.05852 3.06430 3.09962 3.11104 3.13910 3.15402 3.16182 3.19426 3.19767 3.23616 3.25507 3.26808 3.29452 3.35224 3.37762 3.39833 3.42309 3.49693 3.55116 3.57640 3.59242 3.63031 3.64156 3.66411 3.74209 3.78082 3.80582 3.83482 3.84328 3.85526 3.87016 3.95074 3.96657 3.98591 4.03846 4.04683 4.09629 4.11850 4.16839 4.22078 4.30157 4.37097 4.50465 4.76847 4.83140 4.99495 5.18408 5.26825 5.43228 5.68791 9.77432 9.82292 23.51334 23.76369 23.80370 23.83926 23.88370 23.89312 23.91704 23.95469 23.97286 24.05107 24.07178 24.15928 24.17344 24.27340 25.83944 25.94667 26.11033 26.30401 26.60413 26.76595 35.52043 35.67492 49.96657 215.76659 215.82511 1-A. Mulliken charges: 1 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 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.311522 0.372107 -0.140614 0.191012 -0.303287 0.067216 -1.019660 0.887438 -0.319210 -0.607814 -0.059300 -0.068219 -0.369749 -0.347793 -0.989007 0.422457 -0.340848 0.122600 -0.429791 0.214405 0.223451 0.223779 0.194011 0.181319 0.180739 0.186903 0.177271 0.201925 0.187883 0.164699 0.158553 0.165266 0.160737 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O N N C C C C C C C C C C C C C C 0.311522 0.372107 -0.140614 0.191012 -0.303287 0.281621 -0.572430 0.887438 -0.319210 -0.413803 0.122019 0.112520 -0.005575 -0.145868 -0.801123 0.422457 -0.176149 0.281153 -0.103789 0.00000 -8.44386170e-01 -2.16436281e+00 7.86296512e-01 3.22927819e+02 1.42320093e+00 2.70545500e+02 -5.97033098e+00 -4.92795620e+01 2.72692770e+02 -7.6859 -5.6882 -0.0025 -0.0012 0.0011 6.3067 18.4484 26.0907 36.9227 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 17.6959 25.8904 36.8247 45.0656 61.3782 78.0630 91.0419 114.0722 163.1513 170.4735 172.2082 186.4591 228.3207 277.3101 336.0506 355.1458 377.5474 387.2167 396.8425 430.8222 445.5551 462.5623 535.2987 559.2297 600.0076 640.2784 650.6146 670.7769 677.6897 691.7020 729.2220 751.1741 786.3067 830.2718 834.3501 849.0052 869.6694 883.7811 907.0429 923.3890 927.9626 969.3396 979.5206 986.2986 998.1006 1021.1681 1033.9279 1047.6199 1059.1631 1075.6798 1097.7862 1111.3859 1123.7996 1163.0663 1171.8038 1201.0369 1236.8613 1255.4998 1284.1476 1292.1459 1304.0412 1308.0698 1311.9377 1332.9025 1371.3858 1381.8827 1393.4293 1400.0820 1416.3111 1424.6519 1446.3701 1470.0337 1485.0686 1494.6329 1529.6389 1538.2379 1595.7782 1621.8458 1693.4994 3031.5892 3053.0900 3088.0829 3089.4057 3119.7328 3139.2541 3143.4693 3196.7531 3208.1781 3211.3018 3214.2239 3244.7117 3264.3208 3271.1752 4.3196 7.0418 8.5419 4.1052 4.1920 3.7236 3.6891 4.5719 4.8512 4.6701 6.3894 8.1261 6.2796 5.8381 4.9166 5.7600 2.8284 2.5163 7.0051 4.3303 2.4340 2.8752 5.7108 4.4992 3.3592 3.3517 5.4385 3.3993 2.3841 3.6626 4.3320 1.2447 4.9391 1.6523 1.5043 2.5465 1.3992 1.4385 3.2531 6.3896 1.5667 1.3224 2.1435 1.4930 2.2739 1.9071 1.6364 4.3345 3.1805 3.2697 1.5284 2.7834 1.8876 1.4698 1.9912 1.8712 1.6388 1.9912 1.4870 1.7777 2.2281 1.2799 1.7296 1.7046 4.4235 1.2291 1.4236 1.7974 2.0129 1.8310 1.1975 1.1464 1.0993 2.3960 2.8081 3.9273 7.2275 6.5736 4.6651 1.0618 1.0833 1.1028 1.0608 1.0590 1.0931 1.1071 1.0890 1.1160 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1647.2989026 9.92E-10 4.123E-6 0.2553391 0.2731487 -1647.0257538 -1647.0248096 -1647.0929941 -4.6574977,5.5367786,-0.8792809,-6.5661698,10.4104988,6.6921139 C01[X(C14H14Cl2N2O1)] 0.4764523 1.8536346 -1.5338672 -0.2015477 0.101142 -0.2090003 0.1068494 -0.2144042 0.2753257 -0.2108487 0.295899 -0.9713772 -0.777896 0.5195299 -0.079832 0.5239755 -0.4888599 0.0711191 -0.0646356 0.0591682 -0.1651586 -0.8781052 -0.2161799 -0.0311493 -0.138648 -1.520566 -0.176161 -0.0271482 -0.5510854 -0.8984561 -0.2984396 -0.033579 -0.0940323 -0.2019597 -0.6364861 0.5451311 0.0759785 0.5427561 -0.6381709 -0.464628 -0.0258817 0.0862714 -0.1182748 -0.6193931 0.1967823 0.1257862 0.2400409 -0.7854056 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RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4893,.4844,-2.8721;3.7865,-2.4462,.2568;-1.3423,1.8883,.953;-2.4933,-.7776,.3303;-2.878,-1.8667,2.2306;-1.0604,1.1862,-.2558;-2.2992,.3403,-.5873;.1881,.3253,-.1401;.9349,-.0683,-1.2526;.5854,-.1725,1.1045;-2.0347,-2.0674,.146;-2.972,-.7072,1.6025;-.4428,2.9851,1.2338;2.0386,-.9108,-1.1529;1.6808,-1.0161,1.2449;2.3944,-1.3745,.107;-2.2878,-2.7247,1.3193;-.6229,4.1238,.2738;.3453,4.5832,-.5164;-.94,1.9018,-1.0744;-3.1789,.9835,-.5542;-2.2049,-.0646,-1.5942;.0153,.1091,1.9808;-1.5841,-2.379,-.7819;-3.3866,.2022,2.0068;-.701,3.2927,2.2497;.595,2.6355,1.2333;2.5987,-1.1963,-2.033;1.9682,-1.3904,2.2186;-2.084,-3.7566,1.5588;-1.615,4.5697,.2466;.1841,5.4188,-1.1898;1.3375,4.1398,-.5089; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/water/CONF5/opt-b3ly #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imazalil CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1680.3671459972 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 -0.0400412216 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.408355 0.000000 4.467322 6.751094 0.000000 4.554534 6.498110 2.969810 0.000000 6.550164 6.974813 4.253348 2.223847 0.000000 3.120744 6.078615 1.426055 2.500641 4.336622 0.000000 3.607915 6.746412 2.384227 1.459276 3.625868 1.536269 0.000000 2.753111 4.559347 2.445390 2.937247 4.452697 1.520907 2.527250 0.000000 1.768316 4.008054 3.725356 3.841972 5.468559 2.558978 3.327031 1.396463 0.000000 4.031670 4.016902 2.825932 3.231683 4.016662 2.530841 3.383268 1.398178 2.385137 0.000000 4.689529 5.834660 4.096083 1.381139 2.257624 3.419993 2.530761 3.278375 3.843314 3.372572 0.000000 5.781267 7.107277 3.132816 1.361168 1.322074 3.269951 2.518992 3.753568 4.880950 3.631688 2.202238 0.000000 4.897016 6.952746 1.446018 4.379405 5.519443 2.415899 3.709157 3.059466 4.171736 3.323330 5.407871 4.490678 0.000000 2.702345 2.720282 4.868276 4.770289 6.044461 3.847841 4.549985 2.445006 1.392103 2.784388 4.429160 5.721934 5.199192 0.000000 4.540996 2.730512 4.202326 4.279727 4.741087 3.823088 4.586660 2.438395 2.773423 1.389663 4.014704 4.676756 4.529808 2.426608 0.000000 3.994991 1.763237 5.032341 4.929016 5.705279 4.315584 5.045090 2.796116 2.384268 2.390050 4.483160 5.610735 5.322191 1.388849 1.390149 0.000000 5.964824 6.172833 4.723155 2.193549 1.383838 4.391215 3.609728 4.190789 4.904779 3.849023 1.368505 2.149152 6.001134 5.302855 4.321398 5.021492 0.000000 4.937442 7.912554 2.444647 5.246461 6.693359 3.016844 4.226812 3.906095 4.725470 4.539678 6.351366 5.533745 1.500278 5.870775 5.715646 6.274047 7.125115 0.000000 4.729654 7.864604 3.502814 6.124783 7.716062 3.685596 5.000052 4.277367 4.746133 5.030109 7.094600 6.594161 2.497676 5.784101 6.019761 6.331015 7.981790 1.331526 0.000000 2.698810 6.558768 2.066989 3.400801 5.374136 1.093982 2.126772 2.151935 2.725488 3.373058 4.294477 4.254673 2.597815 4.097440 4.556507 4.821642 5.380685 2.618225 3.025385 0.000000 4.367806 7.806279 2.542291 2.086636 3.996192 2.148989 1.090226 3.455607 4.303177 4.272888 3.332761 2.748196 3.832686 5.582967 5.554411 6.087609 4.249161 4.132732 5.037755 2.475217 0.000000 3.032073 6.707909 3.323554 2.072465 4.281349 2.160010 1.089321 2.827148 3.158353 3.883375 2.658656 3.349663 4.517010 4.349565 4.905552 5.075789 3.946126 4.851210 5.409900 2.395216 1.768840 0.000000 4.890388 4.870741 2.462656 3.131059 3.512528 2.705427 3.464923 2.138897 3.366244 1.082666 3.508028 3.119895 3.006463 3.867035 2.140455 3.372307 3.711153 4.408921 5.134380 3.668844 4.170530 4.211885 0.000000 4.106957 5.470573 4.612773 2.151196 3.318393 3.641593 2.818480 3.296281 3.450503 3.624017 1.077585 3.225896 5.842842 3.926514 4.077327 4.198475 2.242722 6.657616 7.229421 4.338855 3.728484 2.530147 4.047351 0.000000 6.237449 7.844158 2.851748 2.137497 2.142303 3.390966 2.816150 4.171674 5.419576 4.090401 3.231248 1.078144 4.124067 6.376176 5.267200 6.286124 3.201133 5.100957 6.283830 4.285825 2.685489 3.799258 3.403299 4.205730 0.000000 5.961185 7.552794 2.016159 4.843955 5.599941 3.293011 4.395364 3.912438 5.122320 3.869637 5.910528 4.644943 1.092352 6.062363 5.024769 5.996315 6.292284 2.145012 3.226686 3.611243 4.396980 5.320543 3.274199 6.491358 4.101500 0.000000 4.636034 6.079774 2.095238 4.690711 5.772954 2.656769 4.118171 2.718310 3.688618 2.811056 5.496831 4.902454 1.095061 4.511581 3.809667 4.537316 6.086913 2.149183 2.630054 2.867060 4.490704 4.808846 2.697670 5.827069 4.729957 1.773279 0.000000 2.824575 2.866434 5.827658 5.629185 6.972914 4.714127 5.332958 3.421817 2.156266 3.865896 5.193766 6.669964 6.116066 1.081518 3.408701 2.157058 6.119740 6.633460 6.385894 4.799900 6.349685 4.954562 4.948536 4.523196 7.355184 7.027081 5.419058 0.000000 5.622922 2.875721 4.828112 4.883239 4.869595 4.683332 5.392559 3.417025 3.855466 2.153244 4.558248 5.025170 5.091886 3.406162 1.082054 2.154259 4.550020 6.395499 6.767378 5.489995 6.310014 5.806049 2.473652 4.753854 5.590661 5.390442 4.366291 4.302446 0.000000 6.651428 6.154326 5.725561 3.248242 2.157175 5.363931 4.630033 4.971004 5.533643 4.491953 2.202719 3.176380 6.946215 5.696352 4.667186 5.276171 1.078719 8.117068 8.930870 6.345134 5.304004 4.856665 4.419195 2.761648 4.191657 7.216829 6.938496 6.432996 4.738659 0.000000 5.553697 8.854324 2.786247 5.419606 6.852650 3.465261 4.364732 4.627670 5.500925 5.297760 6.651051 5.614750 2.204445 6.733703 6.561968 7.171347 7.403498 1.087987 2.103629 3.052550 3.993410 5.021228 5.055830 7.024395 5.031025 2.545241 3.098139 7.496499 7.228425 8.442086 0.000000 5.222175 8.770875 4.402902 6.919119 8.611273 4.509531 5.685094 5.200502 5.538566 6.057034 7.921473 7.435414 3.491355 6.595748 7.040968 7.260597 8.872566 2.114268 1.085181 3.693998 5.602212 5.994827 6.186512 8.006085 7.083768 4.139245 3.713023 7.092270 7.820781 9.843099 2.453722 0.000000 4.434593 7.068178 3.793061 6.289644 7.832827 3.812802 5.259991 4.000900 4.292201 4.665261 7.094309 6.820770 2.745826 5.139478 5.456776 5.648359 7.975349 2.110914 1.086747 3.242669 5.510113 5.603836 4.918569 7.148696 6.644511 3.533068 2.418499 5.690952 6.198333 8.850685 3.077759 1.851982 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2622,-1.8035,2.3553;4.4407,-.6006,-.8608;-2.2895,-.0702,-.8761;-1.2111,2.1862,.7256;-.8592,3.9268,-.613;-1.5151,-.2602,.3062;-1.7875,.9415,1.2237;-.0319,-.4049,.0022;.8529,-1.0512,.868;.5121,.1886,-1.1409;.0276,2.6975,1.0601;-1.6904,2.9493,-.2945;-2.4307,-1.2519,-1.6975;2.221,-1.1253,.6215;1.8722,.1368,-1.4214;2.7105,-.523,-.5302;.2233,3.7716,.235;-3.2858,-2.2964,-1.0428;-2.8595,-3.5242,-.7535;-1.8707,-1.1482,.8371;-2.866,1.0651,1.3243;-1.3682,.7488,2.2104;-.1521,.7055,-1.8219;.6309,2.2536,1.8348;-2.6481,2.7561,-.7505;-2.8999,-.8887,-2.6146;-1.4461,-1.658,-1.9521;2.8809,-1.635,1.3102;2.2705,.6053,-2.3118;1.0709,4.438,.2034;-4.3029,-1.9947,-.8017;-3.5099,-4.2601,-.2919;-1.8426,-3.8355,-.9773; 0.3260084 0.2640450 0.1931854 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= 1.20D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.38D-07 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 534 533 534 534 534 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.29890255274 -1647.29890255272 0.000000000024 -1647.29890255 2 1.641972024212e+03 -7.238172573866e+03 2.268566257687e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT927.300S 2021-11-22T22:01:45.000 -101.56500 -101.56340 -19.14006 -14.37305 -14.30205 -10.25307 -10.25021 -10.24122 -10.22231 -10.21947 -10.21859 -10.20397 -10.20063 -10.19589 -10.19293 -10.19168 -10.18376 -10.17596 -10.16865 -9.47980 -9.47797 -7.24424 -7.24248 -7.23472 -7.23431 -7.23288 -7.23249 -1.04906 -1.02223 -0.91707 -0.89216 -0.88189 -0.83752 -0.80063 -0.77816 -0.75993 -0.75062 -0.73129 -0.68758 -0.64869 -0.62669 -0.60271 -0.59885 -0.57434 -0.56472 -0.54186 -0.52339 -0.51077 -0.49488 -0.48863 -0.46853 -0.46038 -0.45650 -0.44493 -0.44413 -0.43601 -0.43221 -0.42106 -0.41480 -0.41099 -0.40411 -0.38837 -0.38140 -0.37778 -0.36955 -0.36030 -0.33393 -0.33170 -0.32851 -0.32457 -0.28884 -0.28402 -0.27993 -0.27590 -0.26910 -0.25663 -0.23617 -0.03594 -0.03489 -0.01363 -0.00947 0.00200 0.00605 0.01376 0.01988 0.02217 0.02829 0.03323 0.03618 0.03951 0.04166 0.04274 0.05149 0.05410 0.05709 0.06120 0.06655 0.07006 0.07166 0.07794 0.08101 0.08809 0.09050 0.09333 0.09776 0.10170 0.10344 0.10809 0.11110 0.11470 0.11595 0.11865 0.12421 0.12590 0.13020 0.13495 0.14061 0.14342 0.14801 0.15031 0.15263 0.15734 0.15937 0.16308 0.16460 0.17144 0.17293 0.17522 0.17848 0.17979 0.18573 0.19288 0.19475 0.19768 0.20207 0.20353 0.20649 0.21074 0.21412 0.21685 0.21865 0.22301 0.22561 0.22920 0.23041 0.23350 0.23673 0.23962 0.24184 0.24482 0.24860 0.25092 0.25454 0.25474 0.25696 0.25992 0.26066 0.26654 0.27303 0.27618 0.28082 0.28397 0.28935 0.29221 0.29465 0.30290 0.30373 0.30643 0.31629 0.31879 0.32183 0.32798 0.33592 0.33846 0.34410 0.34651 0.34937 0.35398 0.36954 0.37763 0.38128 0.39516 0.40459 0.41255 0.42115 0.42913 0.43776 0.44433 0.45314 0.46017 0.46513 0.47141 0.47580 0.48135 0.48987 0.49900 0.51059 0.51316 0.52131 0.52514 0.54277 0.54966 0.55524 0.56905 0.57832 0.58476 0.58996 0.59401 0.60459 0.60998 0.61165 0.61832 0.62279 0.62975 0.63601 0.64331 0.64713 0.65087 0.65637 0.66550 0.67362 0.67746 0.67981 0.68359 0.69206 0.69740 0.70464 0.70570 0.71192 0.71733 0.72335 0.72786 0.72942 0.73633 0.74616 0.74734 0.75787 0.76280 0.76561 0.77271 0.77836 0.79179 0.79865 0.81157 0.81331 0.82233 0.83903 0.85417 0.85824 0.86251 0.86613 0.87028 0.87263 0.87765 0.88757 0.89338 0.90028 0.90494 0.91203 0.91638 0.92220 0.93319 0.93710 0.94519 0.95334 0.96101 0.96966 0.97774 0.98212 0.99631 1.00061 1.00244 1.01794 1.03069 1.03906 1.04154 1.05546 1.06855 1.08160 1.09087 1.09865 1.11135 1.13064 1.14968 1.15150 1.17382 1.17834 1.19601 1.20617 1.21772 1.22047 1.23922 1.24042 1.25605 1.25915 1.28747 1.29844 1.32191 1.32702 1.34561 1.34852 1.36341 1.38989 1.40827 1.43042 1.44078 1.46821 1.47921 1.48193 1.49939 1.51345 1.52188 1.53471 1.54831 1.55731 1.56804 1.57833 1.58355 1.58616 1.60715 1.61027 1.62090 1.62344 1.64314 1.64822 1.65826 1.66020 1.67366 1.68630 1.69742 1.70032 1.71153 1.72168 1.73557 1.73867 1.74820 1.75790 1.77122 1.77832 1.77919 1.80078 1.80772 1.81935 1.82838 1.83964 1.84797 1.85640 1.87533 1.87745 1.88218 1.89944 1.90906 1.91758 1.93657 1.94720 1.96135 1.97473 1.98688 1.99370 2.01245 2.01831 2.03253 2.06274 2.06590 2.07427 2.08723 2.09703 2.10502 2.12445 2.14499 2.15889 2.17938 2.18790 2.21259 2.22871 2.23309 2.25133 2.25889 2.26587 2.27432 2.28529 2.28880 2.29847 2.32946 2.33994 2.34208 2.35198 2.38576 2.40782 2.43144 2.44533 2.45258 2.47403 2.49022 2.50323 2.52191 2.52530 2.54400 2.55182 2.56275 2.57492 2.58520 2.59377 2.60467 2.61024 2.63064 2.64762 2.65143 2.67322 2.68841 2.69744 2.70839 2.72671 2.73089 2.74760 2.75338 2.75979 2.76323 2.77636 2.78487 2.79348 2.80729 2.81744 2.82363 2.84372 2.86386 2.87129 2.87570 2.88172 2.90082 2.91222 2.93545 2.94363 2.94980 2.95180 2.97151 2.98544 2.99235 3.01367 3.05852 3.06430 3.09962 3.11104 3.13910 3.15402 3.16182 3.19426 3.19767 3.23616 3.25507 3.26808 3.29452 3.35224 3.37762 3.39833 3.42309 3.49693 3.55116 3.57640 3.59242 3.63031 3.64156 3.66411 3.74209 3.78082 3.80582 3.83482 3.84328 3.85526 3.87016 3.95074 3.96657 3.98591 4.03846 4.04683 4.09629 4.11850 4.16839 4.22078 4.30157 4.37097 4.50465 4.76847 4.83140 4.99495 5.18408 5.26825 5.43228 5.68791 9.77432 9.82292 23.51334 23.76369 23.80370 23.83926 23.88370 23.89312 23.91704 23.95469 23.97286 24.05107 24.07178 24.15928 24.17344 24.27340 25.83944 25.94667 26.11033 26.30401 26.60413 26.76595 35.52043 35.67492 49.96657 215.76659 215.82511 1-A. Mulliken charges: 1 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 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.311522 0.372107 -0.140614 0.191012 -0.303287 0.067216 -1.019660 0.887438 -0.319210 -0.607814 -0.059300 -0.068219 -0.369749 -0.347793 -0.989007 0.422457 -0.340848 0.122600 -0.429791 0.214405 0.223451 0.223779 0.194011 0.181319 0.180739 0.186903 0.177271 0.201925 0.187883 0.164699 0.158553 0.165266 0.160737 -0.00000 -2.1462 -5.5013 1.9986 6.2341 -123.7010 -150.8559 -122.5904 9.2746 -0.7269 7.7674 8.6814 -18.4735 9.7921 9.2746 -0.7269 7.7674 -58.1910 -147.1565 1.3010 27.8922 -4.8771 16.8136 0.4198 -3.3430 32.6205 -8.0292 -3816.7053 -3704.2128 -1166.3415 6.3642 17.8208 209.0324 93.4460 -16.5059 -15.4447 -1133.8318 -819.9011 -798.4944 -35.6357 -32.5130 -1.7270 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS23 PAULAPLA 2021-11-22T00:00:00.000 0 Wavefunction imazalil CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.2989026 RMSD=1.996e-10 Dipole=0.4764523,1.8536346,-1.5338672 Quadrupole=-4.6574978,5.5367787,-0.8792809,-6.5661697,10.4104987,6.6921138 PG=C01 [X(C14H14Cl2N2O1)] 0 0.4893229273 0.4844479829 -2.8720991961 0 3.7865445737 -2.4461950368 0.2567925283 0 -1.3422813424 1.888283627 0.9530069358 0 -2.4932635878 -0.7776483763 0.3302551144 0 -2.8780118057 -1.8667448579 2.2306059999 0 -1.0603831997 1.1861743553 -0.2557972178 0 -2.2992407117 0.3403357423 -0.5873251351 0 0.1880876549 0.3253010429 -0.1401491687 0 0.9348909963 -0.0682965714 -1.2525674109 0 0.5853941424 -0.172542559 1.1045199742 0 -2.0347503943 -2.0673631926 0.1460126627 0 -2.9720359264 -0.7072128993 1.6024947361 0 -0.4427760588 2.9850935878 1.2338395408 0 2.0386466059 -0.9107560912 -1.1528931594 0 1.6807851471 -1.0160972174 1.2448689188 0 2.3943801641 -1.3745431502 0.1069709926 0 -2.2877729121 -2.7247478714 1.3193118544 0 -0.6229416578 4.123785905 0.2737584421 0 0.3453261725 4.5831841369 -0.5164133531 0 -0.939970554 1.9018393809 -1.0744068215 0 -3.178890348 0.9835381055 -0.5541582831 0 -2.2049295352 -0.0645688 -1.59419061 0 0.0153057699 0.109146186 1.9807711727 0 -1.5840959023 -2.3789547915 -0.7818939382 0 -3.3866203892 0.2022326306 2.0067515208 0 -0.7010321943 3.2926864875 2.249676021 0 0.5949979306 2.635545205 1.2333154258 0 2.5986502025 -1.19627923 -2.0329810437 0 1.9682117054 -1.3903715311 2.2185968708 0 -2.0840007809 -3.7566187943 1.5587980867 0 -1.6149949746 4.5696664211 0.2466168751 0 0.1840582734 5.4187805527 -1.1897548281 0 1.3374682077 4.1397697387 -0.5088628548 Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4893,.4844,-2.8721;3.7865,-2.4462,.2568;-1.3423,1.8883,.953;-2.4933,-.7776,.3303;-2.878,-1.8667,2.2306;-1.0604,1.1862,-.2558;-2.2992,.3403,-.5873;.1881,.3253,-.1401;.9349,-.0683,-1.2526;.5854,-.1725,1.1045;-2.0347,-2.0674,.146;-2.972,-.7072,1.6025;-.4428,2.9851,1.2338;2.0386,-.9108,-1.1529;1.6808,-1.0161,1.2449;2.3944,-1.3745,.107;-2.2878,-2.7247,1.3193;-.6229,4.1238,.2738;.3453,4.5832,-.5164;-.94,1.9018,-1.0744;-3.1789,.9835,-.5542;-2.2049,-.0646,-1.5942;.0153,.1091,1.9808;-1.5841,-2.379,-.7819;-3.3866,.2022,2.0068;-.701,3.2927,2.2497;.595,2.6355,1.2333;2.5987,-1.1963,-2.033;1.9682,-1.3904,2.2186;-2.084,-3.7566,1.5588;-1.615,4.5697,.2466;.1841,5.4188,-1.1898;1.3375,4.1398,-.5089; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/water/CONF5/opt-b3ly #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum imazalil CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1680.3671459972 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 -0.0400412216 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.408355 0.000000 4.467322 6.751094 0.000000 4.554534 6.498110 2.969810 0.000000 6.550164 6.974813 4.253348 2.223847 0.000000 3.120744 6.078615 1.426055 2.500641 4.336622 0.000000 3.607915 6.746412 2.384227 1.459276 3.625868 1.536269 0.000000 2.753111 4.559347 2.445390 2.937247 4.452697 1.520907 2.527250 0.000000 1.768316 4.008054 3.725356 3.841972 5.468559 2.558978 3.327031 1.396463 0.000000 4.031670 4.016902 2.825932 3.231683 4.016662 2.530841 3.383268 1.398178 2.385137 0.000000 4.689529 5.834660 4.096083 1.381139 2.257624 3.419993 2.530761 3.278375 3.843314 3.372572 0.000000 5.781267 7.107277 3.132816 1.361168 1.322074 3.269951 2.518992 3.753568 4.880950 3.631688 2.202238 0.000000 4.897016 6.952746 1.446018 4.379405 5.519443 2.415899 3.709157 3.059466 4.171736 3.323330 5.407871 4.490678 0.000000 2.702345 2.720282 4.868276 4.770289 6.044461 3.847841 4.549985 2.445006 1.392103 2.784388 4.429160 5.721934 5.199192 0.000000 4.540996 2.730512 4.202326 4.279727 4.741087 3.823088 4.586660 2.438395 2.773423 1.389663 4.014704 4.676756 4.529808 2.426608 0.000000 3.994991 1.763237 5.032341 4.929016 5.705279 4.315584 5.045090 2.796116 2.384268 2.390050 4.483160 5.610735 5.322191 1.388849 1.390149 0.000000 5.964824 6.172833 4.723155 2.193549 1.383838 4.391215 3.609728 4.190789 4.904779 3.849023 1.368505 2.149152 6.001134 5.302855 4.321398 5.021492 0.000000 4.937442 7.912554 2.444647 5.246461 6.693359 3.016844 4.226812 3.906095 4.725470 4.539678 6.351366 5.533745 1.500278 5.870775 5.715646 6.274047 7.125115 0.000000 4.729654 7.864604 3.502814 6.124783 7.716062 3.685596 5.000052 4.277367 4.746133 5.030109 7.094600 6.594161 2.497676 5.784101 6.019761 6.331015 7.981790 1.331526 0.000000 2.698810 6.558768 2.066989 3.400801 5.374136 1.093982 2.126772 2.151935 2.725488 3.373058 4.294477 4.254673 2.597815 4.097440 4.556507 4.821642 5.380685 2.618225 3.025385 0.000000 4.367806 7.806279 2.542291 2.086636 3.996192 2.148989 1.090226 3.455607 4.303177 4.272888 3.332761 2.748196 3.832686 5.582967 5.554411 6.087609 4.249161 4.132732 5.037755 2.475217 0.000000 3.032073 6.707909 3.323554 2.072465 4.281349 2.160010 1.089321 2.827148 3.158353 3.883375 2.658656 3.349663 4.517010 4.349565 4.905552 5.075789 3.946126 4.851210 5.409900 2.395216 1.768840 0.000000 4.890388 4.870741 2.462656 3.131059 3.512528 2.705427 3.464923 2.138897 3.366244 1.082666 3.508028 3.119895 3.006463 3.867035 2.140455 3.372307 3.711153 4.408921 5.134380 3.668844 4.170530 4.211885 0.000000 4.106957 5.470573 4.612773 2.151196 3.318393 3.641593 2.818480 3.296281 3.450503 3.624017 1.077585 3.225896 5.842842 3.926514 4.077327 4.198475 2.242722 6.657616 7.229421 4.338855 3.728484 2.530147 4.047351 0.000000 6.237449 7.844158 2.851748 2.137497 2.142303 3.390966 2.816150 4.171674 5.419576 4.090401 3.231248 1.078144 4.124067 6.376176 5.267200 6.286124 3.201133 5.100957 6.283830 4.285825 2.685489 3.799258 3.403299 4.205730 0.000000 5.961185 7.552794 2.016159 4.843955 5.599941 3.293011 4.395364 3.912438 5.122320 3.869637 5.910528 4.644943 1.092352 6.062363 5.024769 5.996315 6.292284 2.145012 3.226686 3.611243 4.396980 5.320543 3.274199 6.491358 4.101500 0.000000 4.636034 6.079774 2.095238 4.690711 5.772954 2.656769 4.118171 2.718310 3.688618 2.811056 5.496831 4.902454 1.095061 4.511581 3.809667 4.537316 6.086913 2.149183 2.630054 2.867060 4.490704 4.808846 2.697670 5.827069 4.729957 1.773279 0.000000 2.824575 2.866434 5.827658 5.629185 6.972914 4.714127 5.332958 3.421817 2.156266 3.865896 5.193766 6.669964 6.116066 1.081518 3.408701 2.157058 6.119740 6.633460 6.385894 4.799900 6.349685 4.954562 4.948536 4.523196 7.355184 7.027081 5.419058 0.000000 5.622922 2.875721 4.828112 4.883239 4.869595 4.683332 5.392559 3.417025 3.855466 2.153244 4.558248 5.025170 5.091886 3.406162 1.082054 2.154259 4.550020 6.395499 6.767378 5.489995 6.310014 5.806049 2.473652 4.753854 5.590661 5.390442 4.366291 4.302446 0.000000 6.651428 6.154326 5.725561 3.248242 2.157175 5.363931 4.630033 4.971004 5.533643 4.491953 2.202719 3.176380 6.946215 5.696352 4.667186 5.276171 1.078719 8.117068 8.930870 6.345134 5.304004 4.856665 4.419195 2.761648 4.191657 7.216829 6.938496 6.432996 4.738659 0.000000 5.553697 8.854324 2.786247 5.419606 6.852650 3.465261 4.364732 4.627670 5.500925 5.297760 6.651051 5.614750 2.204445 6.733703 6.561968 7.171347 7.403498 1.087987 2.103629 3.052550 3.993410 5.021228 5.055830 7.024395 5.031025 2.545241 3.098139 7.496499 7.228425 8.442086 0.000000 5.222175 8.770875 4.402902 6.919119 8.611273 4.509531 5.685094 5.200502 5.538566 6.057034 7.921473 7.435414 3.491355 6.595748 7.040968 7.260597 8.872566 2.114268 1.085181 3.693998 5.602212 5.994827 6.186512 8.006085 7.083768 4.139245 3.713023 7.092270 7.820781 9.843099 2.453722 0.000000 4.434593 7.068178 3.793061 6.289644 7.832827 3.812802 5.259991 4.000900 4.292201 4.665261 7.094309 6.820770 2.745826 5.139478 5.456776 5.648359 7.975349 2.110914 1.086747 3.242669 5.510113 5.603836 4.918569 7.148696 6.644511 3.533068 2.418499 5.690952 6.198333 8.850685 3.077759 1.851982 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2622,-1.8035,2.3553;4.4407,-.6006,-.8608;-2.2895,-.0702,-.8761;-1.2111,2.1862,.7256;-.8592,3.9268,-.613;-1.5151,-.2602,.3062;-1.7875,.9415,1.2237;-.0319,-.4049,.0022;.8529,-1.0512,.868;.5121,.1886,-1.1409;.0276,2.6975,1.0601;-1.6904,2.9493,-.2945;-2.4307,-1.2519,-1.6975;2.221,-1.1253,.6215;1.8722,.1368,-1.4214;2.7105,-.523,-.5302;.2233,3.7716,.235;-3.2858,-2.2964,-1.0428;-2.8595,-3.5242,-.7535;-1.8707,-1.1482,.8371;-2.866,1.0651,1.3243;-1.3682,.7488,2.2104;-.1521,.7055,-1.8219;.6309,2.2536,1.8348;-2.6481,2.7561,-.7505;-2.8999,-.8887,-2.6146;-1.4461,-1.658,-1.9521;2.8809,-1.635,1.3102;2.2705,.6053,-2.3118;1.0709,4.438,.2034;-4.3029,-1.9947,-.8017;-3.5099,-4.2601,-.2919;-1.8426,-3.8355,-.9773; 0.3260084 0.2640450 0.1931854 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= 1.20D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.38D-07 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 534 533 534 534 534 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.29890255274 -1647.29890255 1 1.641972024217e+03 -7.238172573788e+03 2.268566257603e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7720 259.82 0.0031 0.000 77 78 0.69844 -1647.12353475 2 Singlet-A 4.7901 258.84 0.0036 0.000 76 78 0.13027 77 79 0.67844 3 Singlet-A 5.0522 245.41 0.0071 0.000 75 78 0.24164 75 79 -0.31120 76 78 0.43659 76 79 0.34890 77 79 -0.16810 4 Singlet-A 5.5168 224.74 0.0252 0.000 75 78 0.10716 76 78 -0.15743 76 79 0.18679 76 80 0.13106 76 81 0.15850 77 80 0.54441 77 81 0.27287 5 Singlet-A 5.5336 224.06 0.0906 0.000 75 78 0.24881 75 79 0.15034 76 78 -0.36896 76 79 0.43527 77 80 -0.23885 77 81 -0.11725 6 Singlet-A 5.6371 219.94 0.0041 0.000 76 80 0.14902 76 81 0.22754 77 80 -0.36357 77 81 0.53183 7 Singlet-A 5.7322 216.29 0.0026 0.000 76 80 0.38914 76 81 0.44410 77 81 -0.33980 8 Singlet-A 5.8030 213.66 0.0272 0.000 77 82 0.64507 77 86 -0.17840 9 Singlet-A 5.8238 212.89 0.0125 0.000 71 78 -0.10883 72 78 -0.31899 73 78 0.36345 73 79 -0.10039 74 78 0.43435 74 79 -0.11350 75 78 0.11286 10 Singlet-A 5.8789 210.90 0.0085 0.000 71 79 -0.10744 72 79 -0.31600 73 78 0.14398 73 79 0.35154 74 79 0.44378 75 78 0.10045 75 79 0.14383 PT24820.200S 2021-11-22T22:27:43.000 -101.56500 -101.56340 -19.14006 -14.37305 -14.30205 -10.25307 -10.25021 -10.24122 -10.22231 -10.21947 -10.21859 -10.20397 -10.20063 -10.19589 -10.19293 -10.19168 -10.18376 -10.17596 -10.16865 -9.47980 -9.47797 -7.24424 -7.24248 -7.23472 -7.23431 -7.23288 -7.23249 -1.04906 -1.02223 -0.91707 -0.89216 -0.88189 -0.83752 -0.80063 -0.77816 -0.75993 -0.75062 -0.73129 -0.68758 -0.64869 -0.62669 -0.60271 -0.59885 -0.57434 -0.56472 -0.54186 -0.52339 -0.51077 -0.49488 -0.48863 -0.46853 -0.46038 -0.45650 -0.44493 -0.44413 -0.43601 -0.43221 -0.42106 -0.41480 -0.41099 -0.40411 -0.38837 -0.38140 -0.37778 -0.36955 -0.36030 -0.33393 -0.33170 -0.32851 -0.32457 -0.28884 -0.28402 -0.27993 -0.27590 -0.26910 -0.25663 -0.23617 -0.03594 -0.03489 -0.01363 -0.00947 0.00200 0.00605 0.01376 0.01988 0.02217 0.02829 0.03323 0.03618 0.03951 0.04166 0.04274 0.05149 0.05410 0.05709 0.06120 0.06655 0.07006 0.07166 0.07794 0.08101 0.08809 0.09050 0.09333 0.09776 0.10170 0.10344 0.10809 0.11110 0.11470 0.11595 0.11865 0.12421 0.12590 0.13020 0.13495 0.14061 0.14342 0.14801 0.15031 0.15263 0.15734 0.15937 0.16308 0.16460 0.17144 0.17293 0.17522 0.17848 0.17979 0.18573 0.19288 0.19475 0.19768 0.20207 0.20353 0.20649 0.21074 0.21412 0.21685 0.21865 0.22301 0.22561 0.22920 0.23041 0.23350 0.23673 0.23962 0.24184 0.24482 0.24860 0.25092 0.25454 0.25474 0.25696 0.25992 0.26066 0.26654 0.27303 0.27618 0.28082 0.28397 0.28935 0.29221 0.29465 0.30290 0.30373 0.30643 0.31629 0.31879 0.32183 0.32798 0.33592 0.33846 0.34410 0.34651 0.34937 0.35398 0.36954 0.37763 0.38128 0.39516 0.40459 0.41255 0.42115 0.42913 0.43776 0.44433 0.45314 0.46017 0.46513 0.47141 0.47580 0.48135 0.48987 0.49900 0.51059 0.51316 0.52131 0.52514 0.54277 0.54966 0.55524 0.56905 0.57832 0.58476 0.58996 0.59401 0.60459 0.60998 0.61165 0.61832 0.62279 0.62975 0.63601 0.64331 0.64713 0.65087 0.65637 0.66550 0.67362 0.67746 0.67981 0.68359 0.69206 0.69740 0.70464 0.70570 0.71192 0.71733 0.72335 0.72786 0.72942 0.73633 0.74616 0.74734 0.75787 0.76280 0.76561 0.77271 0.77836 0.79179 0.79865 0.81157 0.81331 0.82233 0.83903 0.85417 0.85824 0.86251 0.86613 0.87028 0.87263 0.87765 0.88757 0.89338 0.90028 0.90494 0.91203 0.91638 0.92220 0.93319 0.93710 0.94519 0.95334 0.96101 0.96966 0.97774 0.98212 0.99631 1.00061 1.00244 1.01794 1.03069 1.03906 1.04154 1.05546 1.06855 1.08160 1.09087 1.09865 1.11135 1.13064 1.14968 1.15150 1.17382 1.17834 1.19601 1.20617 1.21772 1.22047 1.23922 1.24042 1.25605 1.25915 1.28747 1.29844 1.32191 1.32702 1.34561 1.34852 1.36341 1.38989 1.40827 1.43042 1.44078 1.46821 1.47921 1.48193 1.49939 1.51345 1.52188 1.53471 1.54831 1.55731 1.56804 1.57833 1.58355 1.58616 1.60715 1.61027 1.62090 1.62344 1.64314 1.64822 1.65826 1.66020 1.67366 1.68630 1.69742 1.70032 1.71153 1.72168 1.73557 1.73867 1.74820 1.75790 1.77122 1.77832 1.77919 1.80078 1.80772 1.81935 1.82838 1.83964 1.84797 1.85640 1.87533 1.87745 1.88218 1.89944 1.90906 1.91758 1.93657 1.94720 1.96135 1.97473 1.98688 1.99370 2.01245 2.01831 2.03253 2.06274 2.06590 2.07427 2.08723 2.09703 2.10502 2.12445 2.14499 2.15889 2.17938 2.18790 2.21259 2.22871 2.23309 2.25133 2.25889 2.26587 2.27432 2.28529 2.28880 2.29847 2.32946 2.33994 2.34208 2.35198 2.38576 2.40782 2.43144 2.44533 2.45258 2.47403 2.49022 2.50323 2.52191 2.52530 2.54400 2.55182 2.56275 2.57492 2.58520 2.59377 2.60467 2.61024 2.63064 2.64762 2.65143 2.67322 2.68841 2.69744 2.70839 2.72671 2.73089 2.74760 2.75338 2.75979 2.76323 2.77636 2.78487 2.79348 2.80729 2.81744 2.82363 2.84372 2.86386 2.87129 2.87570 2.88172 2.90082 2.91222 2.93545 2.94363 2.94980 2.95180 2.97151 2.98544 2.99235 3.01367 3.05852 3.06430 3.09962 3.11104 3.13910 3.15402 3.16182 3.19426 3.19767 3.23616 3.25507 3.26808 3.29452 3.35224 3.37762 3.39833 3.42309 3.49693 3.55116 3.57640 3.59242 3.63031 3.64156 3.66411 3.74209 3.78082 3.80582 3.83482 3.84328 3.85526 3.87016 3.95074 3.96657 3.98591 4.03846 4.04683 4.09629 4.11850 4.16839 4.22078 4.30157 4.37097 4.50465 4.76847 4.83140 4.99495 5.18408 5.26825 5.43228 5.68791 9.77432 9.82292 23.51334 23.76369 23.80370 23.83926 23.88370 23.89312 23.91704 23.95469 23.97286 24.05107 24.07178 24.15928 24.17344 24.27340 25.83944 25.94667 26.11033 26.30401 26.60413 26.76595 35.52043 35.67492 49.96657 215.76659 215.82511 1-A. Mulliken charges: 1 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 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.311522 0.372107 -0.140614 0.191012 -0.303287 0.067216 -1.019660 0.887438 -0.319210 -0.607814 -0.059300 -0.068219 -0.369749 -0.347793 -0.989007 0.422457 -0.340848 0.122600 -0.429791 0.214405 0.223451 0.223779 0.194011 0.181319 0.180739 0.186903 0.177271 0.201925 0.187883 0.164699 0.158553 0.165266 0.160737 -0.00000 -2.1462 -5.5013 1.9986 6.2341 -123.7010 -150.8559 -122.5904 9.2746 -0.7269 7.7674 8.6814 -18.4735 9.7921 9.2746 -0.7269 7.7674 -58.1910 -147.1565 1.3010 27.8922 -4.8771 16.8136 0.4198 -3.3430 32.6205 -8.0292 -3816.7053 -3704.2128 -1166.3415 6.3642 17.8208 209.0324 93.4460 -16.5059 -15.4447 -1133.8318 -819.9011 -798.4944 -35.6357 -32.5130 -1.7270 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS23 PAULAPLA 2021-11-22T00:00:00.000 0 Electronic spectrum imazalil CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.2989026 RMSD=3.526e-09 PG=C01 [X(C14H14Cl2N2O1)] 0 0.4893229273 0.4844479829 -2.8720991961 0 3.7865445737 -2.4461950368 0.2567925283 0 -1.3422813424 1.888283627 0.9530069358 0 -2.4932635878 -0.7776483763 0.3302551144 0 -2.8780118057 -1.8667448579 2.2306059999 0 -1.0603831997 1.1861743553 -0.2557972178 0 -2.2992407117 0.3403357423 -0.5873251351 0 0.1880876549 0.3253010429 -0.1401491687 0 0.9348909963 -0.0682965714 -1.2525674109 0 0.5853941424 -0.172542559 1.1045199742 0 -2.0347503943 -2.0673631926 0.1460126627 0 -2.9720359264 -0.7072128993 1.6024947361 0 -0.4427760588 2.9850935878 1.2338395408 0 2.0386466059 -0.9107560912 -1.1528931594 0 1.6807851471 -1.0160972174 1.2448689188 0 2.3943801641 -1.3745431502 0.1069709926 0 -2.2877729121 -2.7247478714 1.3193118544 0 -0.6229416578 4.123785905 0.2737584421 0 0.3453261725 4.5831841369 -0.5164133531 0 -0.939970554 1.9018393809 -1.0744068215 0 -3.178890348 0.9835381055 -0.5541582831 0 -2.2049295352 -0.0645688 -1.59419061 0 0.0153057699 0.109146186 1.9807711727 0 -1.5840959023 -2.3789547915 -0.7818939382 0 -3.3866203892 0.2022326306 2.0067515208 0 -0.7010321943 3.2926864875 2.249676021 0 0.5949979306 2.635545205 1.2333154258 0 2.5986502025 -1.19627923 -2.0329810437 0 1.9682117054 -1.3903715311 2.2185968708 0 -2.0840007809 -3.7566187943 1.5587980867 0 -1.6149949746 4.5696664211 0.2466168751 0 0.1840582734 5.4187805527 -1.1897548281 0 1.3374682077 4.1397697387 -0.5088628548 Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4893,.4844,-2.8721;3.7865,-2.4462,.2568;-1.3423,1.8883,.953;-2.4933,-.7776,.3303;-2.878,-1.8667,2.2306;-1.0604,1.1862,-.2558;-2.2992,.3403,-.5873;.1881,.3253,-.1401;.9349,-.0683,-1.2526;.5854,-.1725,1.1045;-2.0347,-2.0674,.146;-2.972,-.7072,1.6025;-.4428,2.9851,1.2338;2.0386,-.9108,-1.1529;1.6808,-1.0161,1.2449;2.3944,-1.3745,.107;-2.2878,-2.7247,1.3193;-.6229,4.1238,.2738;.3453,4.5832,-.5164;-.94,1.9018,-1.0744;-3.1789,.9835,-.5542;-2.2049,-.0646,-1.5942;.0153,.1091,1.9808;-1.5841,-2.379,-.7819;-3.3866,.2022,2.0068;-.701,3.2927,2.2497;.595,2.6355,1.2333;2.5987,-1.1963,-2.033;1.9682,-1.3904,2.2186;-2.084,-3.7566,1.5588;-1.615,4.5697,.2466;.1841,5.4188,-1.1898;1.3375,4.1398,-.5089; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/water/CONF5/opt-b3ly #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imazalil CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 997 A 883 A 883 1290 997 77 77 1680.3671459972 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 -0.0400412216 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.408355 0.000000 4.467322 6.751094 0.000000 4.554534 6.498110 2.969810 0.000000 6.550164 6.974813 4.253348 2.223847 0.000000 3.120744 6.078615 1.426055 2.500641 4.336622 0.000000 3.607915 6.746412 2.384227 1.459276 3.625868 1.536269 0.000000 2.753111 4.559347 2.445390 2.937247 4.452697 1.520907 2.527250 0.000000 1.768316 4.008054 3.725356 3.841972 5.468559 2.558978 3.327031 1.396463 0.000000 4.031670 4.016902 2.825932 3.231683 4.016662 2.530841 3.383268 1.398178 2.385137 0.000000 4.689529 5.834660 4.096083 1.381139 2.257624 3.419993 2.530761 3.278375 3.843314 3.372572 0.000000 5.781267 7.107277 3.132816 1.361168 1.322074 3.269951 2.518992 3.753568 4.880950 3.631688 2.202238 0.000000 4.897016 6.952746 1.446018 4.379405 5.519443 2.415899 3.709157 3.059466 4.171736 3.323330 5.407871 4.490678 0.000000 2.702345 2.720282 4.868276 4.770289 6.044461 3.847841 4.549985 2.445006 1.392103 2.784388 4.429160 5.721934 5.199192 0.000000 4.540996 2.730512 4.202326 4.279727 4.741087 3.823088 4.586660 2.438395 2.773423 1.389663 4.014704 4.676756 4.529808 2.426608 0.000000 3.994991 1.763237 5.032341 4.929016 5.705279 4.315584 5.045090 2.796116 2.384268 2.390050 4.483160 5.610735 5.322191 1.388849 1.390149 0.000000 5.964824 6.172833 4.723155 2.193549 1.383838 4.391215 3.609728 4.190789 4.904779 3.849023 1.368505 2.149152 6.001134 5.302855 4.321398 5.021492 0.000000 4.937442 7.912554 2.444647 5.246461 6.693359 3.016844 4.226812 3.906095 4.725470 4.539678 6.351366 5.533745 1.500278 5.870775 5.715646 6.274047 7.125115 0.000000 4.729654 7.864604 3.502814 6.124783 7.716062 3.685596 5.000052 4.277367 4.746133 5.030109 7.094600 6.594161 2.497676 5.784101 6.019761 6.331015 7.981790 1.331526 0.000000 2.698810 6.558768 2.066989 3.400801 5.374136 1.093982 2.126772 2.151935 2.725488 3.373058 4.294477 4.254673 2.597815 4.097440 4.556507 4.821642 5.380685 2.618225 3.025385 0.000000 4.367806 7.806279 2.542291 2.086636 3.996192 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7.552794 2.016159 4.843955 5.599941 3.293011 4.395364 3.912438 5.122320 3.869637 5.910528 4.644943 1.092352 6.062363 5.024769 5.996315 6.292284 2.145012 3.226686 3.611243 4.396980 5.320543 3.274199 6.491358 4.101500 0.000000 4.636034 6.079774 2.095238 4.690711 5.772954 2.656769 4.118171 2.718310 3.688618 2.811056 5.496831 4.902454 1.095061 4.511581 3.809667 4.537316 6.086913 2.149183 2.630054 2.867060 4.490704 4.808846 2.697670 5.827069 4.729957 1.773279 0.000000 2.824575 2.866434 5.827658 5.629185 6.972914 4.714127 5.332958 3.421817 2.156266 3.865896 5.193766 6.669964 6.116066 1.081518 3.408701 2.157058 6.119740 6.633460 6.385894 4.799900 6.349685 4.954562 4.948536 4.523196 7.355184 7.027081 5.419058 0.000000 5.622922 2.875721 4.828112 4.883239 4.869595 4.683332 5.392559 3.417025 3.855466 2.153244 4.558248 5.025170 5.091886 3.406162 1.082054 2.154259 4.550020 6.395499 6.767378 5.489995 6.310014 5.806049 2.473652 4.753854 5.590661 5.390442 4.366291 4.302446 0.000000 6.651428 6.154326 5.725561 3.248242 2.157175 5.363931 4.630033 4.971004 5.533643 4.491953 2.202719 3.176380 6.946215 5.696352 4.667186 5.276171 1.078719 8.117068 8.930870 6.345134 5.304004 4.856665 4.419195 2.761648 4.191657 7.216829 6.938496 6.432996 4.738659 0.000000 5.553697 8.854324 2.786247 5.419606 6.852650 3.465261 4.364732 4.627670 5.500925 5.297760 6.651051 5.614750 2.204445 6.733703 6.561968 7.171347 7.403498 1.087987 2.103629 3.052550 3.993410 5.021228 5.055830 7.024395 5.031025 2.545241 3.098139 7.496499 7.228425 8.442086 0.000000 5.222175 8.770875 4.402902 6.919119 8.611273 4.509531 5.685094 5.200502 5.538566 6.057034 7.921473 7.435414 3.491355 6.595748 7.040968 7.260597 8.872566 2.114268 1.085181 3.693998 5.602212 5.994827 6.186512 8.006085 7.083768 4.139245 3.713023 7.092270 7.820781 9.843099 2.453722 0.000000 4.434593 7.068178 3.793061 6.289644 7.832827 3.812802 5.259991 4.000900 4.292201 4.665261 7.094309 6.820770 2.745826 5.139478 5.456776 5.648359 7.975349 2.110914 1.086747 3.242669 5.510113 5.603836 4.918569 7.148696 6.644511 3.533068 2.418499 5.690952 6.198333 8.850685 3.077759 1.851982 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2622,-1.8035,2.3553;4.4407,-.6006,-.8608;-2.2895,-.0702,-.8761;-1.2111,2.1862,.7256;-.8592,3.9268,-.613;-1.5151,-.2602,.3062;-1.7875,.9415,1.2237;-.0319,-.4049,.0022;.8529,-1.0512,.868;.5121,.1886,-1.1409;.0276,2.6975,1.0601;-1.6904,2.9493,-.2945;-2.4307,-1.2519,-1.6975;2.221,-1.1253,.6215;1.8722,.1368,-1.4214;2.7105,-.523,-.5302;.2233,3.7716,.235;-3.2858,-2.2964,-1.0428;-2.8595,-3.5242,-.7535;-1.8707,-1.1482,.8371;-2.866,1.0651,1.3243;-1.3682,.7488,2.2104;-.1521,.7055,-1.8219;.6309,2.2536,1.8348;-2.6481,2.7561,-.7505;-2.8999,-.8887,-2.6146;-1.4461,-1.658,-1.9521;2.8809,-1.635,1.3102;2.2705,.6053,-2.3118;1.0709,4.438,.2034;-4.3029,-1.9947,-.8017;-3.5099,-4.2601,-.2919;-1.8426,-3.8355,-.9773; 0.3260084 0.2640450 0.1931854 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= 1.02D-06 NBF= 883 NBsUse= 880 1.00D-06 EigRej= 6.78D-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= 987 987 987 987 987 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.30301562467 -1647.35855867820 -0.055543053531 -1647.35850100674 0.000057671463 -1647.35890480519 -0.000403798457 -1647.35893339457 -0.000028589381 -1647.35893629459 -0.000002900020 -1647.35893661020 -0.000000315607 -1647.35893662619 -0.000000015992 -1647.35893662950 -0.000000003305 -1647.35893662977 -0.000000000270 -1647.35893662977 -0.000000000005 -1647.35893662972 0.000000000048 -1647.35893663 12 1.641715337086e+03 -7.238279871982e+03 2.268870208851e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772860562 LenY= 3771865556 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT24822.200S 2021-11-22T22:53:39.000 -101.56272 -101.56127 -19.13940 -14.37176 -14.30112 -10.25076 -10.24797 -10.23879 -10.22032 -10.21745 -10.21641 -10.20190 -10.19848 -10.19400 -10.19101 -10.18977 -10.18220 -10.17456 -10.16736 -9.47766 -9.47601 -7.24139 -7.23979 -7.23298 -7.23253 -7.23130 -7.23092 -1.04588 -1.01898 -0.91384 -0.88951 -0.87852 -0.83491 -0.79857 -0.77629 -0.75771 -0.74843 -0.72914 -0.68563 -0.64671 -0.62451 -0.60078 -0.59689 -0.57289 -0.56364 -0.54000 -0.52143 -0.50891 -0.49339 -0.48646 -0.46671 -0.45875 -0.45540 -0.44309 -0.44239 -0.43439 -0.43083 -0.42017 -0.41329 -0.40949 -0.40253 -0.38683 -0.37991 -0.37608 -0.36885 -0.35938 -0.33320 -0.33053 -0.32776 -0.32356 -0.28824 -0.28330 -0.27928 -0.27561 -0.26836 -0.25571 -0.23553 -0.03648 -0.03575 -0.01401 -0.01062 0.00104 0.00552 0.01289 0.01865 0.02048 0.02684 0.03188 0.03468 0.03787 0.04030 0.04145 0.04958 0.05247 0.05578 0.05954 0.06488 0.06901 0.06975 0.07624 0.07906 0.08604 0.08812 0.09126 0.09567 0.09963 0.10150 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5.34217 5.37935 5.42302 5.46917 5.48935 5.50625 5.51848 5.54380 5.57296 5.57979 5.60759 5.66655 5.69238 5.71383 5.77572 5.79398 5.81442 5.82613 5.83384 5.85903 5.87205 5.93025 5.95483 5.98535 6.00011 6.05363 6.10258 6.14204 6.15524 6.19298 6.23632 6.39486 6.46951 6.54902 6.55293 6.61103 7.10404 7.10768 7.12881 7.15390 7.16228 7.18703 7.20062 7.20333 7.22473 7.23876 7.25574 7.26813 7.28702 7.29182 7.31799 7.32748 7.34227 7.36894 7.38467 7.39886 7.41004 7.42382 7.43877 7.44731 7.45146 7.47065 7.48100 7.48931 7.51819 7.52786 7.58410 7.61590 7.62791 7.63957 7.64373 7.66444 7.68585 7.73303 7.80219 7.81171 7.83476 7.85003 7.86019 7.86682 7.87318 7.90782 7.93854 7.95820 7.98344 8.00012 8.02379 8.07643 8.12784 8.16519 8.18328 8.22753 8.27553 8.28093 8.28695 8.31590 8.39116 8.39795 8.41950 8.44569 8.47582 8.48973 8.50931 8.65033 8.79873 9.35351 10.03109 10.08928 10.44533 10.54591 10.59494 10.63447 10.67355 10.81307 11.08610 11.09453 11.38262 11.93784 14.50567 14.52848 14.62737 14.96194 15.10613 24.03059 24.11666 24.41927 24.49278 24.51293 24.54759 24.93002 24.96533 25.06612 25.35420 25.40096 25.56318 25.76616 25.78010 26.03691 26.22275 27.06181 27.25215 28.15729 28.46473 36.20177 36.32901 50.30389 216.04150 216.11628 1-A. Mulliken charges: 1 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 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.654840 -0.401213 -0.706562 -0.461663 -1.027080 0.789919 -0.432123 1.074723 0.754039 -0.261658 0.007570 0.481581 0.108254 -1.219032 -1.322895 1.335844 -0.018679 -0.109450 -0.466334 0.193806 0.190870 0.186739 0.186738 0.201087 0.215286 0.153157 0.180445 0.169299 0.173074 0.194627 0.140047 0.173605 0.170820 -0.00000 -2.2068 -5.3692 1.9417 6.1211 -123.5637 -150.2516 -122.4082 8.8780 -0.6473 7.6929 8.5108 -18.1771 9.6663 8.8780 -0.6473 7.6929 -58.9175 -145.0104 1.3996 27.7421 -4.0512 16.5837 0.4614 -2.9886 32.1275 -7.8495 -3818.0414 -3692.0322 -1166.1313 4.1483 19.1923 202.1146 91.3313 -16.6587 -14.7000 -1132.9756 -818.2075 -796.6038 -35.4261 -32.8063 -3.0125 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS23 PAULAPLA 2021-11-22T00:00:00.000 0 Single Point imazalil CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.3589366 RMSD=4.466e-09 Dipole=0.4346434,1.8407141,-1.4907957 Quadrupole=-4.4380349,5.2946672,-0.8566323,-6.4213926,10.1747884,6.6842341 PG=C01 [X(C14H14Cl2N2O1)] 0 0.4893229273 0.4844479829 -2.8720991961 0 3.7865445737 -2.4461950368 0.2567925283 0 -1.3422813424 1.888283627 0.9530069358 0 -2.4932635878 -0.7776483763 0.3302551144 0 -2.8780118057 -1.8667448579 2.2306059999 0 -1.0603831997 1.1861743553 -0.2557972178 0 -2.2992407117 0.3403357423 -0.5873251351 0 0.1880876549 0.3253010429 -0.1401491687 0 0.9348909963 -0.0682965714 -1.2525674109 0 0.5853941424 -0.172542559 1.1045199742 0 -2.0347503943 -2.0673631926 0.1460126627 0 -2.9720359264 -0.7072128993 1.6024947361 0 -0.4427760588 2.9850935878 1.2338395408 0 2.0386466059 -0.9107560912 -1.1528931594 0 1.6807851471 -1.0160972174 1.2448689188 0 2.3943801641 -1.3745431502 0.1069709926 0 -2.2877729121 -2.7247478714 1.3193118544 0 -0.6229416578 4.123785905 0.2737584421 0 0.3453261725 4.5831841369 -0.5164133531 0 -0.939970554 1.9018393809 -1.0744068215 0 -3.178890348 0.9835381055 -0.5541582831 0 -2.2049295352 -0.0645688 -1.59419061 0 0.0153057699 0.109146186 1.9807711727 0 -1.5840959023 -2.3789547915 -0.7818939382 0 -3.3866203892 0.2022326306 2.0067515208 0 -0.7010321943 3.2926864875 2.249676021 0 0.5949979306 2.635545205 1.2333154258 0 2.5986502025 -1.19627923 -2.0329810437 0 1.9682117054 -1.3903715311 2.2185968708 0 -2.0840007809 -3.7566187943 1.5587980867 0 -1.6149949746 4.5696664211 0.2466168751 0 0.1840582734 5.4187805527 -1.1897548281 0 1.3374682077 4.1397697387 -0.5088628548