Gaussian 16 GINC-DEPAZ17 PAULAPLA Optimization penconazole CONF14 water EM64L-G16RevC.01 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 74 74 502 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C13H15Cl2N3)] C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 269.06519999999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0734,-.6341,2.2223;4.4299,1.2765,-.2057;-1.2963,-1.8617,-.7252;-1.9055,-2.6754,.141;.1592,-3.4264,-.3197;-1.5607,.538,-.1641;-2.3284,1.8046,-.567;-1.8869,-.6065,-1.1322;-.0676,.7466,-.1217;-3.7959,1.7697,-.1548;.7494,.2457,.8892;.5716,1.4116,-1.1678;-4.5319,3.0433,-.5388;2.1282,.4067,.8809;1.9434,1.5839,-1.2127;-.0683,-2.3136,-.9749;2.7118,1.0769,-.1778;-.9959,-3.5908,.3483;-1.9078,.2444,.8289;-1.8533,2.6706,-.099;-2.2568,1.9625,-1.6481;-1.5232,-.3709,-2.1329;-2.9622,-.76,-1.2038;-4.3012,.912,-.6067;-3.8583,1.6251,.9276;-.0187,1.8074,-1.9843;-4.0713,3.9202,-.0802;-5.5728,3.0116,-.2151;-4.528,3.1961,-1.6193;2.7309,.0097,1.6854;2.4,2.1039,-2.0428;.611,-1.8224,-1.6536;-1.1801,-4.4253,1.0061; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2589378/Gau-16675.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2589378/" chk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF14/opt-b3l #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 penconazole CONF14 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 14 14 14 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 1 34.9688527 34.9688527 14.0030740 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 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 1.0078250 3 3 2 2 2 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 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 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7344 1.7298 1.3355 1.4457 1.3321 1.307 1.3113 1.3444 1.5349 1.5341 1.5082 1.0921 1.5247 1.093 1.0949 1.0905 1.0885 1.393 1.3946 1.5202 1.0933 1.0938 1.3882 1.3833 1.0824 1.0915 1.0905 1.0913 1.3822 1.0808 1.3851 1.0807 1.0786 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.6856 109.5962 128.1973 102.2504 101.7132 110.0945 112.8502 107.5515 109.3543 107.7992 109.0479 113.0506 108.9029 110.2157 108.7058 109.4592 106.2675 112.5305 108.0355 107.4365 110.3097 110.9033 107.4278 123.4525 119.9114 116.5509 112.243 110.5507 108.9907 109.2158 109.4576 106.1972 120.7719 116.7803 122.4445 122.564 119.3529 118.0822 111.2638 111.2683 111.4491 107.5438 107.5752 107.5408 118.6988 120.4496 120.8508 118.7068 120.2552 121.038 110.7398 122.9599 126.2748 119.1866 119.7829 121.0301 115.6872 121.3224 122.9859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 -173.1437 -0.7855 85.6936 -152.2829 -36.6618 -85.1339 36.8896 152.5107 1.2277 179.4942 172.9491 -8.7844 0.1213 -179.1231 -1.0545 -179.2503 0.578 179.8085 77.5963 -161.4653 -45.2577 -159.9169 -38.9786 77.229 -39.6038 81.3345 -162.4578 -174.228 65.0453 -53.85 61.247 -59.4797 -178.375 -57.182 -177.9086 63.196 137.4654 -46.01 -99.6343 76.8902 18.0136 -165.4619 178.898 -58.8887 57.475 57.8479 -179.9387 -63.575 -57.8287 64.3846 -179.2517 -1.8346 177.4805 -178.467 0.848 -177.2265 2.4209 -0.4678 179.1796 -58.6948 -178.6004 61.3727 178.3367 58.4311 -61.5958 62.4603 -57.4453 -177.4722 178.6382 -1.0327 -0.7026 179.6265 -0.045 179.8841 -179.6967 0.2325 -179.6391 0.1458 0.0304 179.8153 179.9985 0.2149 0.07 -179.7137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 520 A 502 A 802 520 1572.8204241267 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= 502 RedAO= T EigKep= 2.40D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.90D-07 NBFU= 499 Berny optimization. local minimum Step number 16 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00370 0.00476 0.00498 0.00613 0.01017 0.01424 0.01668 0.02213 0.02241 0.02268 0.02283 0.02304 0.02309 0.02322 0.02419 0.02650 0.02681 0.03571 0.03623 0.03709 0.04342 0.04423 0.04810 0.04898 0.05143 0.05288 0.05568 0.05609 0.06089 0.06324 0.08388 0.08529 0.09721 0.12182 0.12372 0.12994 0.15455 0.15883 0.15987 0.16000 0.16002 0.16023 0.16027 0.16050 0.16342 0.18101 0.19704 0.21926 0.22389 0.23080 0.23260 0.24224 0.24725 0.24957 0.25077 0.25987 0.27567 0.28492 0.29242 0.29845 0.30358 0.30634 0.32206 0.32711 0.34294 0.34367 0.34455 0.34482 0.34624 0.34664 0.34747 0.34777 0.34937 0.35017 0.35761 0.35867 0.35914 0.36170 0.36199 0.37172 0.40709 0.43200 0.44720 0.47414 0.48025 0.48079 0.49745 0.49928 0.53090 0.55014 0.59806 0.63778 -1.11674731e-09 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 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.34289 3.33330 2.57285 2.75971 2.53813 2.49751 2.51104 2.57327 2.91686 2.91905 2.86871 2.06143 2.89643 2.06890 2.07092 2.06106 2.05659 2.64448 2.65018 2.89141 2.06893 2.07141 2.63462 2.62527 2.04677 2.06920 2.06717 2.06916 2.62084 2.04343 2.62745 2.04505 2.03763 2.03877 2.12290 1.90991 2.24039 1.79251 1.78985 1.92708 1.96601 1.87914 1.91413 1.87476 1.90000 1.98440 1.89019 1.91712 1.89887 1.90988 1.85903 1.96003 1.87800 1.87043 1.92519 1.93412 1.89353 2.15945 2.09238 2.03010 1.95614 1.92341 1.90187 1.90675 1.91472 1.85839 2.11234 2.02751 2.14326 2.14024 2.07570 2.06720 1.93812 1.94302 1.93758 1.88188 1.87934 1.88124 2.06427 2.10595 2.11294 2.06862 2.10706 2.10749 1.92803 2.14322 2.21188 2.07666 2.08673 2.11979 2.00428 2.12519 2.15368 -3.01708 -0.01499 1.47125 -2.69005 -0.65667 -1.50231 0.61957 2.65296 0.01980 -3.13243 3.00982 -0.14241 0.00577 -3.12759 -0.01505 3.13770 0.00556 3.13876 1.29210 -2.87835 -0.85458 -2.84457 -0.73183 1.29194 -0.74960 1.36313 -2.89628 -3.02175 1.16674 -0.93052 1.08497 -1.00972 -3.10698 -0.97733 -3.07203 1.11390 2.33918 -0.85821 -1.79027 1.29552 0.25629 -2.94110 3.12796 -1.02778 1.00541 1.02009 -3.13565 -1.10246 -1.00459 1.12286 -3.12714 -0.02588 3.10256 -3.11350 0.01494 -3.10162 0.02976 -0.01180 3.11958 -1.03309 -3.13016 1.05713 3.11314 1.01608 -1.07981 1.08207 -1.01500 -3.11089 3.11971 -0.01504 -0.00933 3.13911 0.00321 3.14057 -3.12822 0.00914 -3.13796 -0.00014 -0.00324 3.13458 3.14087 0.00307 0.00351 -3.13429 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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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0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00006 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 3.34290 3.33330 2.57285 2.75971 2.53813 2.49751 2.51103 2.57328 2.91687 2.91905 2.86871 2.06143 2.89643 2.06890 2.07091 2.06105 2.05659 2.64448 2.65018 2.89141 2.06893 2.07141 2.63461 2.62527 2.04677 2.06920 2.06717 2.06916 2.62083 2.04343 2.62745 2.04505 2.03763 2.03877 2.12290 1.90992 2.24039 1.79250 1.78985 1.92706 1.96603 1.87913 1.91414 1.87476 1.89998 1.98439 1.89020 1.91712 1.89888 1.90987 1.85903 1.96003 1.87799 1.87043 1.92519 1.93412 1.89353 2.15945 2.09238 2.03010 1.95614 1.92341 1.90186 1.90675 1.91472 1.85839 2.11234 2.02751 2.14327 2.14024 2.07571 2.06720 1.93812 1.94302 1.93758 1.88188 1.87935 1.88124 2.06427 2.10595 2.11294 2.06862 2.10706 2.10749 1.92803 2.14322 2.21188 2.07666 2.08673 2.11979 2.00429 2.12519 2.15368 -3.01701 -0.01487 1.47129 -2.69001 -0.65662 -1.50232 0.61956 2.65294 0.01969 -3.13248 3.00976 -0.14241 0.00566 -3.12762 -0.01501 3.13767 0.00561 3.13873 1.29210 -2.87834 -0.85456 -2.84455 -0.73181 1.29197 -0.74959 1.36315 -2.89626 -3.02180 1.16670 -0.93056 1.08490 -1.00979 -3.10705 -0.97740 -3.07209 1.11384 2.33925 -0.85814 -1.79020 1.29560 0.25637 -2.94102 3.12801 -1.02773 1.00546 1.02013 -3.13560 -1.10242 -1.00455 1.12290 -3.12710 -0.02585 3.10252 -3.11347 0.01490 -3.10162 0.02977 -0.01179 3.11959 -1.03310 -3.13016 1.05713 3.11314 1.01607 -1.07982 1.08206 -1.01501 -3.11090 3.11970 -0.01509 -0.00927 3.13913 0.00322 3.14058 -3.12821 0.00914 -3.13798 -0.00018 -0.00322 3.13458 3.14086 0.00308 0.00350 -3.13428 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000361 0.000085 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.471687e-09 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 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.769 1.7639 1.3615 1.4604 1.3431 1.3216 1.3288 1.3617 1.5435 1.5447 1.5181 1.0909 1.5327 1.0948 1.0959 1.0907 1.0883 1.3994 1.4024 1.5301 1.0948 1.0961 1.3942 1.3892 1.0831 1.095 1.0939 1.0949 1.3869 1.0813 1.3904 1.0822 1.0783 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.633 109.4299 128.3648 102.7034 102.551 110.4134 112.6442 107.6666 109.6715 107.4157 108.8617 113.698 108.2998 109.8428 108.7972 109.428 106.5146 112.3012 107.6012 107.168 110.3053 110.8171 108.4914 123.7275 119.8843 116.3164 112.0785 110.2034 108.9689 109.2487 109.7055 106.478 121.0283 116.1677 122.8 122.6265 118.9291 118.4419 111.0462 111.3271 111.0149 107.8237 107.6785 107.7873 118.274 120.6621 121.0627 118.5232 120.7258 120.7505 110.4679 122.7972 126.7316 118.984 119.5608 121.4548 114.8368 121.7646 123.3969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 -172.8662 -0.8591 84.2962 -154.1287 -37.6244 -86.0763 35.4989 152.0032 1.1344 -179.4752 172.4498 -8.1597 0.3304 -179.1974 -0.8625 179.7768 0.3186 179.8378 74.0321 -164.9172 -48.9636 -162.9817 -41.9309 74.0227 -42.9491 78.1017 -165.9447 -173.1336 66.8495 -53.3146 62.1641 -57.8528 -178.0169 -55.9972 -176.0141 63.8218 134.0252 -49.1719 -102.5748 74.228 14.6845 -168.5126 179.2188 -58.8874 57.6055 58.4468 -179.6594 -63.1665 -57.5586 64.3352 -179.1719 -1.4829 177.7636 -178.3904 0.856 -177.7096 1.7052 -0.6759 178.7389 -59.1919 -179.3449 60.5693 178.3699 58.217 -61.8688 61.9979 -58.155 -178.2408 178.7461 -0.8618 -0.5344 179.8577 0.1837 179.9414 -179.2338 0.5239 -179.7917 -0.008 -0.1854 179.5982 179.9585 0.1761 0.2009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0387798286 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 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0734,-.6341,2.2223;4.4299,1.2765,-.2057;-1.2963,-1.8617,-.7252;-1.9055,-2.6754,.141;.1592,-3.4264,-.3197;-1.5607,.538,-.164;-2.3284,1.8046,-.567;-1.8869,-.6065,-1.1322;-.0676,.7466,-.1217;-3.7959,1.7697,-.1548;.7494,.2457,.8892;.5716,1.4116,-1.1678;-4.5319,3.0433,-.5388;2.1282,.4067,.8808;1.9434,1.5839,-1.2127;-.0683,-2.3136,-.9749;2.7118,1.0769,-.1778;-.9959,-3.5908,.3483;-1.9078,.2444,.8289;-1.8533,2.6706,-.099;-2.2568,1.9625,-1.6481;-1.5232,-.3709,-2.1329;-2.9622,-.76,-1.2038;-4.3012,.912,-.6067;-3.8583,1.6251,.9276;-.0187,1.8074,-1.9843;-4.0713,3.9202,-.0802;-5.5728,3.0116,-.2151;-4.528,3.1962,-1.6193;2.7309,.0097,1.6854;2.4,2.1039,-2.0428;.611,-1.8224,-1.6536;-1.1801,-4.4254,1.0061; 0.000000 5.340808 0.000000 3.474247 6.550307 0.000000 3.523436 7.474905 1.335482 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5.972146 3.743614 2.906003 2.264147 2.593636 3.954615 4.564968 4.890509 0.000000 6.574749 8.981549 6.474075 6.961672 8.531054 4.238061 2.796775 5.155032 5.146963 2.177937 6.153568 5.464118 1.094972 7.217862 6.626169 7.515865 7.403319 8.165450 4.392179 2.563751 3.106533 5.436174 4.945185 3.072809 2.525153 5.056974 0.000000 7.213324 10.232794 6.522496 6.799026 8.662655 4.747817 3.495743 5.249958 5.997930 2.180636 7.037002 6.469702 1.093897 8.257881 7.767470 7.732550 8.557784 8.095728 4.776006 3.759612 3.770849 5.620285 4.682083 2.497202 2.504435 6.000085 1.768850 0.000000 7.140503 9.278602 6.097160 6.712923 8.264864 4.252889 2.807064 4.668376 5.303166 2.177528 6.541976 5.419299 1.094950 7.631773 6.672599 7.154382 7.665492 7.960177 4.681706 3.126693 2.578324 4.709641 4.298155 2.516343 3.077828 4.738727 1.768065 1.768423 0.000000 2.803997 2.866680 5.148098 5.674249 4.881642 4.728722 5.828437 5.509945 3.427402 7.052444 2.156541 3.859044 8.208036 1.081335 3.404823 4.633902 2.154146 5.482147 4.738564 5.573484 6.286276 5.777973 6.492571 7.507767 6.901314 4.941991 8.056677 9.086854 8.580739 0.000000 5.622454 2.878080 5.597482 6.830944 6.250373 4.681557 5.011597 5.165192 3.426183 6.539891 3.855323 2.153461 7.212262 3.402998 1.082193 5.195774 2.154758 7.101159 5.527648 4.820141 4.666868 4.632174 6.149913 6.962059 7.037243 2.458120 7.102650 8.289747 7.025589 4.299637 0.000000 4.222059 5.234002 2.129687 3.234552 2.154560 3.570053 4.847403 2.847313 3.117169 5.912778 3.376991 3.290113 7.213310 3.809320 3.724965 1.078268 3.951585 3.156220 4.109270 5.428615 4.804553 2.632339 3.770677 5.721141 6.239653 3.675522 7.640247 8.015530 7.214135 4.480505 4.354809 0.000000 4.302437 8.211047 3.135822 2.100449 2.153030 5.151231 6.569707 4.484820 5.464411 6.857873 5.151931 6.512771 8.377594 5.964641 7.187516 3.141191 6.928146 1.078869 4.738979 7.229335 7.075006 5.189963 4.683249 6.443410 6.616660 7.021188 8.927993 8.767251 8.792233 6.081375 8.097821 4.169701 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2865,.9758,2.1983;-4.6208,-1.1142,-.2456;1.33,1.7494,-.9253;1.9395,2.6707,-.1294;-.0608,3.4455,-.8446;1.4373,-.5543,.03;2.171,-1.9063,-.0984;1.8756,.4058,-1.098;-.0731,-.7052,.0146;3.6442,-1.8499,.3206;-.9276,-.0607,.9161;-.6883,-1.4747,-.9835;4.3298,-3.2122,.197;-2.3156,-.1773,.8562;-2.0673,-1.6132,-1.0792;.139,2.2234,-1.3264;-2.8665,-.9582,-.1489;1.0694,3.6654,-.1175;1.7371,-.1036,.9771;1.6535,-2.6391,.5291;2.0988,-2.2722,-1.1289;1.5356,.0336,-2.0652;2.9594,.5003,-1.1261;4.1832,-1.118,-.2897;3.7068,-1.4973,1.3566;-.0675,-1.9753,-1.7164;3.8305,-3.9617,.8199;5.3767,-3.1606,.5098;4.307,-3.5709,-.8373;-2.9435,.3346,1.5725;-2.5096,-2.2142,-1.8629;-.5292,1.663,-1.9604;1.2582,4.5786,.4251; 0.3958062 0.2509776 0.1878589 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= 516 516 516 516 516 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= 502 RedAO= T EigKep= 2.55D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.99D-07 NBFU= 499 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= 516 516 516 516 516 MxSgAt= 33 MxSgA2= 33. 1 1.09826654e+00 -2.21641491e+00 -1.14959938e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 7 7 7 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 1 -0.004662992 -0.007466600 0.012210211 0.015185276 0.001840190 -0.000286748 -0.000409385 0.009270765 -0.008264911 -0.015933474 -0.001566737 0.008798422 0.011292013 -0.010138519 0.002049115 -0.000929117 0.001368715 0.002610356 -0.000480663 0.001999673 -0.000916358 -0.005881737 0.003219953 -0.006557430 -0.001791093 0.001298712 -0.000514069 -0.001878840 -0.001477160 0.001109542 0.002870185 0.003935782 -0.004824787 -0.001487721 0.002536768 -0.004326923 -0.002444644 0.002522978 -0.000418657 0.003171227 -0.001777591 0.003763667 0.000560674 0.002510718 -0.004042224 0.009880119 0.008066510 -0.012714028 -0.007467613 -0.001085540 0.000221645 -0.001486019 -0.016228133 0.011376228 0.000306636 -0.000164524 -0.000688836 0.000712352 0.000657759 0.000819413 0.000317124 -0.000099340 -0.000768324 0.001376058 0.000279910 -0.000070305 -0.000436601 -0.000251112 0.000851244 0.000020891 -0.001288483 -0.000830868 0.000214156 -0.000299563 0.001707806 -0.000839166 -0.000296287 -0.000170769 0.001300583 0.001787131 0.001015457 -0.002415579 -0.000029301 0.000640379 0.000411019 0.000085931 -0.002522761 0.000366793 -0.000322863 0.000434551 0.001222947 0.000479983 -0.000607522 -0.000559810 0.001109838 0.000359778 -0.000103599 -0.000479562 0.000557708 0.016228133 0.004764208 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1589.34303150931 -1589.34305403418 -0.000022524864 -1589.34305413759 -0.000000103409 -1589.34305418412 -0.000000046536 -1589.34305419375 -0.000000009633 -1589.34305419642 -0.000000002663 -1589.34305419637 0.000000000047 -1589.34305419645 -0.000000000081 -1589.34305419650 -0.000000000048 -1589.34305420 9 1.584200339401e+03 -6.852075484124e+03 2.122632934497e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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) PT77240.600S 2021-07-27T19:39:09.000 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 N N N 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 H 0.132410 0.369875 0.172548 -0.227882 -0.242630 0.417614 -0.663931 -0.656569 0.594146 -0.160536 -0.291205 -0.497761 -0.653527 -0.260327 -0.818145 -0.134490 0.413731 -0.105945 0.195668 0.171185 0.167735 0.222381 0.202954 0.141124 0.149439 0.178189 0.143497 0.147360 0.143828 0.194977 0.184231 0.200276 0.169778 -0.00000 -101.56256 -101.56033 -14.40372 -14.34452 -14.31403 -10.24975 -10.24811 -10.24032 -10.22280 -10.21662 -10.20218 -10.19838 -10.19184 -10.19027 -10.18876 -10.16414 -10.15907 -10.15043 -9.47712 -9.47526 -7.24162 -7.23971 -7.23204 -7.23166 -7.23018 -7.22974 -1.08698 -0.91710 -0.91055 -0.88034 -0.85478 -0.83600 -0.80969 -0.76764 -0.75436 -0.73307 -0.69403 -0.64279 -0.63369 -0.62440 -0.60351 -0.58954 -0.57425 -0.54002 -0.51899 -0.49978 -0.48873 -0.47559 -0.46603 -0.45406 -0.44549 -0.44184 -0.42974 -0.42519 -0.41605 -0.41161 -0.39789 -0.39012 -0.38378 -0.37012 -0.36587 -0.35449 -0.34208 -0.33705 -0.33338 -0.32721 -0.32581 -0.32223 -0.31701 -0.29749 -0.29577 -0.27574 -0.26555 -0.25226 -0.03604 -0.03092 -0.01054 -0.00748 0.00576 0.01313 0.01687 0.01950 0.02603 0.03251 0.03469 0.03991 0.04134 0.04198 0.05222 0.05744 0.05823 0.06237 0.06565 0.06838 0.07092 0.07999 0.08555 0.08661 0.08947 0.09243 0.09737 0.10307 0.10820 0.10942 0.11602 0.11728 0.12215 0.12559 0.12610 0.12890 0.13125 0.13723 0.14351 0.15097 0.15224 0.15824 0.16021 0.16286 0.16403 0.16890 0.17386 0.17753 0.17871 0.18277 0.18856 0.19136 0.19505 0.19651 0.19755 0.20042 0.20698 0.21043 0.21361 0.21570 0.22033 0.22331 0.23001 0.23088 0.23129 0.23291 0.23418 0.23938 0.24245 0.24663 0.24916 0.25137 0.25379 0.25774 0.26102 0.26495 0.26646 0.27079 0.27454 0.27858 0.28289 0.28432 0.28980 0.29123 0.29600 0.30130 0.30398 0.31142 0.31385 0.32191 0.32586 0.32991 0.33621 0.33809 0.34695 0.35157 0.35437 0.36430 0.37273 0.37387 0.37988 0.39722 0.42105 0.42389 0.42474 0.43180 0.43913 0.44610 0.45209 0.46231 0.46990 0.47567 0.47925 0.49086 0.49553 0.50465 0.51172 0.52405 0.52913 0.53952 0.55726 0.56019 0.56757 0.57365 0.58053 0.59459 0.59657 0.60299 0.61301 0.61652 0.62228 0.63261 0.63674 0.64806 0.65396 0.65746 0.66062 0.66411 0.66849 0.67554 0.68616 0.68769 0.68820 0.70162 0.70422 0.70847 0.71390 0.72216 0.72861 0.73365 0.74144 0.74549 0.75229 0.76076 0.76461 0.77022 0.77519 0.78895 0.79211 0.80379 0.81116 0.82296 0.83146 0.84351 0.84913 0.85459 0.85689 0.86331 0.86579 0.87426 0.87808 0.87988 0.88612 0.89678 0.90852 0.91326 0.91832 0.93324 0.93608 0.94323 0.95562 0.96268 0.96503 0.96947 0.98309 1.00018 1.00304 1.00477 1.02110 1.02744 1.03306 1.03930 1.06170 1.06713 1.08226 1.10107 1.10923 1.11753 1.13315 1.13687 1.15115 1.17195 1.19093 1.20766 1.21260 1.22966 1.23797 1.25221 1.25921 1.27222 1.29738 1.30474 1.31545 1.33097 1.33421 1.33513 1.34688 1.36094 1.37855 1.40423 1.43311 1.46435 1.46937 1.48883 1.49981 1.50157 1.52315 1.53312 1.54846 1.55309 1.55957 1.56953 1.57916 1.59316 1.59637 1.60447 1.62052 1.62589 1.63084 1.64180 1.64923 1.65997 1.68179 1.68817 1.69875 1.70261 1.70623 1.71941 1.73316 1.74035 1.74281 1.75983 1.76764 1.77453 1.78400 1.79757 1.80711 1.81800 1.83135 1.85467 1.86382 1.86974 1.88679 1.88999 1.90823 1.92786 1.93660 1.94576 1.95498 1.97254 1.97738 1.99523 2.00217 2.01222 2.02462 2.04781 2.06285 2.07298 2.10394 2.12575 2.13877 2.14542 2.16661 2.17808 2.18740 2.21571 2.23827 2.24245 2.25672 2.27148 2.28130 2.29388 2.30163 2.32104 2.32571 2.33988 2.34869 2.36261 2.37269 2.38142 2.39270 2.41168 2.42379 2.44010 2.44538 2.46087 2.47442 2.48300 2.50449 2.52869 2.53286 2.54716 2.55591 2.56351 2.56612 2.57222 2.59662 2.60262 2.60878 2.61832 2.63459 2.64794 2.65508 2.66232 2.68069 2.68829 2.70286 2.71051 2.71716 2.73285 2.74731 2.75010 2.76064 2.77006 2.78240 2.79154 2.81393 2.82829 2.82930 2.83595 2.84293 2.85644 2.87477 2.88357 2.89021 2.90848 2.91666 2.93109 2.93890 2.95965 2.98235 3.00656 3.01763 3.04644 3.07290 3.07737 3.12095 3.12560 3.13986 3.17491 3.18657 3.22347 3.23779 3.25841 3.35818 3.36507 3.46693 3.50333 3.52709 3.54979 3.57133 3.64266 3.67193 3.69018 3.78884 3.79160 3.80344 3.82103 3.83222 3.84544 3.85829 3.86564 3.88948 3.95493 3.99030 4.02216 4.07960 4.14055 4.15338 4.18660 4.28568 4.33422 4.40237 4.46663 4.64108 4.81044 4.82777 5.08881 5.43829 9.77387 9.83695 23.51095 23.85311 23.88159 23.89442 23.90979 23.93478 23.94075 23.94998 23.95794 23.98140 24.04617 24.07227 24.15783 25.83867 26.03373 26.10648 26.32716 26.61255 26.77790 35.47838 35.53799 35.67395 215.76613 215.84136 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 N N N 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 H 0.136709 0.375632 0.184874 -0.242318 -0.256358 0.373017 -0.675656 -0.671484 0.578652 -0.152755 -0.299880 -0.488513 -0.660558 -0.232786 -0.804405 -0.139960 0.432067 -0.090984 0.193868 0.169828 0.166676 0.221367 0.202678 0.142170 0.150456 0.180382 0.145075 0.148663 0.144738 0.198699 0.187340 0.204219 0.178549 -0.00000 1.09015332e+00 -2.25861999e+00 -1.22409051e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7709 -5.7408 -3.1113 7.0933 -129.3912 -135.2656 -116.9982 -3.6664 -3.0971 7.2791 -2.1728 -8.0473 10.2201 -3.6664 -3.0971 7.2791 25.0289 -36.7988 -12.9246 8.1064 -8.4421 0.4847 -2.5193 -8.6589 19.1237 -6.9567 -4698.3173 -2900.2074 -865.8255 -70.8481 -35.4617 117.2527 151.1041 1.2219 31.8918 -1301.7284 -882.2707 -609.5431 19.5149 12.5269 12.4792 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1589.3430542 5.97E-9 4.736E-6 -1.6652527,-7.4817005,9.1469532,-1.937338,2.3124149,-3.1277019 C01 [X(C13H15Cl2N3)] -1.104577 1.9985026 -1.6043981 0.000001630 -0.000009551 -0.000003433 0.000000654 -0.000001237 -0.000001759 0.000002746 0.000004416 -0.000001708 -0.000004798 -0.000006440 -0.000013151 0.000001485 0.000001939 -0.000011940 0.000001771 -0.000000554 -0.000000273 -0.000001202 0.000001851 0.000005097 -0.000001101 0.000003416 -0.000000728 -0.000000238 -0.000004673 0.000003600 0.000001401 -0.000000944 0.000005955 0.000000529 0.000002296 -0.000003893 0.000001223 0.000002973 0.000000275 0.000000099 0.000001945 0.000010100 0.000002521 -0.000007926 -0.000003833 -0.000000981 0.000001875 0.000001268 -0.000002763 -0.000002159 -0.000013127 -0.000002117 -0.000000619 0.000001017 0.000000204 0.000002110 -0.000009633 0.000001134 -0.000002841 0.000000332 0.000000458 -0.000001181 0.000006978 -0.000001505 0.000003681 0.000006377 -0.000001970 0.000004859 -0.000001272 -0.000000934 0.000002778 -0.000001551 0.000000134 0.000001131 0.000004028 0.000001592 -0.000002920 0.000005600 -0.000000460 0.000004650 0.000003766 0.000000837 -0.000000791 0.000012777 0.000000725 0.000000245 0.000011239 -0.000000457 0.000004159 0.000011253 0.000001372 -0.000006169 -0.000003777 -0.000001097 0.000004432 0.000002547 -0.000001236 0.000003030 -0.000008036 0.000000344 -0.000003781 -0.000014094 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1025,-.5724,2.3002;4.4834,1.3198,-.2205;-1.3114,-1.877,-.7439;-1.9289,-2.6951,.1523;.1347,-3.4779,-.3392;-1.5559,.5366,-.1562;-2.331,1.8198,-.5239;-1.8961,-.6003,-1.145;-.0535,.751,-.1214;-3.8218,1.7609,-.1729;.7739,.2879,.9079;.5864,1.3891,-1.1939;-4.5495,3.0572,-.5351;2.1578,.4562,.8981;1.9625,1.5733,-1.2428;-.0837,-2.352,-1.0103;2.7334,1.1016,-.1862;-1.0246,-3.6368,.3573;-1.89,.22,.8328;-1.876,2.6609,.0092;-2.2163,2.0301,-1.5933;-1.5179,-.3624,-2.1399;-2.9725,-.7465,-1.2108;-4.2992,.9224,-.6902;-3.9277,1.5651,.9004;-.0116,1.7458,-2.0235;-4.113,3.9131,-.0099;-5.6093,3.0061,-.269;-4.4837,3.2575,-1.6096;2.7641,.0862,1.7134;2.4243,2.0693,-2.0864;.597,-1.8635,-1.6891;-1.2088,-4.4659,1.0226; Gaussian 16 GINC-DEPAZ17 PAULAPLA Optimization penconazole CONF14 water EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] 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 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1025,-.5724,2.3002;4.4834,1.3198,-.2205;-1.3114,-1.877,-.7439;-1.9289,-2.6951,.1523;.1347,-3.4779,-.3392;-1.5559,.5366,-.1562;-2.331,1.8198,-.5239;-1.8961,-.6003,-1.145;-.0535,.751,-.1214;-3.8218,1.7609,-.1729;.7739,.2879,.9079;.5864,1.3891,-1.1939;-4.5495,3.0572,-.5351;2.1578,.4562,.8981;1.9625,1.5733,-1.2428;-.0837,-2.352,-1.0103;2.7334,1.1016,-.1862;-1.0246,-3.6368,.3573;-1.89,.22,.8328;-1.876,2.6609,.0092;-2.2163,2.0301,-1.5933;-1.5179,-.3624,-2.1399;-2.9725,-.7465,-1.2108;-4.2992,.9224,-.6902;-3.9277,1.5651,.9004;-.0116,1.7458,-2.0235;-4.113,3.9131,-.0099;-5.6093,3.0061,-.269;-4.4837,3.2575,-1.6096;2.7641,.0862,1.7134;2.4243,2.0693,-2.0864;.597,-1.8635,-1.6891;-1.2088,-4.4659,1.0226; Optimization penconazole CONF14 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 14 14 14 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 1 34.9688527 34.9688527 14.0030740 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 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 1.0078250 3 3 2 2 2 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 1 14.2400000 14.2400000 4.5500000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF14/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 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.769 1.7639 1.3615 1.4604 1.3431 1.3216 1.3288 1.3617 1.5435 1.5447 1.5181 1.0909 1.5327 1.0948 1.0959 1.0907 1.0883 1.3994 1.4024 1.5301 1.0948 1.0961 1.3942 1.3892 1.0831 1.095 1.0939 1.0949 1.3869 1.0813 1.3904 1.0822 1.0783 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 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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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 -172.8662 -0.8591 84.2962 -154.1287 -37.6244 -86.0763 35.4989 152.0032 1.1344 -179.4752 172.4498 -8.1597 0.3304 -179.1974 -0.8625 179.7768 0.3186 179.8378 74.0321 -164.9172 -48.9636 -162.9817 -41.9309 74.0227 -42.9491 78.1017 -165.9447 -173.1336 66.8495 -53.3146 62.1641 -57.8528 -178.0169 -55.9972 -176.0141 63.8218 134.0252 -49.1719 -102.5748 74.228 14.6845 -168.5126 179.2188 -58.8874 57.6055 58.4468 -179.6594 -63.1665 -57.5586 64.3352 -179.1719 -1.4829 177.7636 -178.3904 0.856 -177.7096 1.7052 -0.6759 178.7389 -59.1919 -179.3449 60.5693 178.3699 58.217 -61.8688 61.9979 -58.155 -178.2408 178.7461 -0.8618 -0.5344 179.8577 0.1837 179.9414 -179.2338 0.5239 -179.7917 -0.008 -0.1854 179.5982 179.9585 0.1761 0.2009 -179.5815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00173 0.00259 0.00327 0.00398 0.00536 0.00674 0.01036 0.01418 0.01667 0.01751 0.02039 0.02237 0.02405 0.02489 0.02680 0.02896 0.03122 0.03567 0.03708 0.03784 0.03869 0.03925 0.04339 0.04482 0.04524 0.04630 0.04901 0.05025 0.05602 0.05866 0.07103 0.07328 0.07456 0.08365 0.10148 0.11111 0.11403 0.11914 0.11955 0.11992 0.12349 0.12461 0.12694 0.13773 0.14937 0.15303 0.15736 0.16276 0.17055 0.17824 0.18517 0.19654 0.20452 0.20687 0.22397 0.22417 0.23702 0.24580 0.24941 0.25227 0.25287 0.27233 0.29008 0.29482 0.30958 0.31979 0.32385 0.32474 0.32802 0.32965 0.33039 0.33290 0.33540 0.34060 0.34229 0.34902 0.35237 0.35672 0.36242 0.36491 0.36912 0.37083 0.37414 0.38120 0.40192 0.41898 0.41924 0.44291 0.46446 0.48527 0.48843 0.50511 0.54816 Angle between quadratic step and forces= 69.51 degrees. 1 2 0.00011477 0.00000001 0.00000001 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 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.34289 3.33330 2.57285 2.75971 2.53813 2.49751 2.51104 2.57327 2.91686 2.91905 2.86871 2.06143 2.89643 2.06890 2.07092 2.06106 2.05659 2.64448 2.65018 2.89141 2.06893 2.07141 2.63462 2.62527 2.04677 2.06920 2.06717 2.06916 2.62084 2.04343 2.62745 2.04505 2.03763 2.03877 2.12290 1.90991 2.24039 1.79251 1.78985 1.92708 1.96601 1.87914 1.91413 1.87476 1.90000 1.98440 1.89019 1.91712 1.89887 1.90988 1.85903 1.96003 1.87800 1.87043 1.92519 1.93412 1.89353 2.15945 2.09238 2.03010 1.95614 1.92341 1.90187 1.90675 1.91472 1.85839 2.11234 2.02751 2.14326 2.14024 2.07570 2.06720 1.93812 1.94302 1.93758 1.88188 1.87934 1.88124 2.06427 2.10595 2.11294 2.06862 2.10706 2.10749 1.92803 2.14322 2.21188 2.07666 2.08673 2.11979 2.00428 2.12519 2.15368 -3.01708 -0.01499 1.47125 -2.69005 -0.65667 -1.50231 0.61957 2.65296 0.01980 -3.13243 3.00982 -0.14241 0.00577 -3.12759 -0.01505 3.13770 0.00556 3.13876 1.29210 -2.87835 -0.85458 -2.84457 -0.73183 1.29194 -0.74960 1.36313 -2.89628 -3.02175 1.16674 -0.93052 1.08497 -1.00972 -3.10698 -0.97733 -3.07203 1.11390 2.33918 -0.85821 -1.79027 1.29552 0.25629 -2.94110 3.12796 -1.02778 1.00541 1.02009 -3.13565 -1.10246 -1.00459 1.12286 -3.12714 -0.02588 3.10256 -3.11350 0.01494 -3.10162 0.02976 -0.01180 3.11958 -1.03309 -3.13016 1.05713 3.11314 1.01608 -1.07981 1.08207 -1.01500 -3.11089 3.11971 -0.01504 -0.00933 3.13911 0.00321 3.14057 -3.12822 0.00914 -3.13796 -0.00014 -0.00324 3.13458 3.14087 0.00307 0.00351 -3.13429 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00006 0.00008 0.00008 0.00007 0.00003 0.00003 0.00003 -0.00006 -0.00003 -0.00002 0.00000 -0.00005 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00007 0.00008 0.00009 0.00008 0.00009 0.00009 0.00008 0.00009 0.00010 -0.00002 -0.00003 -0.00002 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 0.00012 0.00013 0.00011 0.00011 0.00012 0.00012 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 0.00008 0.00009 0.00008 0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00006 0.00008 0.00008 0.00007 0.00003 0.00003 0.00003 -0.00006 -0.00003 -0.00002 0.00000 -0.00005 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00007 0.00008 0.00009 0.00008 0.00009 0.00009 0.00008 0.00009 0.00010 -0.00002 -0.00003 -0.00002 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 0.00012 0.00013 0.00011 0.00011 0.00012 0.00012 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 0.00008 0.00009 0.00008 0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 3.34290 3.33330 2.57286 2.75971 2.53813 2.49751 2.51103 2.57328 2.91687 2.91905 2.86871 2.06143 2.89643 2.06890 2.07091 2.06106 2.05659 2.64448 2.65019 2.89141 2.06893 2.07141 2.63462 2.62527 2.04677 2.06920 2.06717 2.06915 2.62083 2.04343 2.62745 2.04505 2.03763 2.03877 2.12290 1.90991 2.24039 1.79251 1.78985 1.92705 1.96603 1.87913 1.91414 1.87477 1.89999 1.98439 1.89020 1.91712 1.89888 1.90988 1.85903 1.96004 1.87799 1.87043 1.92518 1.93412 1.89353 2.15945 2.09238 2.03010 1.95614 1.92341 1.90186 1.90675 1.91472 1.85839 2.11234 2.02750 2.14327 2.14023 2.07570 2.06720 1.93812 1.94302 1.93758 1.88188 1.87935 1.88124 2.06427 2.10595 2.11295 2.06862 2.10706 2.10749 1.92803 2.14322 2.21188 2.07666 2.08673 2.11979 2.00428 2.12519 2.15368 -3.01706 -0.01493 1.47132 -2.68998 -0.65659 -1.50228 0.61961 2.65299 0.01974 -3.13247 3.00979 -0.14241 0.00572 -3.12761 -0.01502 3.13770 0.00557 3.13875 1.29217 -2.87827 -0.85449 -2.84449 -0.73175 1.29203 -0.74952 1.36322 -2.89619 -3.02177 1.16672 -0.93053 1.08493 -1.00976 -3.10701 -0.97737 -3.07207 1.11387 2.33930 -0.85809 -1.79016 1.29564 0.25641 -2.94098 3.12806 -1.02768 1.00550 1.02018 -3.13556 -1.10238 -1.00450 1.12295 -3.12706 -0.02586 3.10253 -3.11349 0.01491 -3.10162 0.02977 -0.01179 3.11960 -1.03309 -3.13015 1.05714 3.11315 1.01608 -1.07981 1.08207 -1.01499 -3.11089 3.11971 -0.01508 -0.00928 3.13912 0.00321 3.14058 -3.12822 0.00914 -3.13798 -0.00017 -0.00322 3.13459 3.14086 0.00308 0.00350 -3.13428 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000518 0.000115 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.092192e-09 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 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.769 1.7639 1.3615 1.4604 1.3431 1.3216 1.3288 1.3617 1.5435 1.5447 1.5181 1.0909 1.5327 1.0948 1.0959 1.0907 1.0883 1.3994 1.4024 1.5301 1.0948 1.0961 1.3942 1.3892 1.0831 1.095 1.0939 1.0949 1.3869 1.0813 1.3904 1.0822 1.0783 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.633 109.4299 128.3648 102.7034 102.551 110.4134 112.6442 107.6666 109.6715 107.4157 108.8617 113.698 108.2998 109.8428 108.7972 109.428 106.5146 112.3012 107.6012 107.168 110.3053 110.8171 108.4914 123.7275 119.8843 116.3164 112.0785 110.2034 108.9689 109.2487 109.7055 106.478 121.0283 116.1677 122.8 122.6265 118.9291 118.4419 111.0462 111.3271 111.0149 107.8237 107.6785 107.7873 118.274 120.6621 121.0627 118.5232 120.7258 120.7505 110.4679 122.7972 126.7316 118.984 119.5608 121.4548 114.8368 121.7646 123.3969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 -172.8662 -0.8591 84.2962 -154.1287 -37.6244 -86.0763 35.4989 152.0032 1.1344 -179.4752 172.4498 -8.1597 0.3304 -179.1974 -0.8625 179.7768 0.3186 179.8378 74.0321 -164.9172 -48.9636 -162.9817 -41.9309 74.0227 -42.9491 78.1017 -165.9447 -173.1336 66.8495 -53.3146 62.1641 -57.8528 -178.0169 -55.9972 -176.0141 63.8218 134.0252 -49.1719 -102.5748 74.228 14.6845 -168.5126 179.2188 -58.8874 57.6055 58.4468 -179.6594 -63.1665 -57.5586 64.3352 -179.1719 -1.4829 177.7636 -178.3904 0.856 -177.7096 1.7052 -0.6759 178.7389 -59.1919 -179.3449 60.5693 178.3699 58.217 -61.8688 61.9979 -58.155 -178.2408 178.7461 -0.8618 -0.5344 179.8577 0.1837 179.9414 -179.2338 0.5239 -179.7917 -0.008 -0.1854 179.5982 179.9585 0.1761 0.2009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 520 A 502 A 502 802 520 74 74 1555.9322274085 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 -0.0381794463 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.396958 0.000000 3.601080 6.638837 0.000000 3.639449 7.574716 1.361496 0.000000 3.925490 6.476427 2.194950 2.261156 0.000000 3.164493 6.090237 2.496164 3.267716 4.359807 0.000000 4.429438 6.839430 3.841144 4.582886 5.846298 1.543538 0.000000 3.983022 6.726067 1.460375 2.464142 3.613012 1.544692 2.536104 0.000000 2.763999 4.573481 2.979389 3.932898 4.238731 1.518057 2.547802 2.503859 0.000000 5.192364 8.317053 4.456754 4.852268 6.567088 2.575554 1.532726 3.198233 3.901640 0.000000 1.768983 4.012379 3.429822 4.095570 4.018085 2.573306 3.746563 3.483090 1.399401 4.945497 0.000000 4.036085 4.017365 3.804157 4.981869 4.962073 2.528391 3.024088 3.181634 1.402415 4.540090 2.380166 0.000000 6.546310 9.203894 5.905552 6.358350 8.042874 3.931764 2.540345 4.559620 5.069930 1.530070 6.171692 5.440037 0.000000 2.692265 2.721329 4.491757 5.214217 4.593651 3.861280 4.902065 4.660967 2.452717 6.213259 1.394179 2.777734 7.335333 0.000000 4.540477 2.732107 4.782454 5.942028 5.447182 3.825465 4.360157 4.429746 2.449001 5.885351 2.773148 1.389233 6.716316 2.422624 0.000000 3.763060 5.913042 1.343120 2.207773 1.328783 3.352753 4.763481 2.524181 3.227971 5.620579 3.373944 3.805036 7.030593 4.068423 4.432649 0.000000 3.988243 1.763905 5.054113 6.022162 5.267723 4.326461 5.126172 5.024764 2.809584 6.588280 2.387260 2.389109 7.548989 1.386887 1.390385 4.532356 0.000000 3.799382 7.432357 2.095650 1.321626 1.361718 4.238299 5.679566 3.498090 4.519409 6.102519 4.352050 5.500970 7.617813 5.212750 6.215095 2.099130 6.072080 0.000000 2.598284 6.552815 2.686710 2.993703 4.375795 1.090862 2.143473 2.141198 2.136631 2.667911 2.665755 3.406818 4.122373 4.055185 4.580461 3.643486 4.815729 3.981191 0.000000 4.429140 6.503319 4.634493 5.358114 6.469075 2.154610 1.094814 3.459477 2.643128 2.151574 3.668852 3.021237 2.757024 4.682079 4.181367 5.420387 4.869897 6.364483 2.576121 0.000000 5.225795 6.875685 4.099472 5.045452 6.118629 2.175275 1.095882 2.687464 2.912108 2.160464 4.269916 2.902630 2.760228 5.274135 4.218233 4.908211 5.228908 6.110511 3.044473 1.755470 0.000000 4.731212 6.521477 2.070151 3.296136 3.959769 2.178281 2.834553 1.090664 2.731104 3.699429 3.868352 2.896667 4.843580 4.838423 4.082236 2.700287 4.902442 4.147421 3.052035 3.726563 2.551587 0.000000 4.670437 7.800101 2.062850 2.596934 4.227883 2.182967 2.732993 1.088301 3.456932 2.843507 4.426522 4.150514 4.172715 5.675752 5.453127 3.311118 6.084656 3.821947 2.506458 3.781658 2.903023 1.768296 0.000000 5.527327 8.804134 4.094650 4.406094 6.256567 2.821268 2.169554 2.881012 4.287079 1.094833 5.356502 4.933575 2.155058 6.665763 6.319599 5.347390 7.052907 5.710172 2.935478 3.063251 2.526097 3.389418 2.194561 0.000000 4.771854 8.489003 4.625653 4.764820 6.593266 2.792751 2.154768 3.605535 4.088537 1.096144 4.871930 4.979296 2.161871 6.185663 6.267923 5.811250 6.765015 5.981832 2.442535 2.490882 3.059995 4.331970 3.273029 1.755277 0.000000 4.907267 4.861850 4.056068 5.303891 5.490479 2.708076 2.762871 3.134849 2.146955 4.235818 3.366825 1.083106 4.952538 3.860688 2.129871 4.221813 3.365395 5.972146 3.743614 2.906003 2.264147 2.593636 3.954615 4.564968 4.890509 0.000000 6.574749 8.981549 6.474075 6.961672 8.531054 4.238061 2.796775 5.155032 5.146963 2.177937 6.153568 5.464118 1.094972 7.217862 6.626169 7.515865 7.403319 8.165450 4.392179 2.563751 3.106533 5.436174 4.945185 3.072809 2.525153 5.056974 0.000000 7.213324 10.232794 6.522496 6.799026 8.662655 4.747817 3.495743 5.249958 5.997930 2.180636 7.037002 6.469702 1.093897 8.257881 7.767470 7.732550 8.557784 8.095728 4.776006 3.759612 3.770849 5.620285 4.682083 2.497202 2.504435 6.000085 1.768850 0.000000 7.140503 9.278602 6.097160 6.712923 8.264864 4.252889 2.807064 4.668376 5.303166 2.177528 6.541976 5.419299 1.094950 7.631773 6.672599 7.154382 7.665492 7.960177 4.681706 3.126693 2.578324 4.709641 4.298155 2.516343 3.077828 4.738727 1.768065 1.768423 0.000000 2.803997 2.866680 5.148098 5.674249 4.881642 4.728722 5.828437 5.509945 3.427402 7.052444 2.156541 3.859044 8.208036 1.081335 3.404823 4.633902 2.154146 5.482147 4.738564 5.573484 6.286276 5.777973 6.492571 7.507767 6.901314 4.941991 8.056677 9.086854 8.580739 0.000000 5.622454 2.878080 5.597482 6.830944 6.250373 4.681557 5.011597 5.165192 3.426183 6.539891 3.855323 2.153461 7.212262 3.402998 1.082193 5.195774 2.154758 7.101159 5.527648 4.820141 4.666868 4.632174 6.149913 6.962059 7.037243 2.458120 7.102650 8.289747 7.025589 4.299637 0.000000 4.222059 5.234002 2.129687 3.234552 2.154560 3.570053 4.847403 2.847313 3.117169 5.912778 3.376991 3.290113 7.213310 3.809320 3.724965 1.078268 3.951585 3.156220 4.109270 5.428615 4.804553 2.632339 3.770677 5.721141 6.239653 3.675522 7.640247 8.015530 7.214135 4.480505 4.354809 0.000000 4.302437 8.211047 3.135822 2.100449 2.153030 5.151231 6.569707 4.484820 5.464411 6.857873 5.151931 6.512771 8.377594 5.964641 7.187516 3.141191 6.928146 1.078869 4.738979 7.229335 7.075006 5.189963 4.683249 6.443410 6.616660 7.021188 8.927993 8.767251 8.792233 6.081375 8.097821 4.169701 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2865,.9758,2.1983;-4.6208,-1.1142,-.2456;1.33,1.7494,-.9253;1.9395,2.6707,-.1294;-.0608,3.4455,-.8446;1.4373,-.5543,.03;2.171,-1.9063,-.0984;1.8756,.4058,-1.098;-.0731,-.7052,.0146;3.6442,-1.8499,.3206;-.9276,-.0607,.9161;-.6883,-1.4747,-.9835;4.3298,-3.2122,.197;-2.3156,-.1773,.8562;-2.0673,-1.6132,-1.0792;.139,2.2234,-1.3264;-2.8665,-.9582,-.1489;1.0694,3.6654,-.1175;1.7371,-.1036,.9771;1.6535,-2.6391,.5291;2.0988,-2.2722,-1.1289;1.5356,.0336,-2.0652;2.9594,.5003,-1.1261;4.1832,-1.118,-.2897;3.7068,-1.4973,1.3566;-.0675,-1.9753,-1.7164;3.8305,-3.9617,.8199;5.3767,-3.1606,.5098;4.307,-3.5709,-.8373;-2.9435,.3346,1.5725;-2.5096,-2.2142,-1.8629;-.5292,1.663,-1.9604;1.2582,4.5786,.4251; 0.3958062 0.2509776 0.1878589 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= 502 RedAO= T EigKep= 2.55D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.99D-07 NBFU= 499 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= 516 516 516 516 516 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.34305419639 -1589.34305420 1 1.584200340197e+03 -6.852075484191e+03 2.122632933769e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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. 10192 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 2.27D+02 5.64D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 4.79D+01 1.17D+00. 99 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 3.67D-01 6.54D-02. 99 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 2.38D-03 5.67D-03. 99 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 6.55D-06 2.79D-04. 89 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 1.32D-08 1.17D-05. 37 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.97D-11 4.22D-07. 3 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.21D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 624 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.520 0.549 261.090 15.045 45.680 244.907 337.648 0.367 271.603 17.935 55.044 267.566 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT51444.600S 2021-07-27T20:32:49.000 -101.56256 -101.56033 -14.40372 -14.34452 -14.31403 -10.24975 -10.24811 -10.24032 -10.22280 -10.21662 -10.20218 -10.19838 -10.19184 -10.19027 -10.18876 -10.16414 -10.15907 -10.15043 -9.47712 -9.47526 -7.24162 -7.23971 -7.23204 -7.23166 -7.23018 -7.22974 -1.08698 -0.91710 -0.91055 -0.88034 -0.85478 -0.83600 -0.80969 -0.76764 -0.75436 -0.73307 -0.69403 -0.64279 -0.63369 -0.62440 -0.60351 -0.58954 -0.57425 -0.54002 -0.51899 -0.49978 -0.48873 -0.47559 -0.46603 -0.45406 -0.44549 -0.44184 -0.42974 -0.42519 -0.41605 -0.41161 -0.39789 -0.39012 -0.38378 -0.37012 -0.36587 -0.35449 -0.34208 -0.33705 -0.33338 -0.32721 -0.32581 -0.32223 -0.31701 -0.29749 -0.29577 -0.27574 -0.26555 -0.25227 -0.03604 -0.03092 -0.01054 -0.00748 0.00576 0.01313 0.01687 0.01950 0.02603 0.03251 0.03469 0.03991 0.04134 0.04198 0.05222 0.05744 0.05823 0.06237 0.06565 0.06838 0.07092 0.07999 0.08555 0.08661 0.08947 0.09243 0.09737 0.10307 0.10820 0.10942 0.11602 0.11728 0.12215 0.12559 0.12610 0.12890 0.13125 0.13723 0.14351 0.15097 0.15224 0.15824 0.16021 0.16286 0.16403 0.16890 0.17386 0.17753 0.17871 0.18277 0.18856 0.19136 0.19505 0.19651 0.19755 0.20042 0.20698 0.21043 0.21361 0.21570 0.22033 0.22331 0.23001 0.23088 0.23129 0.23291 0.23418 0.23938 0.24245 0.24663 0.24916 0.25137 0.25379 0.25774 0.26102 0.26495 0.26646 0.27079 0.27454 0.27858 0.28289 0.28432 0.28980 0.29123 0.29600 0.30130 0.30398 0.31142 0.31385 0.32191 0.32586 0.32991 0.33621 0.33809 0.34695 0.35157 0.35437 0.36430 0.37273 0.37387 0.37988 0.39722 0.42105 0.42389 0.42474 0.43180 0.43913 0.44610 0.45209 0.46231 0.46990 0.47567 0.47925 0.49086 0.49553 0.50465 0.51172 0.52405 0.52913 0.53952 0.55726 0.56019 0.56757 0.57365 0.58053 0.59459 0.59657 0.60299 0.61301 0.61652 0.62228 0.63261 0.63674 0.64806 0.65396 0.65746 0.66062 0.66411 0.66849 0.67554 0.68616 0.68769 0.68820 0.70162 0.70422 0.70847 0.71390 0.72216 0.72861 0.73365 0.74144 0.74549 0.75229 0.76076 0.76461 0.77022 0.77519 0.78895 0.79211 0.80379 0.81116 0.82296 0.83146 0.84351 0.84913 0.85459 0.85689 0.86331 0.86579 0.87426 0.87808 0.87988 0.88612 0.89678 0.90852 0.91326 0.91832 0.93324 0.93608 0.94323 0.95562 0.96268 0.96503 0.96947 0.98309 1.00018 1.00304 1.00477 1.02110 1.02744 1.03306 1.03930 1.06170 1.06713 1.08226 1.10107 1.10923 1.11753 1.13315 1.13687 1.15115 1.17195 1.19093 1.20766 1.21260 1.22966 1.23797 1.25221 1.25921 1.27222 1.29738 1.30474 1.31545 1.33097 1.33421 1.33513 1.34688 1.36094 1.37855 1.40423 1.43311 1.46435 1.46937 1.48882 1.49981 1.50157 1.52315 1.53312 1.54846 1.55309 1.55957 1.56953 1.57916 1.59316 1.59637 1.60447 1.62052 1.62589 1.63084 1.64180 1.64923 1.65997 1.68179 1.68817 1.69875 1.70261 1.70623 1.71941 1.73316 1.74035 1.74281 1.75983 1.76764 1.77453 1.78400 1.79757 1.80711 1.81800 1.83135 1.85467 1.86382 1.86974 1.88679 1.88999 1.90823 1.92786 1.93660 1.94576 1.95498 1.97254 1.97738 1.99523 2.00217 2.01222 2.02462 2.04781 2.06285 2.07298 2.10394 2.12575 2.13877 2.14542 2.16661 2.17808 2.18740 2.21571 2.23827 2.24245 2.25672 2.27148 2.28130 2.29388 2.30163 2.32104 2.32571 2.33988 2.34869 2.36261 2.37269 2.38142 2.39270 2.41168 2.42379 2.44010 2.44538 2.46087 2.47442 2.48300 2.50449 2.52869 2.53286 2.54716 2.55591 2.56351 2.56612 2.57222 2.59662 2.60262 2.60878 2.61832 2.63459 2.64794 2.65508 2.66232 2.68069 2.68829 2.70286 2.71051 2.71716 2.73285 2.74731 2.75010 2.76064 2.77006 2.78240 2.79154 2.81393 2.82829 2.82930 2.83595 2.84293 2.85644 2.87477 2.88357 2.89021 2.90848 2.91666 2.93109 2.93890 2.95965 2.98235 3.00656 3.01763 3.04644 3.07290 3.07737 3.12095 3.12560 3.13986 3.17491 3.18657 3.22347 3.23779 3.25841 3.35818 3.36507 3.46693 3.50333 3.52709 3.54979 3.57133 3.64266 3.67193 3.69018 3.78884 3.79160 3.80344 3.82103 3.83222 3.84544 3.85829 3.86564 3.88948 3.95493 3.99030 4.02216 4.07960 4.14055 4.15338 4.18660 4.28568 4.33422 4.40237 4.46663 4.64108 4.81044 4.82777 5.08881 5.43829 9.77387 9.83695 23.51095 23.85311 23.88159 23.89442 23.90979 23.93478 23.94075 23.94998 23.95794 23.98140 24.04617 24.07227 24.15783 25.83867 26.03373 26.10648 26.32716 26.61255 26.77790 35.47838 35.53799 35.67395 215.76613 215.84136 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 N N N 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 H 0.136709 0.375632 0.184874 -0.242318 -0.256359 0.373017 -0.675657 -0.671485 0.578651 -0.152755 -0.299881 -0.488513 -0.660558 -0.232786 -0.804405 -0.139960 0.432067 -0.090984 0.193868 0.169828 0.166676 0.221367 0.202678 0.142170 0.150456 0.180382 0.145075 0.148663 0.144738 0.198699 0.187340 0.204219 0.178549 -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 Cl Cl N N N C C C C C C C C C C C C C 0.136709 0.375632 0.184874 -0.242318 -0.256359 0.566885 -0.339152 -0.247439 0.578651 0.139872 -0.299881 -0.308131 -0.222083 -0.034087 -0.617065 0.064259 0.432067 0.087565 0.00000 1.09015297e+00 -2.25861950e+00 -1.22409006e+00 3.20520406e+02 5.48708990e-01 2.61090006e+02 1.50447206e+01 4.56801110e+01 2.44906700e+02 -6.1146 -0.0017 -0.0011 0.0005 5.4166 7.1919 25.4952 40.0751 57.2475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4762 40.0542 57.2262 65.4258 76.0893 81.1186 106.0842 128.7484 168.7393 178.3469 190.9224 211.1290 251.0480 265.9820 291.5212 334.4733 374.9416 395.4212 405.1677 425.4884 462.6709 504.7518 542.0449 585.4689 662.0207 663.1759 689.4937 713.3867 733.1808 749.1358 761.1772 817.5526 836.7726 866.4280 880.4877 881.0670 908.6399 911.5929 915.3421 969.8471 980.3058 996.8794 1025.4804 1043.3738 1055.5932 1080.2238 1113.2870 1120.7066 1123.1181 1136.7074 1171.2920 1189.5502 1219.5117 1232.7161 1264.8746 1275.2493 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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) 0 1-A -1589.3430542 4.281E-9 4.734E-6 0.2628669 0.2799992 -1589.063055 -1589.0621108 -1589.127429 -1.6652511,-7.4816993,9.1469505,-1.9373345,2.3124148,-3.1277053 C01 [X(C13H15Cl2N3)] -1.1045766 1.9985022 -1.6043975 -0.2735063 -0.1635281 0.2561968 -0.1747765 -0.31942 0.3756402 0.3103569 0.3987343 -0.7614628 -1.1697479 -0.1634907 0.0389521 -0.1302504 -0.126017 0.0307671 0.0149643 0.0288834 -0.1438314 -0.218845 0.2897366 -0.1228934 0.3175871 -0.6505062 0.072242 -0.3009099 0.21509 -0.2273958 -0.7098599 0.2368806 0.0694244 0.036695 -0.2198812 -0.0640062 0.1856007 -0.2188275 -0.2554484 -0.6812767 0.0866066 0.083848 0.1055983 -0.8860492 0.1591618 0.0856606 0.2784268 -0.5655312 0.1362665 0.0827878 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1025,-.5724,2.3002;4.4834,1.3198,-.2205;-1.3114,-1.877,-.7439;-1.9289,-2.6951,.1523;.1347,-3.4779,-.3392;-1.5559,.5366,-.1562;-2.331,1.8198,-.5239;-1.8961,-.6003,-1.145;-.0535,.751,-.1214;-3.8218,1.7609,-.1729;.7739,.2879,.9079;.5864,1.3891,-1.1939;-4.5495,3.0572,-.5351;2.1578,.4562,.8981;1.9625,1.5733,-1.2428;-.0837,-2.352,-1.0103;2.7334,1.1016,-.1862;-1.0246,-3.6368,.3573;-1.89,.22,.8328;-1.876,2.6609,.0092;-2.2163,2.0301,-1.5933;-1.5179,-.3624,-2.1399;-2.9725,-.7465,-1.2108;-4.2992,.9224,-.6902;-3.9277,1.5651,.9004;-.0116,1.7458,-2.0235;-4.113,3.9131,-.0099;-5.6093,3.0061,-.269;-4.4837,3.2575,-1.6096;2.7641,.0862,1.7134;2.4243,2.0693,-2.0864;.597,-1.8635,-1.6891;-1.2088,-4.4659,1.0226; Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] 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 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1025,-.5724,2.3002;4.4834,1.3198,-.2205;-1.3114,-1.877,-.7439;-1.9289,-2.6951,.1523;.1347,-3.4779,-.3392;-1.5559,.5366,-.1562;-2.331,1.8198,-.5239;-1.8961,-.6003,-1.145;-.0535,.751,-.1214;-3.8218,1.7609,-.1729;.7739,.2879,.9079;.5864,1.3891,-1.1939;-4.5495,3.0572,-.5351;2.1578,.4562,.8981;1.9625,1.5733,-1.2428;-.0837,-2.352,-1.0103;2.7334,1.1016,-.1862;-1.0246,-3.6368,.3573;-1.89,.22,.8328;-1.876,2.6609,.0092;-2.2163,2.0301,-1.5933;-1.5179,-.3624,-2.1399;-2.9725,-.7465,-1.2108;-4.2992,.9224,-.6902;-3.9277,1.5651,.9004;-.0116,1.7458,-2.0235;-4.113,3.9131,-.0099;-5.6093,3.0061,-.269;-4.4837,3.2575,-1.6096;2.7641,.0862,1.7134;2.4243,2.0693,-2.0864;.597,-1.8635,-1.6891;-1.2088,-4.4659,1.0226; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF14/opt- #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 penconazole CONF14 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 14 14 14 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 1 34.9688527 34.9688527 14.0030740 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 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 1.0078250 3 3 2 2 2 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 1 14.2400000 14.2400000 4.5500000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1555.9322274085 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 -0.0381794463 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.396958 0.000000 3.601080 6.638837 0.000000 3.639449 7.574716 1.361496 0.000000 3.925490 6.476427 2.194950 2.261156 0.000000 3.164493 6.090237 2.496164 3.267716 4.359807 0.000000 4.429438 6.839430 3.841144 4.582886 5.846298 1.543538 0.000000 3.983022 6.726067 1.460375 2.464142 3.613012 1.544692 2.536104 0.000000 2.763999 4.573481 2.979389 3.932898 4.238731 1.518057 2.547802 2.503859 0.000000 5.192364 8.317053 4.456754 4.852268 6.567088 2.575554 1.532726 3.198233 3.901640 0.000000 1.768983 4.012379 3.429822 4.095570 4.018085 2.573306 3.746563 3.483090 1.399401 4.945497 0.000000 4.036085 4.017365 3.804157 4.981869 4.962073 2.528391 3.024088 3.181634 1.402415 4.540090 2.380166 0.000000 6.546310 9.203894 5.905552 6.358350 8.042874 3.931764 2.540345 4.559620 5.069930 1.530070 6.171692 5.440037 0.000000 2.692265 2.721329 4.491757 5.214217 4.593651 3.861280 4.902065 4.660967 2.452717 6.213259 1.394179 2.777734 7.335333 0.000000 4.540477 2.732107 4.782454 5.942028 5.447182 3.825465 4.360157 4.429746 2.449001 5.885351 2.773148 1.389233 6.716316 2.422624 0.000000 3.763060 5.913042 1.343120 2.207773 1.328783 3.352753 4.763481 2.524181 3.227971 5.620579 3.373944 3.805036 7.030593 4.068423 4.432649 0.000000 3.988243 1.763905 5.054113 6.022162 5.267723 4.326461 5.126172 5.024764 2.809584 6.588280 2.387260 2.389109 7.548989 1.386887 1.390385 4.532356 0.000000 3.799382 7.432357 2.095650 1.321626 1.361718 4.238299 5.679566 3.498090 4.519409 6.102519 4.352050 5.500970 7.617813 5.212750 6.215095 2.099130 6.072080 0.000000 2.598284 6.552815 2.686710 2.993703 4.375795 1.090862 2.143473 2.141198 2.136631 2.667911 2.665755 3.406818 4.122373 4.055185 4.580461 3.643486 4.815729 3.981191 0.000000 4.429140 6.503319 4.634493 5.358114 6.469075 2.154610 1.094814 3.459477 2.643128 2.151574 3.668852 3.021237 2.757024 4.682079 4.181367 5.420387 4.869897 6.364483 2.576121 0.000000 5.225795 6.875685 4.099472 5.045452 6.118629 2.175275 1.095882 2.687464 2.912108 2.160464 4.269916 2.902630 2.760228 5.274135 4.218233 4.908211 5.228908 6.110511 3.044473 1.755470 0.000000 4.731212 6.521477 2.070151 3.296136 3.959769 2.178281 2.834553 1.090664 2.731104 3.699429 3.868352 2.896667 4.843580 4.838423 4.082236 2.700287 4.902442 4.147421 3.052035 3.726563 2.551587 0.000000 4.670437 7.800101 2.062850 2.596934 4.227883 2.182967 2.732993 1.088301 3.456932 2.843507 4.426522 4.150514 4.172715 5.675752 5.453127 3.311118 6.084656 3.821947 2.506458 3.781658 2.903023 1.768296 0.000000 5.527327 8.804134 4.094650 4.406094 6.256567 2.821268 2.169554 2.881012 4.287079 1.094833 5.356502 4.933575 2.155058 6.665763 6.319599 5.347390 7.052907 5.710172 2.935478 3.063251 2.526097 3.389418 2.194561 0.000000 4.771854 8.489003 4.625653 4.764820 6.593266 2.792751 2.154768 3.605535 4.088537 1.096144 4.871930 4.979296 2.161871 6.185663 6.267923 5.811250 6.765015 5.981832 2.442535 2.490882 3.059995 4.331970 3.273029 1.755277 0.000000 4.907267 4.861850 4.056068 5.303891 5.490479 2.708076 2.762871 3.134849 2.146955 4.235818 3.366825 1.083106 4.952538 3.860688 2.129871 4.221813 3.365395 5.972146 3.743614 2.906003 2.264147 2.593636 3.954615 4.564968 4.890509 0.000000 6.574749 8.981549 6.474075 6.961672 8.531054 4.238061 2.796775 5.155032 5.146963 2.177937 6.153568 5.464118 1.094972 7.217862 6.626169 7.515865 7.403319 8.165450 4.392179 2.563751 3.106533 5.436174 4.945185 3.072809 2.525153 5.056974 0.000000 7.213324 10.232794 6.522496 6.799026 8.662655 4.747817 3.495743 5.249958 5.997930 2.180636 7.037002 6.469702 1.093897 8.257881 7.767470 7.732550 8.557784 8.095728 4.776006 3.759612 3.770849 5.620285 4.682083 2.497202 2.504435 6.000085 1.768850 0.000000 7.140503 9.278602 6.097160 6.712923 8.264864 4.252889 2.807064 4.668376 5.303166 2.177528 6.541976 5.419299 1.094950 7.631773 6.672599 7.154382 7.665492 7.960177 4.681706 3.126693 2.578324 4.709641 4.298155 2.516343 3.077828 4.738727 1.768065 1.768423 0.000000 2.803997 2.866680 5.148098 5.674249 4.881642 4.728722 5.828437 5.509945 3.427402 7.052444 2.156541 3.859044 8.208036 1.081335 3.404823 4.633902 2.154146 5.482147 4.738564 5.573484 6.286276 5.777973 6.492571 7.507767 6.901314 4.941991 8.056677 9.086854 8.580739 0.000000 5.622454 2.878080 5.597482 6.830944 6.250373 4.681557 5.011597 5.165192 3.426183 6.539891 3.855323 2.153461 7.212262 3.402998 1.082193 5.195774 2.154758 7.101159 5.527648 4.820141 4.666868 4.632174 6.149913 6.962059 7.037243 2.458120 7.102650 8.289747 7.025589 4.299637 0.000000 4.222059 5.234002 2.129687 3.234552 2.154560 3.570053 4.847403 2.847313 3.117169 5.912778 3.376991 3.290113 7.213310 3.809320 3.724965 1.078268 3.951585 3.156220 4.109270 5.428615 4.804553 2.632339 3.770677 5.721141 6.239653 3.675522 7.640247 8.015530 7.214135 4.480505 4.354809 0.000000 4.302437 8.211047 3.135822 2.100449 2.153030 5.151231 6.569707 4.484820 5.464411 6.857873 5.151931 6.512771 8.377594 5.964641 7.187516 3.141191 6.928146 1.078869 4.738979 7.229335 7.075006 5.189963 4.683249 6.443410 6.616660 7.021188 8.927993 8.767251 8.792233 6.081375 8.097821 4.169701 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2865,.9758,2.1983;-4.6208,-1.1142,-.2456;1.33,1.7494,-.9253;1.9395,2.6707,-.1294;-.0608,3.4455,-.8446;1.4373,-.5543,.03;2.171,-1.9063,-.0984;1.8756,.4058,-1.098;-.0731,-.7052,.0146;3.6442,-1.8499,.3206;-.9276,-.0607,.9161;-.6883,-1.4747,-.9835;4.3298,-3.2122,.197;-2.3156,-.1773,.8562;-2.0673,-1.6132,-1.0792;.139,2.2234,-1.3264;-2.8665,-.9582,-.1489;1.0694,3.6654,-.1175;1.7371,-.1036,.9771;1.6535,-2.6391,.5291;2.0988,-2.2722,-1.1289;1.5356,.0336,-2.0652;2.9594,.5003,-1.1261;4.1832,-1.118,-.2897;3.7068,-1.4973,1.3566;-.0675,-1.9753,-1.7164;3.8305,-3.9617,.8199;5.3767,-3.1606,.5098;4.307,-3.5709,-.8373;-2.9435,.3346,1.5725;-2.5096,-2.2142,-1.8629;-.5292,1.663,-1.9604;1.2582,4.5786,.4251; 0.3958062 0.2509776 0.1878589 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= 502 RedAO= T EigKep= 2.55D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.99D-07 NBFU= 499 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= 516 516 516 516 516 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.34305419639 -1589.34305420 1 1.584200339574e+03 -6.852075486928e+03 2.122632937129e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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. PT555.100S 2021-07-27T20:33:27.000 -101.56256 -101.56033 -14.40372 -14.34452 -14.31403 -10.24975 -10.24811 -10.24032 -10.22280 -10.21662 -10.20218 -10.19838 -10.19184 -10.19027 -10.18876 -10.16414 -10.15907 -10.15043 -9.47712 -9.47526 -7.24162 -7.23971 -7.23204 -7.23166 -7.23018 -7.22974 -1.08698 -0.91710 -0.91055 -0.88034 -0.85478 -0.83600 -0.80969 -0.76764 -0.75436 -0.73307 -0.69403 -0.64279 -0.63369 -0.62440 -0.60351 -0.58954 -0.57425 -0.54002 -0.51899 -0.49978 -0.48873 -0.47559 -0.46603 -0.45406 -0.44549 -0.44184 -0.42974 -0.42519 -0.41605 -0.41161 -0.39789 -0.39012 -0.38378 -0.37012 -0.36587 -0.35449 -0.34208 -0.33705 -0.33338 -0.32721 -0.32581 -0.32223 -0.31701 -0.29749 -0.29577 -0.27574 -0.26555 -0.25226 -0.03604 -0.03092 -0.01054 -0.00748 0.00576 0.01313 0.01687 0.01950 0.02603 0.03251 0.03469 0.03991 0.04134 0.04198 0.05222 0.05744 0.05823 0.06237 0.06565 0.06838 0.07092 0.07999 0.08555 0.08661 0.08947 0.09243 0.09737 0.10307 0.10820 0.10942 0.11602 0.11728 0.12215 0.12559 0.12610 0.12890 0.13125 0.13723 0.14351 0.15097 0.15224 0.15824 0.16021 0.16286 0.16403 0.16890 0.17386 0.17753 0.17871 0.18277 0.18856 0.19136 0.19505 0.19651 0.19755 0.20042 0.20698 0.21043 0.21361 0.21570 0.22033 0.22331 0.23001 0.23088 0.23129 0.23291 0.23418 0.23938 0.24245 0.24663 0.24916 0.25137 0.25379 0.25774 0.26102 0.26495 0.26646 0.27079 0.27454 0.27858 0.28289 0.28432 0.28980 0.29123 0.29600 0.30130 0.30398 0.31142 0.31385 0.32191 0.32586 0.32991 0.33621 0.33809 0.34695 0.35157 0.35437 0.36430 0.37273 0.37387 0.37988 0.39722 0.42105 0.42389 0.42474 0.43180 0.43913 0.44610 0.45209 0.46231 0.46990 0.47567 0.47925 0.49086 0.49553 0.50465 0.51172 0.52405 0.52913 0.53952 0.55726 0.56019 0.56757 0.57365 0.58053 0.59459 0.59657 0.60299 0.61301 0.61652 0.62228 0.63261 0.63674 0.64806 0.65396 0.65746 0.66062 0.66411 0.66849 0.67554 0.68616 0.68769 0.68820 0.70162 0.70422 0.70847 0.71390 0.72216 0.72861 0.73365 0.74144 0.74549 0.75229 0.76076 0.76461 0.77022 0.77519 0.78895 0.79211 0.80379 0.81116 0.82296 0.83146 0.84351 0.84913 0.85459 0.85689 0.86331 0.86579 0.87426 0.87808 0.87988 0.88612 0.89678 0.90852 0.91326 0.91832 0.93324 0.93608 0.94323 0.95562 0.96268 0.96503 0.96947 0.98309 1.00018 1.00304 1.00477 1.02110 1.02744 1.03306 1.03930 1.06170 1.06713 1.08226 1.10107 1.10923 1.11753 1.13315 1.13687 1.15115 1.17195 1.19093 1.20766 1.21260 1.22966 1.23797 1.25221 1.25921 1.27222 1.29738 1.30474 1.31545 1.33097 1.33421 1.33513 1.34688 1.36094 1.37855 1.40423 1.43311 1.46435 1.46937 1.48883 1.49981 1.50157 1.52315 1.53312 1.54846 1.55309 1.55957 1.56953 1.57916 1.59316 1.59637 1.60447 1.62052 1.62589 1.63084 1.64180 1.64923 1.65997 1.68179 1.68817 1.69875 1.70261 1.70623 1.71941 1.73316 1.74035 1.74281 1.75983 1.76764 1.77453 1.78400 1.79757 1.80711 1.81800 1.83135 1.85467 1.86382 1.86974 1.88679 1.88999 1.90823 1.92786 1.93660 1.94576 1.95498 1.97254 1.97738 1.99523 2.00217 2.01222 2.02462 2.04781 2.06285 2.07298 2.10394 2.12575 2.13877 2.14542 2.16661 2.17808 2.18740 2.21571 2.23827 2.24245 2.25672 2.27148 2.28130 2.29388 2.30163 2.32104 2.32571 2.33988 2.34869 2.36261 2.37269 2.38142 2.39270 2.41168 2.42379 2.44010 2.44538 2.46087 2.47442 2.48300 2.50449 2.52869 2.53286 2.54716 2.55591 2.56351 2.56612 2.57222 2.59662 2.60262 2.60878 2.61832 2.63459 2.64794 2.65508 2.66232 2.68069 2.68829 2.70286 2.71051 2.71716 2.73285 2.74731 2.75010 2.76064 2.77006 2.78240 2.79154 2.81393 2.82829 2.82930 2.83595 2.84293 2.85644 2.87477 2.88357 2.89021 2.90848 2.91666 2.93109 2.93891 2.95965 2.98235 3.00656 3.01763 3.04644 3.07290 3.07737 3.12095 3.12560 3.13986 3.17491 3.18657 3.22347 3.23779 3.25841 3.35818 3.36507 3.46693 3.50333 3.52709 3.54979 3.57133 3.64266 3.67193 3.69018 3.78884 3.79160 3.80344 3.82103 3.83222 3.84544 3.85829 3.86564 3.88948 3.95493 3.99030 4.02216 4.07960 4.14055 4.15338 4.18660 4.28568 4.33422 4.40237 4.46663 4.64108 4.81044 4.82777 5.08881 5.43829 9.77387 9.83695 23.51095 23.85311 23.88159 23.89442 23.90979 23.93478 23.94075 23.94998 23.95794 23.98140 24.04617 24.07227 24.15783 25.83867 26.03373 26.10648 26.32716 26.61255 26.77790 35.47838 35.53799 35.67395 215.76613 215.84136 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 N N N 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 H 0.136709 0.375632 0.184874 -0.242318 -0.256358 0.373017 -0.675656 -0.671484 0.578652 -0.152755 -0.299880 -0.488513 -0.660558 -0.232786 -0.804405 -0.139960 0.432067 -0.090984 0.193868 0.169828 0.166676 0.221367 0.202678 0.142170 0.150456 0.180382 0.145075 0.148663 0.144738 0.198699 0.187340 0.204219 0.178549 -0.00000 2.7709 -5.7408 -3.1113 7.0933 -129.3912 -135.2656 -116.9982 -3.6664 -3.0971 7.2791 -2.1728 -8.0473 10.2201 -3.6664 -3.0971 7.2791 25.0289 -36.7988 -12.9246 8.1064 -8.4421 0.4847 -2.5193 -8.6589 19.1237 -6.9567 -4698.3172 -2900.2075 -865.8255 -70.8481 -35.4617 117.2526 151.1041 1.2219 31.8918 -1301.7284 -882.2707 -609.5431 19.5149 12.5269 12.4792 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 PAULAPLA 2021-07-27T00:00:00.000 0 Wavefunction penconazole CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3430542 RMSD=6.886e-09 Dipole=-1.1045774,1.9985027,-1.6043983 Quadrupole=-1.6652541,-7.481701,9.1469551,-1.9373409,2.3124156,-3.1277 PG=C01 [X(C13H15Cl2N3)] 0 0.1024859376 -0.5724198258 2.3001897306 0 4.4834239593 1.3198081865 -0.2205264927 0 -1.3114364957 -1.8770354124 -0.7439158757 0 -1.9289202476 -2.6950589849 0.1523106643 0 0.1346563783 -3.4779238544 -0.3392199782 0 -1.555900811 0.5366043433 -0.1561970777 0 -2.3309552584 1.8197969131 -0.5239175786 0 -1.8961069737 -0.6003249794 -1.1449974282 0 -0.0534666038 0.7510217003 -0.1213535043 0 -3.8217862899 1.760925384 -0.1729120951 0 0.7738505873 0.2878619097 0.9078948247 0 0.5863669967 1.3890794136 -1.1938568674 0 -4.5495250193 3.0572040465 -0.5350884195 0 2.1577901515 0.4562368657 0.8980901412 0 1.9624669898 1.5732672842 -1.242750679 0 -0.0836563525 -2.3519979291 -1.0102599433 0 2.7334059965 1.1015941921 -0.1861767045 0 -1.0245884276 -3.6367834237 0.3573361398 0 -1.8899829069 0.2200156237 0.8328131124 0 -1.8759718111 2.6608806914 0.0091736277 0 -2.2162809059 2.0300686713 -1.593306436 0 -1.5178788515 -0.3624256401 -2.1399324781 0 -2.9725390946 -0.746492352 -1.2107783767 0 -4.2991864999 0.9223608128 -0.6901710775 0 -3.9276732767 1.5650916872 0.9003858611 0 -0.0116265151 1.7457940573 -2.0234816991 0 -4.1129989568 3.9131438826 -0.0099451501 0 -5.6093452665 3.0061427017 -0.2690351802 0 -4.4836579007 3.2574602119 -1.6095531136 0 2.7641170971 0.0862160217 1.7134045539 0 2.424296484 2.0693279648 -2.0864205627 0 0.5969780341 -1.8635322102 -1.6890819078 0 -1.2087986164 -4.4659094166 1.0225988584 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] 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 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1025,-.5724,2.3002;4.4834,1.3198,-.2205;-1.3114,-1.877,-.7439;-1.9289,-2.6951,.1523;.1347,-3.4779,-.3392;-1.5559,.5366,-.1562;-2.331,1.8198,-.5239;-1.8961,-.6003,-1.145;-.0535,.751,-.1214;-3.8218,1.7609,-.1729;.7739,.2879,.9079;.5864,1.3891,-1.1939;-4.5495,3.0572,-.5351;2.1578,.4562,.8981;1.9625,1.5733,-1.2428;-.0837,-2.352,-1.0103;2.7334,1.1016,-.1862;-1.0246,-3.6368,.3573;-1.89,.22,.8328;-1.876,2.6609,.0092;-2.2163,2.0301,-1.5933;-1.5179,-.3624,-2.1399;-2.9725,-.7465,-1.2108;-4.2992,.9224,-.6902;-3.9277,1.5651,.9004;-.0116,1.7458,-2.0235;-4.113,3.9131,-.0099;-5.6093,3.0061,-.269;-4.4837,3.2575,-1.6096;2.7641,.0862,1.7134;2.4243,2.0693,-2.0864;.597,-1.8635,-1.6891;-1.2088,-4.4659,1.0226; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF14/opt- #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 penconazole CONF14 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 14 14 14 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 1 34.9688527 34.9688527 14.0030740 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 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 1.0078250 3 3 2 2 2 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 1 14.2400000 14.2400000 4.5500000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1555.9322274085 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 -0.0381794463 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.396958 0.000000 3.601080 6.638837 0.000000 3.639449 7.574716 1.361496 0.000000 3.925490 6.476427 2.194950 2.261156 0.000000 3.164493 6.090237 2.496164 3.267716 4.359807 0.000000 4.429438 6.839430 3.841144 4.582886 5.846298 1.543538 0.000000 3.983022 6.726067 1.460375 2.464142 3.613012 1.544692 2.536104 0.000000 2.763999 4.573481 2.979389 3.932898 4.238731 1.518057 2.547802 2.503859 0.000000 5.192364 8.317053 4.456754 4.852268 6.567088 2.575554 1.532726 3.198233 3.901640 0.000000 1.768983 4.012379 3.429822 4.095570 4.018085 2.573306 3.746563 3.483090 1.399401 4.945497 0.000000 4.036085 4.017365 3.804157 4.981869 4.962073 2.528391 3.024088 3.181634 1.402415 4.540090 2.380166 0.000000 6.546310 9.203894 5.905552 6.358350 8.042874 3.931764 2.540345 4.559620 5.069930 1.530070 6.171692 5.440037 0.000000 2.692265 2.721329 4.491757 5.214217 4.593651 3.861280 4.902065 4.660967 2.452717 6.213259 1.394179 2.777734 7.335333 0.000000 4.540477 2.732107 4.782454 5.942028 5.447182 3.825465 4.360157 4.429746 2.449001 5.885351 2.773148 1.389233 6.716316 2.422624 0.000000 3.763060 5.913042 1.343120 2.207773 1.328783 3.352753 4.763481 2.524181 3.227971 5.620579 3.373944 3.805036 7.030593 4.068423 4.432649 0.000000 3.988243 1.763905 5.054113 6.022162 5.267723 4.326461 5.126172 5.024764 2.809584 6.588280 2.387260 2.389109 7.548989 1.386887 1.390385 4.532356 0.000000 3.799382 7.432357 2.095650 1.321626 1.361718 4.238299 5.679566 3.498090 4.519409 6.102519 4.352050 5.500970 7.617813 5.212750 6.215095 2.099130 6.072080 0.000000 2.598284 6.552815 2.686710 2.993703 4.375795 1.090862 2.143473 2.141198 2.136631 2.667911 2.665755 3.406818 4.122373 4.055185 4.580461 3.643486 4.815729 3.981191 0.000000 4.429140 6.503319 4.634493 5.358114 6.469075 2.154610 1.094814 3.459477 2.643128 2.151574 3.668852 3.021237 2.757024 4.682079 4.181367 5.420387 4.869897 6.364483 2.576121 0.000000 5.225795 6.875685 4.099472 5.045452 6.118629 2.175275 1.095882 2.687464 2.912108 2.160464 4.269916 2.902630 2.760228 5.274135 4.218233 4.908211 5.228908 6.110511 3.044473 1.755470 0.000000 4.731212 6.521477 2.070151 3.296136 3.959769 2.178281 2.834553 1.090664 2.731104 3.699429 3.868352 2.896667 4.843580 4.838423 4.082236 2.700287 4.902442 4.147421 3.052035 3.726563 2.551587 0.000000 4.670437 7.800101 2.062850 2.596934 4.227883 2.182967 2.732993 1.088301 3.456932 2.843507 4.426522 4.150514 4.172715 5.675752 5.453127 3.311118 6.084656 3.821947 2.506458 3.781658 2.903023 1.768296 0.000000 5.527327 8.804134 4.094650 4.406094 6.256567 2.821268 2.169554 2.881012 4.287079 1.094833 5.356502 4.933575 2.155058 6.665763 6.319599 5.347390 7.052907 5.710172 2.935478 3.063251 2.526097 3.389418 2.194561 0.000000 4.771854 8.489003 4.625653 4.764820 6.593266 2.792751 2.154768 3.605535 4.088537 1.096144 4.871930 4.979296 2.161871 6.185663 6.267923 5.811250 6.765015 5.981832 2.442535 2.490882 3.059995 4.331970 3.273029 1.755277 0.000000 4.907267 4.861850 4.056068 5.303891 5.490479 2.708076 2.762871 3.134849 2.146955 4.235818 3.366825 1.083106 4.952538 3.860688 2.129871 4.221813 3.365395 5.972146 3.743614 2.906003 2.264147 2.593636 3.954615 4.564968 4.890509 0.000000 6.574749 8.981549 6.474075 6.961672 8.531054 4.238061 2.796775 5.155032 5.146963 2.177937 6.153568 5.464118 1.094972 7.217862 6.626169 7.515865 7.403319 8.165450 4.392179 2.563751 3.106533 5.436174 4.945185 3.072809 2.525153 5.056974 0.000000 7.213324 10.232794 6.522496 6.799026 8.662655 4.747817 3.495743 5.249958 5.997930 2.180636 7.037002 6.469702 1.093897 8.257881 7.767470 7.732550 8.557784 8.095728 4.776006 3.759612 3.770849 5.620285 4.682083 2.497202 2.504435 6.000085 1.768850 0.000000 7.140503 9.278602 6.097160 6.712923 8.264864 4.252889 2.807064 4.668376 5.303166 2.177528 6.541976 5.419299 1.094950 7.631773 6.672599 7.154382 7.665492 7.960177 4.681706 3.126693 2.578324 4.709641 4.298155 2.516343 3.077828 4.738727 1.768065 1.768423 0.000000 2.803997 2.866680 5.148098 5.674249 4.881642 4.728722 5.828437 5.509945 3.427402 7.052444 2.156541 3.859044 8.208036 1.081335 3.404823 4.633902 2.154146 5.482147 4.738564 5.573484 6.286276 5.777973 6.492571 7.507767 6.901314 4.941991 8.056677 9.086854 8.580739 0.000000 5.622454 2.878080 5.597482 6.830944 6.250373 4.681557 5.011597 5.165192 3.426183 6.539891 3.855323 2.153461 7.212262 3.402998 1.082193 5.195774 2.154758 7.101159 5.527648 4.820141 4.666868 4.632174 6.149913 6.962059 7.037243 2.458120 7.102650 8.289747 7.025589 4.299637 0.000000 4.222059 5.234002 2.129687 3.234552 2.154560 3.570053 4.847403 2.847313 3.117169 5.912778 3.376991 3.290113 7.213310 3.809320 3.724965 1.078268 3.951585 3.156220 4.109270 5.428615 4.804553 2.632339 3.770677 5.721141 6.239653 3.675522 7.640247 8.015530 7.214135 4.480505 4.354809 0.000000 4.302437 8.211047 3.135822 2.100449 2.153030 5.151231 6.569707 4.484820 5.464411 6.857873 5.151931 6.512771 8.377594 5.964641 7.187516 3.141191 6.928146 1.078869 4.738979 7.229335 7.075006 5.189963 4.683249 6.443410 6.616660 7.021188 8.927993 8.767251 8.792233 6.081375 8.097821 4.169701 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2865,.9758,2.1983;-4.6208,-1.1142,-.2456;1.33,1.7494,-.9253;1.9395,2.6707,-.1294;-.0608,3.4455,-.8446;1.4373,-.5543,.03;2.171,-1.9063,-.0984;1.8756,.4058,-1.098;-.0731,-.7052,.0146;3.6442,-1.8499,.3206;-.9276,-.0607,.9161;-.6883,-1.4747,-.9835;4.3298,-3.2122,.197;-2.3156,-.1773,.8562;-2.0673,-1.6132,-1.0792;.139,2.2234,-1.3264;-2.8665,-.9582,-.1489;1.0694,3.6654,-.1175;1.7371,-.1036,.9771;1.6535,-2.6391,.5291;2.0988,-2.2722,-1.1289;1.5356,.0336,-2.0652;2.9594,.5003,-1.1261;4.1832,-1.118,-.2897;3.7068,-1.4973,1.3566;-.0675,-1.9753,-1.7164;3.8305,-3.9617,.8199;5.3767,-3.1606,.5098;4.307,-3.5709,-.8373;-2.9435,.3346,1.5725;-2.5096,-2.2142,-1.8629;-.5292,1.663,-1.9604;1.2582,4.5786,.4251; 0.3958062 0.2509776 0.1878589 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= 502 RedAO= T EigKep= 2.55D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.99D-07 NBFU= 499 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= 516 516 516 516 516 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.34305419639 -1589.34305420 1 1.584200339574e+03 -6.852075486928e+03 2.122632937129e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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 4.9665 249.64 0.0159 0.000 73 75 -0.13138 73 76 -0.34471 74 75 0.56918 74 76 -0.15963 -1589.16053706 2 Singlet-A 5.5016 225.36 0.1019 0.000 73 75 0.36760 74 75 0.21090 74 76 0.55488 3 Singlet-A 5.6214 220.56 0.0006 0.000 74 77 0.56156 74 78 0.40627 4 Singlet-A 5.8175 213.12 0.0365 0.000 72 75 0.60108 73 75 0.31202 74 76 -0.17896 5 Singlet-A 5.8936 210.37 0.1924 0.000 72 76 0.35356 73 76 0.41858 74 75 0.18018 74 77 0.22756 74 78 -0.31726 6 Singlet-A 5.9446 208.56 0.0047 0.000 72 76 0.40665 73 76 0.14305 74 77 -0.31052 74 78 0.42794 7 Singlet-A 5.9629 207.93 0.0014 0.000 72 76 -0.10985 72 77 -0.10957 73 77 0.53288 73 78 0.39292 8 Singlet-A 6.0936 203.46 0.2734 0.000 72 75 -0.34326 73 75 0.47006 74 76 -0.33130 9 Singlet-A 6.1810 200.59 0.4961 0.000 70 75 0.12330 72 76 0.41050 73 76 -0.38469 74 75 -0.27648 74 77 0.13749 74 78 -0.13881 74 79 0.15488 10 Singlet-A 6.2827 197.34 0.0289 0.000 74 78 0.12571 74 79 0.65878 PT24242.500S 2021-07-27T20:58:48.000 -101.56256 -101.56033 -14.40372 -14.34452 -14.31403 -10.24975 -10.24811 -10.24032 -10.22280 -10.21662 -10.20218 -10.19838 -10.19184 -10.19027 -10.18876 -10.16414 -10.15907 -10.15043 -9.47712 -9.47526 -7.24162 -7.23971 -7.23204 -7.23166 -7.23018 -7.22974 -1.08698 -0.91710 -0.91055 -0.88034 -0.85478 -0.83600 -0.80969 -0.76764 -0.75436 -0.73307 -0.69403 -0.64279 -0.63369 -0.62440 -0.60351 -0.58954 -0.57425 -0.54002 -0.51899 -0.49978 -0.48873 -0.47559 -0.46603 -0.45406 -0.44549 -0.44184 -0.42974 -0.42519 -0.41605 -0.41161 -0.39789 -0.39012 -0.38378 -0.37012 -0.36587 -0.35449 -0.34208 -0.33705 -0.33338 -0.32721 -0.32581 -0.32223 -0.31701 -0.29749 -0.29577 -0.27574 -0.26555 -0.25226 -0.03604 -0.03092 -0.01054 -0.00748 0.00576 0.01313 0.01687 0.01950 0.02603 0.03251 0.03469 0.03991 0.04134 0.04198 0.05222 0.05744 0.05823 0.06237 0.06565 0.06838 0.07092 0.07999 0.08555 0.08661 0.08947 0.09243 0.09737 0.10307 0.10820 0.10942 0.11602 0.11728 0.12215 0.12559 0.12610 0.12890 0.13125 0.13723 0.14351 0.15097 0.15224 0.15824 0.16021 0.16286 0.16403 0.16890 0.17386 0.17753 0.17871 0.18277 0.18856 0.19136 0.19505 0.19651 0.19755 0.20042 0.20698 0.21043 0.21361 0.21570 0.22033 0.22331 0.23001 0.23088 0.23129 0.23291 0.23418 0.23938 0.24245 0.24663 0.24916 0.25137 0.25379 0.25774 0.26102 0.26495 0.26646 0.27079 0.27454 0.27858 0.28289 0.28432 0.28980 0.29123 0.29600 0.30130 0.30398 0.31142 0.31385 0.32191 0.32586 0.32991 0.33621 0.33809 0.34695 0.35157 0.35437 0.36430 0.37273 0.37387 0.37988 0.39722 0.42105 0.42389 0.42474 0.43180 0.43913 0.44610 0.45209 0.46231 0.46990 0.47567 0.47925 0.49086 0.49553 0.50465 0.51172 0.52405 0.52913 0.53952 0.55726 0.56019 0.56757 0.57365 0.58053 0.59459 0.59657 0.60299 0.61301 0.61652 0.62228 0.63261 0.63674 0.64806 0.65396 0.65746 0.66062 0.66411 0.66849 0.67554 0.68616 0.68769 0.68820 0.70162 0.70422 0.70847 0.71390 0.72216 0.72861 0.73365 0.74144 0.74549 0.75229 0.76076 0.76461 0.77022 0.77519 0.78895 0.79211 0.80379 0.81116 0.82296 0.83146 0.84351 0.84913 0.85459 0.85689 0.86331 0.86579 0.87426 0.87808 0.87988 0.88612 0.89678 0.90852 0.91326 0.91832 0.93324 0.93608 0.94323 0.95562 0.96268 0.96503 0.96947 0.98309 1.00018 1.00304 1.00477 1.02110 1.02744 1.03306 1.03930 1.06170 1.06713 1.08226 1.10107 1.10923 1.11753 1.13315 1.13687 1.15115 1.17195 1.19093 1.20766 1.21260 1.22966 1.23797 1.25221 1.25921 1.27222 1.29738 1.30474 1.31545 1.33097 1.33421 1.33513 1.34688 1.36094 1.37855 1.40423 1.43311 1.46435 1.46937 1.48883 1.49981 1.50157 1.52315 1.53312 1.54846 1.55309 1.55957 1.56953 1.57916 1.59316 1.59637 1.60447 1.62052 1.62589 1.63084 1.64180 1.64923 1.65997 1.68179 1.68817 1.69875 1.70261 1.70623 1.71941 1.73316 1.74035 1.74281 1.75983 1.76764 1.77453 1.78400 1.79757 1.80711 1.81800 1.83135 1.85467 1.86382 1.86974 1.88679 1.88999 1.90823 1.92786 1.93660 1.94576 1.95498 1.97254 1.97738 1.99523 2.00217 2.01222 2.02462 2.04781 2.06285 2.07298 2.10394 2.12575 2.13877 2.14542 2.16661 2.17808 2.18740 2.21571 2.23827 2.24245 2.25672 2.27148 2.28130 2.29388 2.30163 2.32104 2.32571 2.33988 2.34869 2.36261 2.37269 2.38142 2.39270 2.41168 2.42379 2.44010 2.44538 2.46087 2.47442 2.48300 2.50449 2.52869 2.53286 2.54716 2.55591 2.56351 2.56612 2.57222 2.59662 2.60262 2.60878 2.61832 2.63459 2.64794 2.65508 2.66232 2.68069 2.68829 2.70286 2.71051 2.71716 2.73285 2.74731 2.75010 2.76064 2.77006 2.78240 2.79154 2.81393 2.82829 2.82930 2.83595 2.84293 2.85644 2.87477 2.88357 2.89021 2.90848 2.91666 2.93109 2.93891 2.95965 2.98235 3.00656 3.01763 3.04644 3.07290 3.07737 3.12095 3.12560 3.13986 3.17491 3.18657 3.22347 3.23779 3.25841 3.35818 3.36507 3.46693 3.50333 3.52709 3.54979 3.57133 3.64266 3.67193 3.69018 3.78884 3.79160 3.80344 3.82103 3.83222 3.84544 3.85829 3.86564 3.88948 3.95493 3.99030 4.02216 4.07960 4.14055 4.15338 4.18660 4.28568 4.33422 4.40237 4.46663 4.64108 4.81044 4.82777 5.08881 5.43829 9.77387 9.83695 23.51095 23.85311 23.88159 23.89442 23.90979 23.93478 23.94075 23.94998 23.95794 23.98140 24.04617 24.07227 24.15783 25.83867 26.03373 26.10648 26.32716 26.61255 26.77790 35.47838 35.53799 35.67395 215.76613 215.84136 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 N N N 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 H 0.136709 0.375632 0.184874 -0.242318 -0.256358 0.373017 -0.675656 -0.671484 0.578652 -0.152755 -0.299880 -0.488513 -0.660558 -0.232786 -0.804405 -0.139960 0.432067 -0.090984 0.193868 0.169828 0.166676 0.221367 0.202678 0.142170 0.150456 0.180382 0.145075 0.148663 0.144738 0.198699 0.187340 0.204219 0.178549 -0.00000 2.7709 -5.7408 -3.1113 7.0933 -129.3912 -135.2656 -116.9982 -3.6664 -3.0971 7.2791 -2.1728 -8.0473 10.2201 -3.6664 -3.0971 7.2791 25.0289 -36.7988 -12.9246 8.1064 -8.4421 0.4847 -2.5193 -8.6589 19.1237 -6.9567 -4698.3172 -2900.2075 -865.8255 -70.8481 -35.4617 117.2526 151.1041 1.2219 31.8918 -1301.7284 -882.2707 -609.5431 19.5149 12.5269 12.4792 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 PAULAPLA 2021-07-27T00:00:00.000 0 Electronic spectrum penconazole CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3430542 RMSD=6.959e-09 PG=C01 [X(C13H15Cl2N3)] 0 0.1024859376 -0.5724198258 2.3001897306 0 4.4834239593 1.3198081865 -0.2205264927 0 -1.3114364957 -1.8770354124 -0.7439158757 0 -1.9289202476 -2.6950589849 0.1523106643 0 0.1346563783 -3.4779238544 -0.3392199782 0 -1.555900811 0.5366043433 -0.1561970777 0 -2.3309552584 1.8197969131 -0.5239175786 0 -1.8961069737 -0.6003249794 -1.1449974282 0 -0.0534666038 0.7510217003 -0.1213535043 0 -3.8217862899 1.760925384 -0.1729120951 0 0.7738505873 0.2878619097 0.9078948247 0 0.5863669967 1.3890794136 -1.1938568674 0 -4.5495250193 3.0572040465 -0.5350884195 0 2.1577901515 0.4562368657 0.8980901412 0 1.9624669898 1.5732672842 -1.242750679 0 -0.0836563525 -2.3519979291 -1.0102599433 0 2.7334059965 1.1015941921 -0.1861767045 0 -1.0245884276 -3.6367834237 0.3573361398 0 -1.8899829069 0.2200156237 0.8328131124 0 -1.8759718111 2.6608806914 0.0091736277 0 -2.2162809059 2.0300686713 -1.593306436 0 -1.5178788515 -0.3624256401 -2.1399324781 0 -2.9725390946 -0.746492352 -1.2107783767 0 -4.2991864999 0.9223608128 -0.6901710775 0 -3.9276732767 1.5650916872 0.9003858611 0 -0.0116265151 1.7457940573 -2.0234816991 0 -4.1129989568 3.9131438826 -0.0099451501 0 -5.6093452665 3.0061427017 -0.2690351802 0 -4.4836579007 3.2574602119 -1.6095531136 0 2.7641170971 0.0862160217 1.7134045539 0 2.424296484 2.0693279648 -2.0864205627 0 0.5969780341 -1.8635322102 -1.6890819078 0 -1.2087986164 -4.4659094166 1.0225988584 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] 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 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1025,-.5724,2.3002;4.4834,1.3198,-.2205;-1.3114,-1.877,-.7439;-1.9289,-2.6951,.1523;.1347,-3.4779,-.3392;-1.5559,.5366,-.1562;-2.331,1.8198,-.5239;-1.8961,-.6003,-1.145;-.0535,.751,-.1214;-3.8218,1.7609,-.1729;.7739,.2879,.9079;.5864,1.3891,-1.1939;-4.5495,3.0572,-.5351;2.1578,.4562,.8981;1.9625,1.5733,-1.2428;-.0837,-2.352,-1.0103;2.7334,1.1016,-.1862;-1.0246,-3.6368,.3573;-1.89,.22,.8328;-1.876,2.6609,.0092;-2.2163,2.0301,-1.5933;-1.5179,-.3624,-2.1399;-2.9725,-.7465,-1.2108;-4.2992,.9224,-.6902;-3.9277,1.5651,.9004;-.0116,1.7458,-2.0235;-4.113,3.9131,-.0099;-5.6093,3.0061,-.269;-4.4837,3.2575,-1.6096;2.7641,.0862,1.7134;2.4243,2.0693,-2.0864;.597,-1.8635,-1.6891;-1.2088,-4.4659,1.0226; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF14/opt- #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 penconazole CONF14 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 14 14 14 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 1 34.9688527 34.9688527 14.0030740 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 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 1.0078250 3 3 2 2 2 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 1 14.2400000 14.2400000 4.5500000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 961 A 853 A 853 1243 961 74 74 1555.9322274085 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 -0.0381794463 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.396958 0.000000 3.601080 6.638837 0.000000 3.639449 7.574716 1.361496 0.000000 3.925490 6.476427 2.194950 2.261156 0.000000 3.164493 6.090237 2.496164 3.267716 4.359807 0.000000 4.429438 6.839430 3.841144 4.582886 5.846298 1.543538 0.000000 3.983022 6.726067 1.460375 2.464142 3.613012 1.544692 2.536104 0.000000 2.763999 4.573481 2.979389 3.932898 4.238731 1.518057 2.547802 2.503859 0.000000 5.192364 8.317053 4.456754 4.852268 6.567088 2.575554 1.532726 3.198233 3.901640 0.000000 1.768983 4.012379 3.429822 4.095570 4.018085 2.573306 3.746563 3.483090 1.399401 4.945497 0.000000 4.036085 4.017365 3.804157 4.981869 4.962073 2.528391 3.024088 3.181634 1.402415 4.540090 2.380166 0.000000 6.546310 9.203894 5.905552 6.358350 8.042874 3.931764 2.540345 4.559620 5.069930 1.530070 6.171692 5.440037 0.000000 2.692265 2.721329 4.491757 5.214217 4.593651 3.861280 4.902065 4.660967 2.452717 6.213259 1.394179 2.777734 7.335333 0.000000 4.540477 2.732107 4.782454 5.942028 5.447182 3.825465 4.360157 4.429746 2.449001 5.885351 2.773148 1.389233 6.716316 2.422624 0.000000 3.763060 5.913042 1.343120 2.207773 1.328783 3.352753 4.763481 2.524181 3.227971 5.620579 3.373944 3.805036 7.030593 4.068423 4.432649 0.000000 3.988243 1.763905 5.054113 6.022162 5.267723 4.326461 5.126172 5.024764 2.809584 6.588280 2.387260 2.389109 7.548989 1.386887 1.390385 4.532356 0.000000 3.799382 7.432357 2.095650 1.321626 1.361718 4.238299 5.679566 3.498090 4.519409 6.102519 4.352050 5.500970 7.617813 5.212750 6.215095 2.099130 6.072080 0.000000 2.598284 6.552815 2.686710 2.993703 4.375795 1.090862 2.143473 2.141198 2.136631 2.667911 2.665755 3.406818 4.122373 4.055185 4.580461 3.643486 4.815729 3.981191 0.000000 4.429140 6.503319 4.634493 5.358114 6.469075 2.154610 1.094814 3.459477 2.643128 2.151574 3.668852 3.021237 2.757024 4.682079 4.181367 5.420387 4.869897 6.364483 2.576121 0.000000 5.225795 6.875685 4.099472 5.045452 6.118629 2.175275 1.095882 2.687464 2.912108 2.160464 4.269916 2.902630 2.760228 5.274135 4.218233 4.908211 5.228908 6.110511 3.044473 1.755470 0.000000 4.731212 6.521477 2.070151 3.296136 3.959769 2.178281 2.834553 1.090664 2.731104 3.699429 3.868352 2.896667 4.843580 4.838423 4.082236 2.700287 4.902442 4.147421 3.052035 3.726563 2.551587 0.000000 4.670437 7.800101 2.062850 2.596934 4.227883 2.182967 2.732993 1.088301 3.456932 2.843507 4.426522 4.150514 4.172715 5.675752 5.453127 3.311118 6.084656 3.821947 2.506458 3.781658 2.903023 1.768296 0.000000 5.527327 8.804134 4.094650 4.406094 6.256567 2.821268 2.169554 2.881012 4.287079 1.094833 5.356502 4.933575 2.155058 6.665763 6.319599 5.347390 7.052907 5.710172 2.935478 3.063251 2.526097 3.389418 2.194561 0.000000 4.771854 8.489003 4.625653 4.764820 6.593266 2.792751 2.154768 3.605535 4.088537 1.096144 4.871930 4.979296 2.161871 6.185663 6.267923 5.811250 6.765015 5.981832 2.442535 2.490882 3.059995 4.331970 3.273029 1.755277 0.000000 4.907267 4.861850 4.056068 5.303891 5.490479 2.708076 2.762871 3.134849 2.146955 4.235818 3.366825 1.083106 4.952538 3.860688 2.129871 4.221813 3.365395 5.972146 3.743614 2.906003 2.264147 2.593636 3.954615 4.564968 4.890509 0.000000 6.574749 8.981549 6.474075 6.961672 8.531054 4.238061 2.796775 5.155032 5.146963 2.177937 6.153568 5.464118 1.094972 7.217862 6.626169 7.515865 7.403319 8.165450 4.392179 2.563751 3.106533 5.436174 4.945185 3.072809 2.525153 5.056974 0.000000 7.213324 10.232794 6.522496 6.799026 8.662655 4.747817 3.495743 5.249958 5.997930 2.180636 7.037002 6.469702 1.093897 8.257881 7.767470 7.732550 8.557784 8.095728 4.776006 3.759612 3.770849 5.620285 4.682083 2.497202 2.504435 6.000085 1.768850 0.000000 7.140503 9.278602 6.097160 6.712923 8.264864 4.252889 2.807064 4.668376 5.303166 2.177528 6.541976 5.419299 1.094950 7.631773 6.672599 7.154382 7.665492 7.960177 4.681706 3.126693 2.578324 4.709641 4.298155 2.516343 3.077828 4.738727 1.768065 1.768423 0.000000 2.803997 2.866680 5.148098 5.674249 4.881642 4.728722 5.828437 5.509945 3.427402 7.052444 2.156541 3.859044 8.208036 1.081335 3.404823 4.633902 2.154146 5.482147 4.738564 5.573484 6.286276 5.777973 6.492571 7.507767 6.901314 4.941991 8.056677 9.086854 8.580739 0.000000 5.622454 2.878080 5.597482 6.830944 6.250373 4.681557 5.011597 5.165192 3.426183 6.539891 3.855323 2.153461 7.212262 3.402998 1.082193 5.195774 2.154758 7.101159 5.527648 4.820141 4.666868 4.632174 6.149913 6.962059 7.037243 2.458120 7.102650 8.289747 7.025589 4.299637 0.000000 4.222059 5.234002 2.129687 3.234552 2.154560 3.570053 4.847403 2.847313 3.117169 5.912778 3.376991 3.290113 7.213310 3.809320 3.724965 1.078268 3.951585 3.156220 4.109270 5.428615 4.804553 2.632339 3.770677 5.721141 6.239653 3.675522 7.640247 8.015530 7.214135 4.480505 4.354809 0.000000 4.302437 8.211047 3.135822 2.100449 2.153030 5.151231 6.569707 4.484820 5.464411 6.857873 5.151931 6.512771 8.377594 5.964641 7.187516 3.141191 6.928146 1.078869 4.738979 7.229335 7.075006 5.189963 4.683249 6.443410 6.616660 7.021188 8.927993 8.767251 8.792233 6.081375 8.097821 4.169701 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2865,.9758,2.1983;-4.6208,-1.1142,-.2456;1.33,1.7494,-.9253;1.9395,2.6707,-.1294;-.0608,3.4455,-.8446;1.4373,-.5543,.03;2.171,-1.9063,-.0984;1.8756,.4058,-1.098;-.0731,-.7052,.0146;3.6442,-1.8499,.3206;-.9276,-.0607,.9161;-.6883,-1.4747,-.9835;4.3298,-3.2122,.197;-2.3156,-.1773,.8562;-2.0673,-1.6132,-1.0792;.139,2.2234,-1.3264;-2.8665,-.9582,-.1489;1.0694,3.6654,-.1175;1.7371,-.1036,.9771;1.6535,-2.6391,.5291;2.0988,-2.2722,-1.1289;1.5356,.0336,-2.0652;2.9594,.5003,-1.1261;4.1832,-1.118,-.2897;3.7068,-1.4973,1.3566;-.0675,-1.9753,-1.7164;3.8305,-3.9617,.8199;5.3767,-3.1606,.5098;4.307,-3.5709,-.8373;-2.9435,.3346,1.5725;-2.5096,-2.2142,-1.8629;-.5292,1.663,-1.9604;1.2582,4.5786,.4251; 0.3958062 0.2509776 0.1878589 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= 853 RedAO= T EigKep= 1.06D-06 NBF= 853 NBsUse= 850 1.00D-06 EigRej= 5.69D-07 NBFU= 850 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= 948 948 948 948 948 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.34710978298 -1589.39766424520 -0.050554462219 -1589.39756316660 0.000101078608 -1589.39799367026 -0.000430503668 -1589.39802486987 -0.000031199608 -1589.39802762645 -0.000002756581 -1589.39802807574 -0.000000449290 -1589.39802809413 -0.000000018391 -1589.39802809887 -0.000000004732 -1589.39802809915 -0.000000000288 -1589.39802809905 0.000000000099 -1589.39802809907 -0.000000000012 -1589.39802810 12 1.583967304603e+03 -6.852193462957e+03 2.122928974227e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829283964 LenY= 2828359482 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. PT22627.900S 2021-07-27T21:22:26.000 -101.56044 -101.55807 -14.40215 -14.34299 -14.31259 -10.24750 -10.24589 -10.23783 -10.22067 -10.21468 -10.20040 -10.19624 -10.18997 -10.18848 -10.18709 -10.16298 -10.15812 -10.14935 -9.47517 -9.47315 -7.23894 -7.23688 -7.23046 -7.23009 -7.22845 -7.22799 -1.08259 -0.91397 -0.90730 -0.87699 -0.85187 -0.83336 -0.80791 -0.76625 -0.75228 -0.73090 -0.69254 -0.64111 -0.63118 -0.62250 -0.60154 -0.58803 -0.57315 -0.53825 -0.51711 -0.49744 -0.48752 -0.47395 -0.46446 -0.45235 -0.44419 -0.43976 -0.42853 -0.42365 -0.41491 -0.41058 -0.39690 -0.38881 -0.38228 -0.36954 -0.36494 -0.35359 -0.34108 -0.33621 -0.33270 -0.32632 -0.32534 -0.32177 -0.31590 -0.29656 -0.29473 -0.27459 -0.26472 -0.25136 -0.03652 -0.03182 -0.01136 -0.00751 0.00419 0.01207 0.01566 0.01859 0.02395 0.03193 0.03341 0.03721 0.03998 0.04042 0.04999 0.05541 0.05656 0.06061 0.06378 0.06661 0.06915 0.07835 0.08311 0.08546 0.08750 0.08983 0.09488 0.10052 0.10516 0.10702 0.11157 0.11459 0.11932 0.12285 0.12354 0.12599 0.12849 0.13474 0.13925 0.14553 0.14849 0.15417 0.15482 0.15668 0.16043 0.16540 0.16745 0.17175 0.17384 0.17754 0.18262 0.18517 0.18709 0.18809 0.19177 0.19334 0.20013 0.20154 0.20624 0.20944 0.21296 0.21558 0.22047 0.22297 0.22417 0.22542 0.22737 0.23096 0.23538 0.23607 0.23955 0.24525 0.24551 0.24836 0.24957 0.25174 0.25705 0.25956 0.26351 0.26589 0.26756 0.27275 0.27606 0.27856 0.28043 0.28245 0.28713 0.29172 0.30144 0.30290 0.30423 0.30626 0.31354 0.31543 0.32074 0.32412 0.32768 0.33201 0.33613 0.34104 0.34373 0.34508 0.35451 0.35821 0.36271 0.36436 0.37389 0.38013 0.38309 0.38705 0.39481 0.39786 0.39962 0.40804 0.40967 0.41310 0.41952 0.42675 0.43235 0.43402 0.43790 0.44427 0.44754 0.44992 0.45515 0.45907 0.46479 0.46968 0.47777 0.48090 0.48467 0.48801 0.49922 0.50419 0.50520 0.50941 0.51252 0.52471 0.52700 0.53727 0.53849 0.54316 0.54634 0.55334 0.55565 0.55941 0.56623 0.56986 0.57427 0.57736 0.57880 0.58552 0.58838 0.59419 0.59611 0.60181 0.60268 0.60711 0.61238 0.61427 0.61542 0.61694 0.62310 0.62357 0.62999 0.63553 0.64234 0.64443 0.64873 0.65526 0.65799 0.66339 0.66781 0.67018 0.67848 0.68350 0.69247 0.69624 0.70000 0.70467 0.70804 0.71364 0.71659 0.72100 0.72502 0.73128 0.73666 0.74534 0.75125 0.75452 0.75793 0.76535 0.77081 0.77734 0.77997 0.78410 0.79381 0.79831 0.80674 0.80906 0.81745 0.81999 0.83358 0.83827 0.84469 0.85855 0.86998 0.87528 0.87593 0.88473 0.89035 0.89805 0.90952 0.91190 0.91803 0.92539 0.93630 0.93966 0.94206 0.95317 0.96775 0.98040 0.98427 0.98846 0.99639 0.99858 1.00526 1.01333 1.02000 1.02856 1.03458 1.03781 1.04783 1.05772 1.06148 1.06995 1.07613 1.08397 1.09177 1.09213 1.09536 1.10329 1.11236 1.11437 1.11633 1.12072 1.13056 1.13394 1.13592 1.14782 1.15217 1.15558 1.16188 1.16346 1.16500 1.17079 1.17456 1.18221 1.18597 1.19888 1.20012 1.20756 1.21283 1.22011 1.22161 1.22744 1.23101 1.23995 1.24520 1.24652 1.25683 1.25798 1.26371 1.27253 1.27689 1.28092 1.28366 1.29280 1.29548 1.29672 1.30730 1.31207 1.31835 1.32100 1.32987 1.33334 1.33790 1.35003 1.35511 1.36155 1.36572 1.37100 1.37802 1.38361 1.39788 1.40222 1.40355 1.41475 1.41735 1.42499 1.42654 1.43768 1.44278 1.44417 1.45140 1.46187 1.47002 1.47766 1.49057 1.49582 1.50282 1.50774 1.51630 1.52339 1.52972 1.53610 1.54308 1.54800 1.55265 1.56200 1.56757 1.57227 1.57654 1.58902 1.59543 1.61535 1.62399 1.63999 1.64474 1.64951 1.66234 1.67070 1.67929 1.69128 1.69589 1.70340 1.71137 1.72224 1.72691 1.74232 1.75386 1.76749 1.77491 1.79021 1.79534 1.80322 1.81563 1.81733 1.82255 1.84231 1.86701 1.87187 1.87779 1.88807 1.89498 1.91258 1.91891 1.92355 1.92506 1.95176 1.95482 1.97078 1.97276 1.98915 1.99120 1.99546 2.00158 2.01189 2.02399 2.03970 2.04573 2.04897 2.05793 2.06895 2.07297 2.08780 2.09588 2.10700 2.11962 2.12822 2.14095 2.15126 2.16266 2.16653 2.17711 2.18127 2.19974 2.20144 2.20710 2.21229 2.22134 2.23078 2.24046 2.25153 2.25939 2.27013 2.28792 2.29886 2.31301 2.32151 2.32556 2.33676 2.34362 2.35507 2.36571 2.38409 2.38836 2.39161 2.40655 2.41556 2.42448 2.43687 2.44166 2.46589 2.48294 2.49725 2.51387 2.52615 2.55361 2.56433 2.57196 2.58187 2.60115 2.62272 2.64586 2.65293 2.68003 2.68409 2.70628 2.71135 2.72782 2.75193 2.76338 2.77726 2.78531 2.79618 2.81139 2.81364 2.82057 2.82870 2.83725 2.83971 2.85167 2.86528 2.87245 2.87637 2.88365 2.89415 2.90093 2.90417 2.90771 2.91129 2.92352 2.94105 2.94770 2.95344 2.95618 2.97125 2.97789 2.99192 3.00717 3.00871 3.02313 3.02464 3.04514 3.05687 3.06119 3.08692 3.09755 3.12166 3.12713 3.13553 3.14525 3.15474 3.15865 3.16643 3.17270 3.18670 3.19437 3.19558 3.21513 3.22686 3.23528 3.24870 3.25966 3.26561 3.27273 3.28070 3.28925 3.29357 3.30364 3.31056 3.31444 3.31872 3.34128 3.34673 3.34899 3.35884 3.36493 3.37143 3.37998 3.39171 3.40003 3.41091 3.42104 3.42437 3.43613 3.45300 3.45751 3.46862 3.47901 3.49407 3.51448 3.53335 3.53943 3.54705 3.57127 3.58636 3.58823 3.59225 3.61812 3.62495 3.63188 3.63802 3.65262 3.66282 3.67094 3.67455 3.69716 3.70121 3.72184 3.73745 3.74605 3.76111 3.77560 3.78746 3.81877 3.83036 3.84337 3.85203 3.87773 3.89299 3.89699 3.90097 3.91000 3.91660 3.93235 3.94631 3.98156 3.99941 4.00072 4.02254 4.04726 4.05379 4.06373 4.08637 4.10049 4.10621 4.11727 4.12657 4.14497 4.17149 4.17436 4.18675 4.19874 4.20079 4.21343 4.22621 4.24270 4.25494 4.26444 4.27379 4.29413 4.30782 4.31927 4.32155 4.32487 4.33928 4.35659 4.36363 4.37241 4.38661 4.39837 4.40459 4.41394 4.42467 4.43777 4.44669 4.46722 4.47308 4.47885 4.49503 4.51262 4.51598 4.53767 4.54269 4.55050 4.56734 4.58671 4.59370 4.60793 4.61918 4.63520 4.65072 4.66319 4.67347 4.68722 4.69445 4.72729 4.73134 4.75110 4.76626 4.78484 4.78808 4.82666 4.84739 4.87109 4.89059 4.89947 4.91526 4.93877 4.94693 4.95296 4.96140 5.00002 5.01611 5.05685 5.10441 5.11955 5.13295 5.15512 5.17837 5.20091 5.23226 5.24250 5.26400 5.27008 5.27199 5.28496 5.30089 5.33477 5.37716 5.38129 5.44960 5.46201 5.46630 5.50791 5.54164 5.57919 5.60992 5.70987 5.74059 5.76071 5.79808 5.80660 5.82104 5.83887 5.85948 5.87430 5.88594 5.90672 5.92950 5.98778 6.07820 6.13603 6.16799 6.22866 6.40734 6.55245 6.67922 7.10372 7.12893 7.16409 7.17767 7.18140 7.19672 7.20137 7.23283 7.25454 7.27127 7.28331 7.29142 7.30941 7.31269 7.34752 7.35877 7.36475 7.38481 7.40470 7.40908 7.41510 7.44000 7.44095 7.45935 7.47829 7.51517 7.54499 7.58005 7.62278 7.62927 7.63840 7.68176 7.69021 7.71054 7.78537 7.81166 7.83708 7.85605 7.85942 7.90186 7.92610 7.93618 7.94858 7.95919 7.97712 7.98912 8.00966 8.03106 8.08298 8.11609 8.12930 8.18043 8.24341 8.27239 8.29432 8.33398 8.36095 8.37540 8.42581 8.43832 8.52663 8.59298 8.80728 8.86730 9.34542 10.03071 10.12599 10.18820 10.44783 10.49148 10.53380 10.55802 10.57986 10.66735 10.71108 10.79222 10.90745 10.98367 11.08891 11.28068 11.49025 12.29136 24.04593 24.28400 24.42291 24.47494 24.52953 24.54175 24.92689 24.95560 24.98827 25.14888 25.34030 25.39957 25.77063 26.04175 26.37645 27.04701 27.25413 28.11914 28.51575 36.18225 36.21910 36.32191 216.04174 216.16063 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 N N N 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 H -0.658553 -0.395913 -0.082530 -0.749774 -0.948446 -0.236692 -0.163399 0.107027 1.145480 -0.137343 0.814745 -0.494506 -0.622299 -1.240674 -0.944811 0.304682 1.267177 0.477314 0.150801 0.148576 0.183995 0.179044 0.168393 0.154281 0.155541 0.169057 0.158916 0.147559 0.157540 0.167635 0.170548 0.244282 0.202350 -0.00000 2.7741 -5.6792 -3.0620 7.0231 -129.2553 -134.8730 -116.7371 -3.5884 -3.0650 7.0158 -2.3001 -7.9179 10.2180 -3.5884 -3.0650 7.0158 25.5139 -35.9144 -12.6697 7.1443 -7.4793 0.5962 -2.6067 -8.5103 19.0475 -6.7003 -4699.9005 -2895.4737 -864.2613 -67.8159 -35.9086 118.5599 148.5620 0.6599 30.2704 -1300.6734 -880.3920 -608.9790 18.6406 12.1142 12.5052 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 PAULAPLA 2021-07-27T00:00:00.000 0 Single Point penconazole CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3980281 RMSD=6.027e-09 Dipole=-1.105981,1.9773862,-1.5816001 Quadrupole=-1.7602642,-7.3252889,9.0855531,-1.9031563,2.2706497,-2.9550392 PG=C01 [X(C13H15Cl2N3)] 0 0.1024859376 -0.5724198258 2.3001897306 0 4.4834239593 1.3198081865 -0.2205264927 0 -1.3114364957 -1.8770354124 -0.7439158757 0 -1.9289202476 -2.6950589849 0.1523106643 0 0.1346563783 -3.4779238544 -0.3392199782 0 -1.555900811 0.5366043433 -0.1561970777 0 -2.3309552584 1.8197969131 -0.5239175786 0 -1.8961069737 -0.6003249794 -1.1449974282 0 -0.0534666038 0.7510217003 -0.1213535043 0 -3.8217862899 1.760925384 -0.1729120951 0 0.7738505873 0.2878619097 0.9078948247 0 0.5863669967 1.3890794136 -1.1938568674 0 -4.5495250193 3.0572040465 -0.5350884195 0 2.1577901515 0.4562368657 0.8980901412 0 1.9624669898 1.5732672842 -1.242750679 0 -0.0836563525 -2.3519979291 -1.0102599433 0 2.7334059965 1.1015941921 -0.1861767045 0 -1.0245884276 -3.6367834237 0.3573361398 0 -1.8899829069 0.2200156237 0.8328131124 0 -1.8759718111 2.6608806914 0.0091736277 0 -2.2162809059 2.0300686713 -1.593306436 0 -1.5178788515 -0.3624256401 -2.1399324781 0 -2.9725390946 -0.746492352 -1.2107783767 0 -4.2991864999 0.9223608128 -0.6901710775 0 -3.9276732767 1.5650916872 0.9003858611 0 -0.0116265151 1.7457940573 -2.0234816991 0 -4.1129989568 3.9131438826 -0.0099451501 0 -5.6093452665 3.0061427017 -0.2690351802 0 -4.4836579007 3.2574602119 -1.6095531136 0 2.7641170971 0.0862160217 1.7134045539 0 2.424296484 2.0693279648 -2.0864205627 0 0.5969780341 -1.8635322102 -1.6890819078 0 -1.2087986164 -4.4659094166 1.0225988584