Gaussian 16 GINC-DUBNIO PAULAPLA Optimization hexaconazole CONF31 water EM64L-G16RevC.01 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 82 82 558 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C14H17Cl2N3O)] C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 297.0752999999998 0 1 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2523566/Gau-92278.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523566/" chk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF31/opt-b3 #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 hexaconazole CONF31 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 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -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 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7365 1.7287 1.4125 0.9645 1.3361 1.4444 1.3329 1.3062 1.3113 1.3454 1.5361 1.536 1.5365 1.5264 1.0869 1.0946 1.0901 1.0861 1.5266 1.0947 1.0947 1.3964 1.3941 1.5221 1.094 1.0926 1.3872 1.3847 1.0795 1.0908 1.0905 1.0917 1.3821 1.0809 1.381 1.0807 1.0773 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 109.4 121.3026 109.602 128.3816 102.3332 101.8437 108.9675 104.6288 109.7311 109.4652 114.0125 109.6136 114.1339 110.153 107.0568 110.0585 109.2735 105.7848 112.0683 109.0418 107.3839 109.1855 111.4049 107.6278 112.9944 110.2405 110.039 108.7082 108.398 106.2144 125.4918 118.6395 115.8126 113.5999 109.6457 108.5306 109.8482 108.8995 106.0271 122.7816 114.727 122.4796 123.1237 119.5238 117.3517 111.0185 112.4671 111.0705 107.1029 107.5337 107.4068 119.2469 120.1324 120.6194 118.8208 119.9512 121.2279 110.6339 123.203 126.1452 119.3471 120.1601 120.4921 115.5781 121.3852 123.0349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 54.7461 171.7391 -70.7332 -171.9174 -0.8294 97.1914 -141.8071 -25.4636 -72.0791 48.9224 165.2658 1.032 179.5797 171.3106 -10.1418 0.3936 -179.1376 -0.7243 -179.2194 0.195 179.7176 -68.4272 167.1868 52.6236 177.6994 53.3134 -61.2498 54.5238 -69.8621 175.5746 70.0967 -50.8218 -169.5589 -173.2535 65.8281 -52.9091 -47.5115 -168.4299 72.8329 176.7698 -6.075 54.2358 -128.609 -68.859 108.2961 -173.2465 -51.3867 65.4391 -48.81 73.0497 -170.1244 66.941 -171.1993 -54.3734 69.7145 -53.61 -169.0042 -53.0028 -176.3273 68.2786 -168.0475 68.628 -46.7662 0.3401 179.0205 -176.8864 1.794 -178.8803 0.7999 -1.4531 178.2271 176.3748 -63.6368 56.7774 -60.4115 59.5769 179.9911 55.3 175.2884 -64.2974 177.8489 -1.7425 -0.9297 179.479 0.2432 -179.7944 -179.4435 0.5189 179.9174 -0.3901 -0.4934 179.1992 -179.5884 0.7216 0.4497 -179.2404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 578 A 558 A 890 578 1911.9013517976 37 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= 558 RedAO= T EigKep= 1.56D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.98D-07 NBFU= 555 Berny optimization. local minimum Step number 16 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00221 0.00304 0.00405 0.00434 0.00614 0.00782 0.01202 0.01489 0.01841 0.02158 0.02239 0.02267 0.02290 0.02313 0.02316 0.02335 0.02668 0.02678 0.02856 0.03490 0.03582 0.03786 0.04611 0.04799 0.04826 0.04875 0.05138 0.05460 0.05538 0.05608 0.05752 0.06712 0.06980 0.08364 0.08558 0.08594 0.08984 0.09627 0.12118 0.12357 0.12528 0.13049 0.15553 0.15816 0.15977 0.15997 0.16002 0.16012 0.16014 0.16021 0.16075 0.17594 0.19176 0.19892 0.21916 0.22426 0.22617 0.23162 0.23376 0.23533 0.24483 0.24693 0.25004 0.26230 0.26637 0.28720 0.29225 0.29709 0.29833 0.30245 0.32032 0.32236 0.32991 0.34254 0.34316 0.34380 0.34525 0.34550 0.34647 0.34736 0.34829 0.34948 0.35325 0.35482 0.35878 0.35910 0.36138 0.36258 0.36724 0.39737 0.40859 0.42786 0.43694 0.46166 0.47952 0.48674 0.49460 0.50198 0.53320 0.54535 0.56424 0.60524 0.61421 0.64851 -1.18333285e-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 R35 R36 R37 R38 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 A60 A61 A62 A63 A64 A65 A66 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.34397 3.33080 2.71488 1.82551 2.57688 2.75491 2.53895 2.49594 2.50917 2.57460 2.92040 2.91949 2.91789 2.89495 2.05602 2.06855 2.05971 2.05316 2.90059 2.07046 2.07216 2.65166 2.64749 2.89495 2.07246 2.07006 2.63227 2.62741 2.04195 2.06742 2.06652 2.06972 2.62164 2.04342 2.62043 2.04478 2.03567 2.03879 1.90159 2.12073 1.90887 2.24241 1.79261 1.79115 1.89177 1.81773 1.91640 1.90251 2.00642 1.91934 1.99748 1.91795 1.84572 1.92123 1.91424 1.86106 1.96580 1.89424 1.87323 1.89251 1.93613 1.90070 1.97461 1.91255 1.91663 1.90182 1.89812 1.85628 2.18563 2.07271 2.02340 1.98622 1.90701 1.89272 1.91354 1.90252 1.85733 2.14046 2.00251 2.14001 2.14713 2.07284 2.06317 1.93694 1.95355 1.93385 1.87565 1.88207 1.87880 2.07283 2.10132 2.10899 2.06922 2.10249 2.11147 1.92812 2.14369 2.21129 2.07809 2.09150 2.11358 2.00387 2.12491 2.15437 0.99439 3.01827 -1.21036 -3.00872 -0.01445 1.68454 -2.50302 -0.45141 -1.27921 0.81641 2.86802 0.01796 -3.13723 2.99899 -0.15620 0.00669 -3.12701 -0.01285 -3.14019 0.00359 3.13714 -1.33683 2.77449 0.77213 2.97823 0.80637 -1.19600 0.81455 -1.35731 2.92351 1.16244 -0.93418 -3.02061 -3.10440 1.08216 -1.00427 -0.89007 -2.98670 1.21006 3.06349 -0.13823 0.92529 -2.27643 -1.22946 1.85200 3.03489 -1.12229 0.91068 -1.07818 1.04783 3.08080 0.96425 3.09026 -1.15996 1.13470 -1.01041 -3.02810 -0.99732 3.14075 1.12307 -3.01391 1.12417 -0.89352 -0.01350 3.10546 -3.09649 0.02247 -3.10449 0.02695 -0.01750 3.11394 3.06245 -1.12529 0.97204 -1.07920 1.01624 3.11357 0.94752 3.04296 -1.14290 3.10721 -0.02451 -0.01340 3.13806 0.00354 3.14085 -3.12796 0.00935 -3.13739 -0.00195 -0.00571 3.12973 -3.14108 0.00671 0.00482 -3.13057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 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0.00015 0.00014 0.00015 0.00015 0.00003 0.00003 0.00003 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 3.34396 3.33079 2.71488 1.82551 2.57688 2.75490 2.53896 2.49594 2.50917 2.57460 2.92040 2.91949 2.91789 2.89495 2.05602 2.06855 2.05971 2.05316 2.90059 2.07046 2.07216 2.65166 2.64749 2.89495 2.07246 2.07006 2.63227 2.62741 2.04195 2.06742 2.06651 2.06972 2.62163 2.04342 2.62043 2.04478 2.03567 2.03879 1.90159 2.12074 1.90887 2.24239 1.79261 1.79115 1.89177 1.81771 1.91640 1.90251 2.00643 1.91934 1.99748 1.91795 1.84572 1.92123 1.91424 1.86107 1.96579 1.89423 1.87325 1.89250 1.93613 1.90070 1.97462 1.91256 1.91662 1.90182 1.89811 1.85629 2.18564 2.07271 2.02340 1.98623 1.90702 1.89272 1.91354 1.90252 1.85733 2.14047 2.00251 2.14001 2.14713 2.07284 2.06317 1.93693 1.95355 1.93385 1.87565 1.88207 1.87879 2.07284 2.10132 2.10898 2.06922 2.10249 2.11147 1.92811 2.14369 2.21129 2.07810 2.09150 2.11357 2.00387 2.12491 2.15437 0.99442 3.01829 -1.21035 -3.00870 -0.01445 1.68444 -2.50314 -0.45153 -1.27930 0.81631 2.86792 0.01796 -3.13724 2.99898 -0.15622 0.00668 -3.12701 -0.01286 -3.14019 0.00359 3.13713 -1.33671 2.77461 0.77224 2.97837 0.80650 -1.19586 0.81469 -1.35718 2.92364 1.16239 -0.93421 -3.02064 -3.10447 1.08212 -1.00431 -0.89013 -2.98673 1.21003 3.06350 -0.13822 0.92529 -2.27644 -1.22947 1.85199 3.03502 -1.12214 0.91083 -1.07805 1.04797 3.08094 0.96439 3.09041 -1.15981 1.13473 -1.01038 -3.02807 -0.99730 3.14077 1.12308 -3.01389 1.12418 -0.89351 -0.01351 3.10545 -3.09648 0.02247 -3.10448 0.02696 -0.01750 3.11394 3.06246 -1.12529 0.97204 -1.07919 1.01625 3.11358 0.94752 3.04297 -1.14289 3.10720 -0.02452 -0.01340 3.13806 0.00354 3.14085 -3.12795 0.00935 -3.13738 -0.00195 -0.00571 3.12973 -3.14109 0.00670 0.00482 -3.13058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000651 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.287308e-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 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7696 1.7626 1.4367 0.966 1.3636 1.4578 1.3436 1.3208 1.3278 1.3624 1.5454 1.5449 1.5441 1.5319 1.088 1.0946 1.09 1.0865 1.5349 1.0956 1.0965 1.4032 1.401 1.5319 1.0967 1.0954 1.3929 1.3904 1.0806 1.094 1.0936 1.0952 1.3873 1.0813 1.3867 1.082 1.0772 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|-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 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.9534 121.5087 109.3701 128.4806 102.7092 102.6252 108.3905 104.1481 109.8014 109.0061 114.9596 109.9699 114.4472 109.8904 105.7521 110.0784 109.6779 106.631 112.6319 108.5322 107.3281 108.4327 110.9321 108.902 113.1368 109.5812 109.8149 108.9661 108.7542 106.3571 125.2276 118.7577 115.9322 113.8022 109.2639 108.445 109.6377 109.0062 106.417 122.6393 114.7356 122.6136 123.0214 118.7651 118.211 110.9782 111.9303 110.8016 107.4668 107.8346 107.647 118.7646 120.3969 120.8361 118.5576 120.4638 120.9781 110.4729 122.8242 126.6976 119.066 119.834 121.099 114.8135 121.7483 123.4366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 56.9746 172.9343 -69.3487 -172.3867 -0.828 96.517 -143.4128 -25.8641 -73.2933 46.777 164.3257 1.0291 -179.7502 171.8295 -8.9498 0.3832 -179.1645 -0.7363 -179.9196 0.2055 179.7446 -76.5949 158.9665 44.2396 170.6399 46.2014 -68.5256 46.6704 -77.7681 167.5049 66.6031 -53.5246 -173.0679 -177.8693 62.0031 -57.5403 -50.9975 -171.1252 69.3315 175.5252 -7.9197 53.0153 -130.4296 -70.4431 106.112 173.8862 -64.3023 52.178 -61.7751 60.0363 176.5166 55.2475 177.059 -66.4607 65.0135 -57.8921 -173.4972 -57.1424 179.9519 64.3469 -172.6844 64.4099 -51.1951 -0.7736 177.9296 -177.4156 1.2876 -177.8741 1.5443 -1.0029 178.4156 175.4656 -64.4743 55.6938 -61.8336 58.2265 178.3946 54.2887 174.3489 -65.4831 178.0299 -1.4046 -0.7678 179.7977 0.2029 179.9572 -179.2186 0.5357 -179.7592 -0.1116 -0.3273 179.3203 -179.9707 0.3843 0.2763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0481480270 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 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.307421 0.000000 4.625075 6.632749 0.000000 4.073225 6.378850 2.888865 0.000000 3.849425 5.779575 3.998365 1.336077 0.000000 5.850598 6.502169 4.157791 2.174352 2.243542 0.000000 3.235459 6.075496 1.412485 2.472439 3.333390 4.256317 0.000000 3.235416 6.891242 2.401081 3.801480 4.600330 5.744308 1.536105 0.000000 3.419310 6.751714 2.334620 1.444420 2.424210 3.575018 1.536043 2.508305 0.000000 3.906425 6.773099 3.035965 5.033140 5.763610 6.762757 2.570365 1.526375 3.899884 0.000000 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3.593171 7.679459 5.288695 4.545374 0.000000 3.939666 1.728732 4.957475 4.830846 4.418505 5.285592 4.346885 5.206657 5.074762 5.213247 2.812528 6.392757 2.389138 2.380759 6.396438 1.382140 1.380981 5.308753 0.000000 5.027328 5.864427 4.556803 2.058319 1.306166 1.345374 4.225831 5.639863 3.444629 6.704861 3.909549 8.046926 4.260465 3.944408 8.281989 4.663014 4.368099 2.062417 4.709563 0.000000 2.527438 6.951157 3.331480 4.016672 4.587037 6.096245 2.165949 1.086876 2.690908 2.156179 2.907808 2.712028 3.059450 4.216341 2.779772 4.381662 5.269135 5.078389 5.322491 5.767759 0.000000 4.138568 7.920888 2.558775 4.080045 5.068139 6.022976 2.131669 1.094553 2.710500 2.151927 3.486533 2.841725 4.222170 4.497130 3.653947 5.564468 5.780588 4.803017 6.216840 6.073112 1.739703 0.000000 4.323168 7.794280 2.493415 2.074165 3.230401 3.983497 2.156004 2.779586 1.090122 4.211035 3.447180 5.237968 4.260095 4.316296 5.769717 5.549238 5.591749 2.764649 6.104333 4.104469 3.069406 2.529399 0.000000 2.772520 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5.081700 1.092649 5.375822 5.759422 2.141964 6.218348 6.563409 7.856441 6.756090 8.826031 3.753446 3.750085 6.157272 6.079101 2.510784 2.367212 1.746672 0.000000 4.959208 6.608171 0.964513 3.793768 4.813663 4.939358 1.957152 2.528790 3.195390 2.635704 2.668480 4.061964 3.984455 2.743837 5.155614 4.976777 4.040465 3.895911 4.987921 5.343597 3.565549 2.749306 3.367967 4.059569 2.921831 2.119455 4.313281 4.470046 0.000000 4.889881 4.811711 2.268860 3.458028 4.000175 3.838237 2.693824 3.921808 3.644612 4.075901 2.142904 5.593481 3.353323 1.079478 6.335581 3.828902 2.110934 3.341658 3.344722 4.147802 4.654816 4.526569 4.270113 4.445636 3.743453 3.870573 6.128855 5.961645 2.250107 0.000000 4.925042 8.654543 6.388002 7.720962 8.174383 9.713773 5.559840 4.152359 6.426180 3.494273 5.866956 2.167372 5.641867 6.903857 1.090777 6.464731 7.611189 8.721590 7.400204 9.342971 3.747304 4.482853 6.688017 6.117690 3.726315 4.283100 2.506215 2.459125 6.113791 7.387829 0.000000 3.373671 7.780534 5.293835 6.164459 6.554607 8.222673 4.239687 2.919673 4.878806 2.867590 4.605060 2.185086 4.316859 5.825553 1.090516 5.316611 6.621244 7.261305 6.387819 7.771924 2.206005 3.368344 5.210062 4.442533 3.131372 3.884971 2.522228 3.068764 5.253120 6.380410 1.754612 0.000000 3.701262 6.907942 5.587391 6.773564 7.068763 8.619007 4.647862 3.547720 5.661502 2.795096 4.550861 2.168709 4.160026 5.506555 1.091688 4.813754 6.037336 7.768649 5.717182 8.168867 3.170490 4.273559 6.179173 5.388471 2.526350 3.727655 3.069058 2.517727 5.309754 6.132154 1.760417 1.758776 0.000000 2.732968 2.839130 5.823879 5.264251 4.633056 6.240473 4.750767 5.208595 5.225280 5.364021 3.412402 6.191072 2.144278 3.830776 5.696087 1.080892 3.380793 6.160531 2.144870 5.314388 4.880895 6.264423 6.293373 4.919045 4.516597 6.100623 7.060166 6.704893 5.971379 4.909747 6.601532 5.487378 4.947871 0.000000 5.572933 2.867183 4.635333 5.045209 4.967042 4.887936 4.661060 5.764438 5.505233 5.665783 3.411960 7.044563 3.841244 2.139978 7.479689 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0.000000 5.268711 9.361345 6.390992 7.842514 8.472886 9.902575 5.643960 4.146680 6.449423 3.513290 6.170831 2.178026 6.071033 7.258317 1.094029 7.032288 8.097863 8.795067 7.979008 9.659176 3.847013 4.303543 6.518701 6.213298 3.767739 4.311555 2.523568 2.466001 6.141798 7.645542 0.000000 3.936527 8.607088 5.281964 6.300639 6.908776 8.433628 4.342246 2.884735 4.887249 2.885520 5.009962 2.189531 4.914597 6.258533 1.093553 6.050034 7.202913 7.335724 7.093830 8.136722 2.292196 3.096534 4.962674 4.543701 3.208080 3.891424 2.514682 3.077263 5.273713 6.679767 1.763789 0.000000 3.757530 7.704307 5.737607 6.897101 7.316456 8.908151 4.754700 3.483763 5.627533 2.802353 4.910690 2.176727 4.551779 6.017502 1.095248 5.382745 6.689943 7.940753 6.394580 8.504546 3.071264 4.078089 5.980518 5.299195 2.571515 3.766733 3.077518 2.535469 5.538006 6.592743 1.769304 1.766807 0.000000 2.764235 2.864062 5.864603 5.388284 4.780886 6.490162 4.768712 5.245068 5.259591 5.253855 3.426665 6.348135 2.152627 3.849393 6.264690 1.081329 3.397152 6.351528 2.152160 5.550267 5.026792 6.317877 6.315692 4.904511 4.332424 5.727098 7.258159 6.682265 5.993931 4.929717 7.233862 6.301792 5.503995 0.000000 5.621045 2.883862 4.674534 5.064441 4.919321 4.992992 4.686659 5.826772 5.513359 5.730965 3.426969 7.195763 3.856036 2.151614 7.988023 3.398872 1.082050 5.091869 2.153665 4.853895 6.379942 6.589011 6.380429 5.993125 5.232142 5.378571 7.798636 7.350656 4.566486 2.449852 8.998731 8.177062 7.638343 4.295722 0.000000 6.089291 7.657749 2.747019 2.129471 3.235223 2.152437 3.394302 4.669786 2.848846 5.767941 4.100395 7.027509 5.254655 4.076565 7.802720 6.172257 5.185918 1.077230 6.126366 3.155942 5.228304 4.558617 2.743083 3.822169 6.179943 5.567895 6.930863 7.774115 3.571736 3.520411 8.769754 7.390499 8.098102 7.111748 5.535772 0.000000 5.821456 5.901607 5.568879 3.137074 2.099547 2.154074 5.234827 6.654188 4.481884 7.648844 4.760513 9.066917 4.982734 4.623621 9.397933 5.126238 4.767870 3.141973 5.015059 1.078883 6.731495 7.139881 5.180550 4.640165 7.462922 7.765520 9.413737 9.777962 6.304869 4.845274 10.479078 8.961229 9.226332 5.681723 5.097539 4.169232 0.000000 C14H17Cl2N3O 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 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3043973 0.2459902 0.1703438 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= 574 573 573 573 574 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1885.1092716037 37 37 37 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 -0.0468976796 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1888.6837500756 37 37 37 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 -0.0479154325 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1890.4840794547 37 37 37 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 -0.0477446146 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1888.0261737656 37 37 37 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 -0.0475757410 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1887.5445363963 37 37 37 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 -0.0474508780 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1887.5680472579 37 37 37 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 -0.0475187592 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1887.6847224394 37 37 37 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 -0.0475524502 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1887.4593571869 37 37 37 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 -0.0475488597 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1887.3419065715 37 37 37 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 -0.0475369720 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1887.2917833375 37 37 37 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 -0.0475337127 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1887.2787959544 37 37 37 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 -0.0475395027 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1887.2314901698 37 37 37 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 -0.0475369357 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1887.2120372553 37 37 37 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 -0.0475336290 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1887.1906314701 37 37 37 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 -0.0475321741 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1887.1732764460 37 37 37 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 -0.0475308757 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 558 RedAO= T EigKep= 1.52D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.96D-07 NBFU= 555 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= 573 573 573 573 573 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.36748189659 -1703.58635340090 -0.218871504308 -1703.89159992644 -0.305246525540 -1703.90216702320 -0.010567096754 -1703.91258942579 -0.010422402597 -1703.91297421506 -0.000384789271 -1703.91302268581 -0.000048470741 -1703.91302524267 -0.000002556863 -1703.91302548246 -0.000000239795 -1703.91302551891 -0.000000036444 -1703.91302552124 -0.000000002336 -1703.91302552172 -0.000000000480 -1703.91302552173 -0.000000000009 -1703.91302552180 -0.000000000069 -1703.91302552185 -0.000000000050 -1703.91302552 15 1.698980299831e+03 -7.833977721253e+03 2.519225588520e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. -2.43918847e+00 -2.28313397e-02 -1.01694644e+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 34 35 36 37 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006286533 -0.001911060 -0.013406798 -0.009874442 0.011374038 -0.000124769 0.001022290 -0.007415294 0.012519266 0.012611697 -0.004953610 0.002578755 -0.002096628 0.008837523 -0.016485704 -0.012201635 -0.003984213 0.008186562 0.001674430 0.003721059 -0.009539060 0.003758378 -0.001526443 -0.002442287 0.006722165 -0.003760644 -0.004821187 -0.000373271 0.001547584 0.002880723 0.000439531 0.000137408 0.001795295 0.002443076 0.000245080 0.001619999 -0.002201130 0.001671937 0.004464477 -0.000811414 -0.001014163 0.004918430 0.001142978 0.001438184 -0.003764934 -0.000919128 0.003293853 -0.003746034 -0.001961199 -0.000268945 0.004883797 0.009667122 -0.007972652 0.011772492 0.005055821 -0.005737333 -0.000271956 -0.019000037 0.003772037 -0.004944320 -0.000988957 0.000419679 0.000233231 -0.000739787 -0.000902450 0.001076552 0.000256825 0.000362390 0.001751475 -0.000358869 0.001112888 -0.000009424 -0.000845027 0.000489197 -0.000733672 -0.000837040 -0.000972387 0.001005490 0.000809986 -0.001815101 -0.000142540 0.000721820 0.001413761 0.001180635 0.000167635 0.000690350 0.001378436 0.001047492 -0.001108214 -0.000044383 0.002260018 0.000707818 -0.000625362 -0.000821213 -0.001566981 -0.000962242 -0.001610574 0.001708282 0.000381416 -0.000228640 0.000276700 -0.000488332 -0.000999756 0.000755828 0.000510290 0.001247000 0.000697979 -0.000356652 -0.000466051 0.000235912 -0.000227666 0.019000037 0.004838178 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1703.91721883111 -1703.91721981528 -0.000000984171 -1703.91721981891 -0.000000003629 -1703.91721982748 -0.000000008574 -1703.91721982803 -0.000000000548 -1703.91721982819 -0.000000000157 -1703.91721982810 0.000000000090 -1703.91721982794 0.000000000162 -1703.91721982804 -0.000000000108 -1703.91721983 9 1.698345468052e+03 -7.784007186152e+03 2.494612311344e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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) PT162905.400S Tue Jul 13 19:14:01 2021 -2.41503821e+00 1.40872747e-01 -1.02909619e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1703.9172198 2.695E-9 2.499E-6 -0.5251714,-4.3447,4.8698715,-8.2050932,3.3045267,2.4997926 C01 [X(C14H17Cl2N3O1)] 2.5267692 0.2041884 0.6964469 -0.000003631 -0.000001141 -0.000000557 0.000000864 -0.000003077 -0.000002695 0.000001393 -0.000001082 -0.000000739 0.000001921 0.000003655 -0.000002589 0.000003281 -0.000000568 -0.000000469 0.000002500 -0.000002708 0.000007573 -0.000000505 0.000003913 -0.000000015 -0.000000205 -0.000003638 -0.000001717 0.000001560 -0.000003273 0.000005219 -0.000002381 0.000007119 -0.000000105 -0.000003041 0.000001347 0.000002331 0.000001758 0.000001251 -0.000002693 0.000000014 -0.000001731 -0.000000649 -0.000000215 0.000003819 -0.000004310 0.000001238 0.000000400 -0.000004981 -0.000001031 -0.000003825 0.000000800 0.000001453 -0.000000532 -0.000000018 0.000001175 -0.000004264 0.000008360 -0.000001002 0.000000333 -0.000002314 -0.000003646 0.000000179 0.000004337 -0.000000785 -0.000000289 0.000001063 -0.000000078 0.000002394 0.000001246 -0.000001026 -0.000000270 0.000004643 0.000000526 -0.000001635 0.000002230 0.000000500 -0.000000558 -0.000002200 0.000002107 0.000000187 -0.000002425 -0.000000550 0.000001738 -0.000001953 -0.000001045 0.000001418 -0.000004105 0.000001067 0.000001978 0.000000074 -0.000000080 0.000001752 -0.000000042 -0.000002166 0.000000828 -0.000002632 -0.000000888 0.000000234 -0.000000727 -0.000001551 -0.000001447 -0.000003799 -0.000001676 -0.000002140 -0.000002484 0.000000162 0.000001547 -0.000001115 0.000002483 0.000000772 0.000003457 0.000001500 -0.000002684 0.000003998 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization hexaconazole CONF31 water EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] 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 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization hexaconazole CONF31 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 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF31/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 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7696 1.7626 1.4367 0.966 1.3636 1.4578 1.3436 1.3208 1.3278 1.3624 1.5454 1.5449 1.5441 1.5319 1.088 1.0946 1.09 1.0865 1.5349 1.0956 1.0965 1.4032 1.401 1.5319 1.0967 1.0954 1.3929 1.3904 1.0806 1.094 1.0936 1.0952 1.3873 1.0813 1.3867 1.082 1.0772 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|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 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.9534 121.5087 109.3701 128.4806 102.7092 102.6252 108.3905 104.1481 109.8014 109.0061 114.9596 109.9699 114.4472 109.8904 105.7521 110.0784 109.6779 106.631 112.6319 108.5322 107.3281 108.4327 110.9321 108.902 113.1368 109.5812 109.8149 108.9661 108.7542 106.3571 125.2276 118.7577 115.9322 113.8022 109.2639 108.445 109.6377 109.0062 106.417 122.6393 114.7356 122.6136 123.0214 118.7651 118.211 110.9782 111.9303 110.8016 107.4668 107.8346 107.647 118.7646 120.3969 120.8361 118.5576 120.4638 120.9781 110.4729 122.8242 126.6976 119.066 119.834 121.099 114.8135 121.7483 123.4366 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 56.9746 172.9343 -69.3487 -172.3867 -0.828 96.517 -143.4128 -25.8641 -73.2933 46.777 164.3257 1.0291 -179.7502 171.8295 -8.9498 0.3832 -179.1645 -0.7363 -179.9196 0.2055 179.7446 -76.5949 158.9665 44.2396 170.6399 46.2014 -68.5256 46.6704 -77.7681 167.5049 66.6031 -53.5246 -173.0679 -177.8693 62.0031 -57.5403 -50.9975 -171.1252 69.3315 175.5252 -7.9197 53.0153 -130.4296 -70.4431 106.112 173.8862 -64.3023 52.178 -61.7751 60.0363 176.5166 55.2475 177.059 -66.4607 65.0135 -57.8921 -173.4972 -57.1424 179.9519 64.3469 -172.6844 64.4099 -51.1951 -0.7736 177.9296 -177.4156 1.2876 -177.8741 1.5443 -1.0029 178.4156 175.4656 -64.4743 55.6938 -61.8336 58.2265 178.3946 54.2887 174.3489 -65.4831 178.0299 -1.4046 -0.7678 179.7977 0.2029 179.9572 -179.2186 0.5357 -179.7592 -0.1116 -0.3273 179.3203 -179.9707 0.3843 0.2763 -179.3686 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00092 0.00204 0.00257 0.00321 0.00380 0.00427 0.00510 0.00824 0.00987 0.01319 0.01734 0.01785 0.02057 0.02370 0.02396 0.02503 0.02665 0.02937 0.03397 0.03586 0.03669 0.03733 0.03760 0.03837 0.03888 0.04128 0.04248 0.04496 0.04624 0.04986 0.05457 0.05784 0.07013 0.07146 0.07252 0.07519 0.07705 0.08269 0.08501 0.10169 0.10900 0.11061 0.11331 0.11934 0.11949 0.11963 0.12312 0.12423 0.13273 0.14000 0.14797 0.15324 0.15730 0.15909 0.17253 0.17714 0.18141 0.19065 0.19618 0.20522 0.21225 0.22311 0.22409 0.22556 0.22974 0.23889 0.25255 0.25292 0.26067 0.26677 0.28021 0.28677 0.30182 0.30601 0.31740 0.32174 0.32446 0.32837 0.32976 0.33036 0.33087 0.33664 0.33958 0.34076 0.34403 0.34813 0.35207 0.35548 0.36259 0.36449 0.36726 0.37113 0.37347 0.38011 0.39834 0.39984 0.42010 0.43964 0.46090 0.46489 0.48885 0.50434 0.51778 0.55083 0.63676 Angle between quadratic step and forces= 75.69 degrees. 1 2 0.00026448 0.00000004 0.00000003 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 R35 R36 R37 R38 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 A60 A61 A62 A63 A64 A65 A66 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.34397 3.33080 2.71488 1.82551 2.57688 2.75491 2.53895 2.49594 2.50917 2.57460 2.92040 2.91949 2.91789 2.89495 2.05602 2.06855 2.05971 2.05316 2.90059 2.07046 2.07216 2.65166 2.64749 2.89495 2.07246 2.07006 2.63227 2.62741 2.04195 2.06742 2.06652 2.06972 2.62164 2.04342 2.62043 2.04478 2.03567 2.03879 1.90159 2.12073 1.90887 2.24241 1.79261 1.79115 1.89177 1.81773 1.91640 1.90251 2.00642 1.91934 1.99748 1.91795 1.84572 1.92123 1.91424 1.86106 1.96580 1.89424 1.87323 1.89251 1.93613 1.90070 1.97461 1.91255 1.91663 1.90182 1.89812 1.85628 2.18563 2.07271 2.02340 1.98622 1.90701 1.89272 1.91354 1.90252 1.85733 2.14046 2.00251 2.14001 2.14713 2.07284 2.06317 1.93694 1.95355 1.93385 1.87565 1.88207 1.87880 2.07283 2.10132 2.10899 2.06922 2.10249 2.11147 1.92812 2.14369 2.21129 2.07809 2.09150 2.11358 2.00387 2.12491 2.15437 0.99439 3.01827 -1.21036 -3.00872 -0.01445 1.68454 -2.50302 -0.45141 -1.27921 0.81641 2.86802 0.01796 -3.13723 2.99899 -0.15620 0.00669 -3.12701 -0.01285 -3.14019 0.00359 3.13714 -1.33683 2.77449 0.77213 2.97823 0.80637 -1.19600 0.81455 -1.35731 2.92351 1.16244 -0.93418 -3.02061 -3.10440 1.08216 -1.00427 -0.89007 -2.98670 1.21006 3.06349 -0.13823 0.92529 -2.27643 -1.22946 1.85200 3.03489 -1.12229 0.91068 -1.07818 1.04783 3.08080 0.96425 3.09026 -1.15996 1.13470 -1.01041 -3.02810 -0.99732 3.14075 1.12307 -3.01391 1.12417 -0.89352 -0.01350 3.10546 -3.09649 0.02247 -3.10449 0.02695 -0.01750 3.11394 3.06245 -1.12529 0.97204 -1.07920 1.01624 3.11357 0.94752 3.04296 -1.14290 3.10721 -0.02451 -0.01340 3.13806 0.00354 3.14085 -3.12796 0.00935 -3.13739 -0.00195 -0.00571 3.12973 -3.14108 0.00671 0.00482 -3.13057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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 -0.00037 -0.00042 -0.00041 -0.00033 -0.00038 -0.00037 -0.00001 -0.00002 -0.00004 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00018 0.00018 0.00016 0.00021 0.00021 0.00019 0.00018 0.00018 0.00016 -0.00012 -0.00005 -0.00007 -0.00014 -0.00007 -0.00009 -0.00013 -0.00006 -0.00008 0.00001 0.00003 0.00001 0.00003 0.00000 0.00002 0.00008 0.00010 0.00013 0.00008 0.00010 0.00013 0.00009 0.00011 0.00014 -0.00002 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 -0.00006 -0.00006 -0.00006 0.00005 0.00003 0.00003 0.00001 -0.00003 -0.00005 -0.00001 -0.00003 -0.00014 -0.00013 -0.00014 -0.00014 -0.00013 -0.00014 -0.00013 -0.00013 -0.00013 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 3.34397 3.33079 2.71488 1.82551 2.57688 2.75489 2.53896 2.49594 2.50917 2.57461 2.92039 2.91949 2.91789 2.89496 2.05601 2.06855 2.05970 2.05316 2.90059 2.07045 2.07216 2.65166 2.64749 2.89495 2.07246 2.07006 2.63227 2.62741 2.04195 2.06741 2.06651 2.06972 2.62163 2.04342 2.62042 2.04478 2.03567 2.03879 1.90158 2.12077 1.90887 2.24236 1.79261 1.79115 1.89176 1.81770 1.91641 1.90251 2.00642 1.91936 1.99747 1.91795 1.84573 1.92123 1.91422 1.86108 1.96579 1.89420 1.87327 1.89250 1.93614 1.90071 1.97461 1.91256 1.91661 1.90183 1.89809 1.85631 2.18564 2.07272 2.02339 1.98624 1.90701 1.89271 1.91354 1.90252 1.85733 2.14048 2.00250 2.14001 2.14714 2.07284 2.06316 1.93693 1.95355 1.93386 1.87566 1.88207 1.87879 2.07284 2.10132 2.10898 2.06922 2.10250 2.11146 1.92812 2.14368 2.21130 2.07809 2.09150 2.11357 2.00387 2.12491 2.15437 0.99438 3.01824 -1.21037 -3.00867 -0.01444 1.68417 -2.50344 -0.45182 -1.27954 0.81603 2.86765 0.01795 -3.13725 2.99895 -0.15625 0.00668 -3.12701 -0.01285 -3.14017 0.00359 3.13713 -1.33666 2.77467 0.77228 2.97844 0.80658 -1.19581 0.81473 -1.35713 2.92367 1.16232 -0.93423 -3.02067 -3.10455 1.08208 -1.00435 -0.89021 -2.98676 1.20999 3.06350 -0.13820 0.92530 -2.27639 -1.22946 1.85202 3.03497 -1.12219 0.91081 -1.07810 1.04793 3.08092 0.96434 3.09037 -1.15982 1.13468 -1.01043 -3.02811 -0.99736 3.14072 1.12303 -3.01397 1.12410 -0.89358 -0.01345 3.10548 -3.09645 0.02248 -3.10452 0.02691 -0.01752 3.11391 3.06232 -1.12542 0.97190 -1.07934 1.01611 3.11344 0.94739 3.04284 -1.14303 3.10719 -0.02454 -0.01340 3.13807 0.00355 3.14084 -3.12793 0.00936 -3.13740 -0.00196 -0.00572 3.12972 -3.14108 0.00671 0.00483 -3.13056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001435 0.000264 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.894399e-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 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7696 1.7626 1.4367 0.966 1.3636 1.4578 1.3436 1.3208 1.3278 1.3624 1.5454 1.5449 1.5441 1.5319 1.088 1.0946 1.09 1.0865 1.5349 1.0956 1.0965 1.4032 1.401 1.5319 1.0967 1.0954 1.3929 1.3904 1.0806 1.094 1.0936 1.0952 1.3873 1.0813 1.3867 1.082 1.0772 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|-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 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.9534 121.5087 109.3701 128.4806 102.7092 102.6252 108.3905 104.1481 109.8014 109.0061 114.9596 109.9699 114.4472 109.8904 105.7521 110.0784 109.6779 106.631 112.6319 108.5322 107.3281 108.4327 110.9321 108.902 113.1368 109.5812 109.8149 108.9661 108.7542 106.3571 125.2276 118.7577 115.9322 113.8022 109.2639 108.445 109.6377 109.0062 106.417 122.6393 114.7356 122.6136 123.0214 118.7651 118.211 110.9782 111.9303 110.8016 107.4668 107.8346 107.647 118.7646 120.3969 120.8361 118.5576 120.4638 120.9781 110.4729 122.8242 126.6976 119.066 119.834 121.099 114.8135 121.7483 123.4366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 56.9746 172.9343 -69.3487 -172.3867 -0.828 96.517 -143.4128 -25.8641 -73.2933 46.777 164.3257 1.0291 -179.7502 171.8295 -8.9498 0.3832 -179.1645 -0.7363 -179.9196 0.2055 179.7446 -76.5949 158.9665 44.2396 170.6399 46.2014 -68.5256 46.6704 -77.7681 167.5049 66.6031 -53.5246 -173.0679 -177.8693 62.0031 -57.5403 -50.9975 -171.1252 69.3315 175.5252 -7.9197 53.0153 -130.4296 -70.4431 106.112 173.8862 -64.3023 52.178 -61.7751 60.0363 176.5166 55.2475 177.059 -66.4607 65.0135 -57.8921 -173.4972 -57.1424 179.9519 64.3469 -172.6844 64.4099 -51.1951 -0.7736 177.9296 -177.4156 1.2876 -177.8741 1.5443 -1.0029 178.4156 175.4656 -64.4743 55.6938 -61.8336 58.2265 178.3946 54.2887 174.3489 -65.4831 178.0299 -1.4046 -0.7678 179.7977 0.2029 179.9572 -179.2186 0.5357 -179.7592 -0.1116 -0.3273 179.3203 -179.9707 0.3843 0.2763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 578 A 558 A 558 890 578 82 82 1887.1732764460 37 37 37 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 -0.0475308757 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.370867 0.000000 4.670392 6.696637 0.000000 4.236695 6.469372 2.880927 0.000000 4.085068 5.830617 4.002616 1.363628 0.000000 6.094631 6.718043 4.155030 2.194567 2.260759 0.000000 3.256373 6.121242 1.436654 2.499090 3.377354 4.315173 0.000000 3.232949 6.972714 2.419334 3.831838 4.678660 5.799065 1.545407 0.000000 3.481136 6.790077 2.352831 1.457834 2.462250 3.609978 1.544928 2.515984 0.000000 3.729936 6.777236 3.138916 5.071775 5.810381 6.852515 2.587414 1.531943 3.910820 0.000000 2.789037 4.579619 2.439491 2.897029 3.202714 4.334161 1.544081 2.605062 2.529902 3.039690 0.000000 4.611819 8.057264 4.447787 6.373308 7.144021 8.258224 3.952078 2.559438 5.073001 1.534925 4.530045 0.000000 1.769553 4.014666 3.781107 3.640768 3.495635 5.126741 2.617770 3.221532 3.257116 3.516859 1.403199 4.816530 0.000000 4.047395 4.017198 2.713451 3.378224 3.604438 4.099718 2.535444 3.733854 3.485084 3.904896 1.400994 5.433846 2.377210 0.000000 4.257102 8.394038 5.434857 6.803298 7.406494 8.852648 4.601784 3.141933 5.436763 2.569204 5.088331 1.531942 4.997115 6.208081 0.000000 2.671021 2.721620 4.881791 4.598349 4.140875 5.663012 3.898090 4.553672 4.512677 4.598568 2.452784 5.855586 1.392937 2.768106 6.006151 0.000000 4.539400 2.731556 4.097044 4.386816 4.231018 4.733082 3.842426 4.936160 4.680486 4.909367 2.453350 6.383913 2.774054 1.390366 7.063735 2.415528 0.000000 5.487999 6.943759 3.024204 1.343557 2.209057 1.327796 3.258824 4.669374 2.523491 5.804575 3.669103 7.141934 4.645135 3.692674 7.775121 5.468031 4.668682 0.000000 3.976706 1.762583 4.988908 4.898294 4.459089 5.475462 4.358845 5.250624 5.085022 5.183029 2.817063 6.549926 2.392639 2.387316 6.956892 1.387310 1.386669 5.462390 0.000000 5.302962 6.005677 4.566089 2.096772 1.320792 1.362420 4.291435 5.727990 3.495277 6.786086 4.026377 8.190579 4.461201 3.990881 8.585934 4.866788 4.428256 2.100007 4.840616 0.000000 2.602665 7.134194 3.334701 4.023207 4.677041 6.144963 2.171663 1.087998 2.638525 2.162175 2.998280 2.822260 3.177483 4.317467 2.828214 4.522502 5.398170 5.076548 5.461935 5.869666 0.000000 4.207558 7.970733 2.486225 4.106446 5.159790 6.023416 2.122493 1.094629 2.760285 2.162036 3.488556 2.768449 4.256631 4.479175 3.460261 5.602176 5.776065 4.775253 6.229754 6.141336 1.750335 0.000000 4.346618 7.838981 2.513570 2.079263 3.268624 4.003089 2.153986 2.740701 1.089950 4.216885 3.461511 5.184302 4.277757 4.334402 5.595416 5.570510 5.612556 2.767051 6.118901 4.148679 2.923953 2.535917 0.000000 2.814766 6.817082 3.315854 2.061369 2.545164 4.231239 2.183254 2.740270 1.086483 4.134062 2.854818 5.157505 3.098897 4.024056 5.209268 4.348841 5.058477 3.336710 5.174170 3.791169 2.411961 3.134668 1.770788 0.000000 3.175028 5.904470 3.646308 5.223078 5.723529 6.946367 2.868870 2.161555 4.198651 1.095639 2.747720 2.156286 2.868662 3.600386 2.785458 3.760939 4.357644 6.046487 4.405799 6.708532 2.494210 3.065241 4.740609 4.277870 0.000000 4.567440 6.807017 2.822461 5.237331 6.070250 6.770440 2.780560 2.165208 4.245451 1.096542 3.198918 2.154220 3.974333 3.691824 3.494056 4.941582 4.717077 5.735525 5.242158 6.882339 3.065686 2.537792 4.496171 4.706013 1.754856 0.000000 5.351137 8.919420 4.459362 6.529112 7.457536 8.396132 4.198235 2.783778 5.191543 2.160897 5.075329 1.096697 5.557272 5.947232 2.163062 6.696370 7.030714 7.191504 7.342672 8.468910 3.152875 2.542532 5.072831 5.379398 3.060422 2.506121 0.000000 5.310592 8.165564 5.086469 7.206116 7.941798 8.978885 4.724311 3.484373 5.984561 2.149403 5.092307 1.095431 5.350237 5.811753 2.154032 6.212561 6.624273 7.907862 6.787123 8.931806 3.829133 3.735990 6.149714 6.117235 2.495609 2.407624 1.755500 0.000000 4.982128 6.662748 0.966018 3.788115 4.815785 4.937203 1.974513 2.556052 3.213116 2.772525 2.679149 4.055914 3.997003 2.762188 5.235622 4.999597 4.065261 3.893538 5.008215 5.350371 3.599329 2.660641 3.387733 4.082179 3.305973 2.159397 4.092372 4.523654 0.000000 4.924348 4.857707 2.276438 3.431838 3.935420 3.862134 2.694844 3.952313 3.629503 4.159437 2.141814 5.665682 3.362075 1.080552 6.630179 3.848446 2.126289 3.379314 3.359127 4.118043 4.719647 4.472485 4.274733 4.401905 4.102478 3.709346 6.010877 6.028324 2.261854 0.000000 5.268711 9.361345 6.390992 7.842514 8.472886 9.902575 5.643960 4.146680 6.449423 3.513290 6.170831 2.178026 6.071033 7.258317 1.094029 7.032288 8.097863 8.795067 7.979008 9.659176 3.847013 4.303543 6.518701 6.213298 3.767739 4.311555 2.523568 2.466001 6.141798 7.645542 0.000000 3.936527 8.607088 5.281964 6.300639 6.908776 8.433628 4.342246 2.884735 4.887249 2.885520 5.009962 2.189531 4.914597 6.258533 1.093553 6.050034 7.202913 7.335724 7.093830 8.136722 2.292196 3.096534 4.962674 4.543701 3.208080 3.891424 2.514682 3.077263 5.273713 6.679767 1.763789 0.000000 3.757530 7.704307 5.737607 6.897101 7.316456 8.908151 4.754700 3.483763 5.627533 2.802353 4.910690 2.176727 4.551779 6.017502 1.095248 5.382745 6.689943 7.940753 6.394580 8.504546 3.071264 4.078089 5.980518 5.299195 2.571515 3.766733 3.077518 2.535469 5.538006 6.592743 1.769304 1.766807 0.000000 2.764235 2.864062 5.864603 5.388284 4.780886 6.490162 4.768712 5.245068 5.259591 5.253855 3.426665 6.348135 2.152627 3.849393 6.264690 1.081329 3.397152 6.351528 2.152160 5.550267 5.026792 6.317877 6.315692 4.904511 4.332424 5.727098 7.258159 6.682265 5.993931 4.929717 7.233862 6.301792 5.503995 0.000000 5.621045 2.883862 4.674534 5.064441 4.919321 4.992992 4.686659 5.826772 5.513359 5.730965 3.426969 7.195763 3.856036 2.151614 7.988023 3.398872 1.082050 5.091869 2.153665 4.853895 6.379942 6.589011 6.380429 5.993125 5.232142 5.378571 7.798636 7.350656 4.566486 2.449852 8.998731 8.177062 7.638343 4.295722 0.000000 6.089291 7.657749 2.747019 2.129471 3.235223 2.152437 3.394302 4.669786 2.848846 5.767941 4.100395 7.027509 5.254655 4.076565 7.802720 6.172257 5.185918 1.077230 6.126366 3.155942 5.228304 4.558617 2.743083 3.822169 6.179943 5.567895 6.930863 7.774115 3.571736 3.520411 8.769754 7.390499 8.098102 7.111748 5.535772 0.000000 5.821456 5.901607 5.568879 3.137074 2.099547 2.154074 5.234827 6.654188 4.481884 7.648844 4.760513 9.066917 4.982734 4.623621 9.397933 5.126238 4.767870 3.141973 5.015059 1.078883 6.731495 7.139881 5.180550 4.640165 7.462922 7.765520 9.413737 9.777962 6.304869 4.845274 10.479078 8.961229 9.226332 5.681723 5.097539 4.169232 0.000000 C14H17Cl2N3O 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 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3043973 0.2459902 0.1703438 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= 558 RedAO= T EigKep= 1.52D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.96D-07 NBFU= 555 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= 573 573 573 573 573 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.91721982820 -1703.91721983 1 1.698345467906e+03 -7.784007186085e+03 2.494612311424e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11426 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.05D+02 5.15D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 3.67D+01 9.09D-01. 111 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 2.70D-01 4.55D-02. 111 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 1.61D-03 2.70D-03. 111 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 4.62D-06 1.76D-04. 100 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 9.09D-09 8.02D-06. 40 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 1.35D-11 2.84D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.88D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 698 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.342 34.342 287.411 -24.935 30.152 285.643 331.989 38.451 299.714 -32.823 37.792 312.799 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT105115.700S Tue Jul 13 21:14:54 2021 -2.41503837e+00 1.40872641e-01 -1.02909614e+00 3.21342342e+02 3.43419869e+01 2.87410947e+02 -2.49350909e+01 3.01515009e+01 2.85642617e+02 -9.6989 -5.2955 -0.0004 0.0014 0.0016 3.7972 22.4563 26.5601 33.2016 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 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2243 26.5433 32.9349 38.7999 60.3726 67.8332 101.9508 115.5640 145.2338 168.2282 175.4511 192.9603 218.9707 232.6604 280.5157 292.9073 304.7224 330.7132 346.1121 362.2105 392.6207 405.9039 407.4110 449.1283 467.9582 489.5883 534.2319 562.4140 623.0883 635.5028 665.9477 685.6530 688.7281 733.3154 744.2576 777.6621 797.9100 804.7313 840.8025 881.2017 882.3094 888.8308 890.1947 904.7902 915.5968 951.7758 971.7113 986.7540 1010.6255 1027.4863 1040.1957 1061.0263 1072.4363 1095.3013 1123.8373 1124.5197 1135.0897 1142.9165 1168.8157 1195.1725 1213.4863 1233.1291 1263.4865 1279.2694 1289.3340 1294.8076 1297.2354 1317.6654 1325.7032 1348.3345 1360.6930 1375.4996 1389.7105 1394.6912 1403.8127 1407.3968 1415.3975 1463.2526 1469.9449 1474.2800 1485.4480 1486.0890 1489.9709 1494.6265 1495.0638 1537.0202 1589.1435 1618.7083 3003.5712 3010.9629 3017.0666 3036.3156 3042.1965 3051.0487 3076.3640 3083.9616 3100.4526 3127.9018 3170.9187 3205.1303 3214.7785 3220.7395 3260.4097 3281.7875 3792.4090 5.4195 4.1325 7.6264 3.5785 4.1539 5.6746 4.8540 2.6046 3.4621 5.4049 6.2907 9.7965 2.1871 4.7995 2.1492 4.5597 3.0208 4.5384 5.5925 2.9418 1.5390 3.2272 2.4739 2.4352 3.1918 3.8203 4.8764 4.6101 3.8489 3.8026 3.5165 5.4687 4.1949 3.8547 1.6072 2.2556 3.8228 1.5617 1.4937 1.9310 1.7849 1.4409 2.9690 1.4244 7.0758 1.4638 2.1231 1.4473 2.8859 4.0260 2.4377 2.9944 2.9590 3.6523 2.6361 2.1181 2.3206 1.8030 1.6026 1.8703 2.0933 1.7328 1.6546 1.4038 2.0135 1.6813 2.4628 1.5394 2.1162 1.6180 1.3142 1.3272 1.5129 1.9583 2.2365 1.3892 1.4308 1.5020 1.0743 1.0742 1.6685 1.1469 1.1201 1.5117 1.4035 3.4919 7.4117 6.3449 1.0620 1.0608 1.0394 1.0920 1.0889 1.0878 1.1015 1.1020 1.0639 1.0915 1.1037 1.0906 1.0934 1.0934 1.0955 1.0987 1.0663 0.0016 0.0017 0.0049 0.0032 0.0089 0.0154 0.0297 0.0205 0.0430 0.0901 0.1141 0.2149 0.0618 0.1531 0.0996 0.2305 0.1653 0.2925 0.3947 0.2274 0.1398 0.3133 0.2419 0.2894 0.4118 0.5395 0.8200 0.8592 0.8804 0.9048 0.9188 1.5148 1.1724 1.2213 0.5245 0.8037 1.4340 0.5959 0.6221 0.8835 0.8187 0.6707 1.3862 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AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF31/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 hexaconazole CONF31 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 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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 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 578 A 558 A 558 890 578 82 82 1887.1732764460 37 37 37 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 -0.0475308757 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.370867 0.000000 4.670392 6.696637 0.000000 4.236695 6.469372 2.880927 0.000000 4.085068 5.830617 4.002616 1.363628 0.000000 6.094631 6.718043 4.155030 2.194567 2.260759 0.000000 3.256373 6.121242 1.436654 2.499090 3.377354 4.315173 0.000000 3.232949 6.972714 2.419334 3.831838 4.678660 5.799065 1.545407 0.000000 3.481136 6.790077 2.352831 1.457834 2.462250 3.609978 1.544928 2.515984 0.000000 3.729936 6.777236 3.138916 5.071775 5.810381 6.852515 2.587414 1.531943 3.910820 0.000000 2.789037 4.579619 2.439491 2.897029 3.202714 4.334161 1.544081 2.605062 2.529902 3.039690 0.000000 4.611819 8.057264 4.447787 6.373308 7.144021 8.258224 3.952078 2.559438 5.073001 1.534925 4.530045 0.000000 1.769553 4.014666 3.781107 3.640768 3.495635 5.126741 2.617770 3.221532 3.257116 3.516859 1.403199 4.816530 0.000000 4.047395 4.017198 2.713451 3.378224 3.604438 4.099718 2.535444 3.733854 3.485084 3.904896 1.400994 5.433846 2.377210 0.000000 4.257102 8.394038 5.434857 6.803298 7.406494 8.852648 4.601784 3.141933 5.436763 2.569204 5.088331 1.531942 4.997115 6.208081 0.000000 2.671021 2.721620 4.881791 4.598349 4.140875 5.663012 3.898090 4.553672 4.512677 4.598568 2.452784 5.855586 1.392937 2.768106 6.006151 0.000000 4.539400 2.731556 4.097044 4.386816 4.231018 4.733082 3.842426 4.936160 4.680486 4.909367 2.453350 6.383913 2.774054 1.390366 7.063735 2.415528 0.000000 5.487999 6.943759 3.024204 1.343557 2.209057 1.327796 3.258824 4.669374 2.523491 5.804575 3.669103 7.141934 4.645135 3.692674 7.775121 5.468031 4.668682 0.000000 3.976706 1.762583 4.988908 4.898294 4.459089 5.475462 4.358845 5.250624 5.085022 5.183029 2.817063 6.549926 2.392639 2.387316 6.956892 1.387310 1.386669 5.462390 0.000000 5.302962 6.005677 4.566089 2.096772 1.320792 1.362420 4.291435 5.727990 3.495277 6.786086 4.026377 8.190579 4.461201 3.990881 8.585934 4.866788 4.428256 2.100007 4.840616 0.000000 2.602665 7.134194 3.334701 4.023207 4.677041 6.144963 2.171663 1.087998 2.638525 2.162175 2.998280 2.822260 3.177483 4.317467 2.828214 4.522502 5.398170 5.076548 5.461935 5.869666 0.000000 4.207558 7.970733 2.486225 4.106446 5.159790 6.023416 2.122493 1.094629 2.760285 2.162036 3.488556 2.768449 4.256631 4.479175 3.460261 5.602176 5.776065 4.775253 6.229754 6.141336 1.750335 0.000000 4.346618 7.838981 2.513570 2.079263 3.268624 4.003089 2.153986 2.740701 1.089950 4.216885 3.461511 5.184302 4.277757 4.334402 5.595416 5.570510 5.612556 2.767051 6.118901 4.148679 2.923953 2.535917 0.000000 2.814766 6.817082 3.315854 2.061369 2.545164 4.231239 2.183254 2.740270 1.086483 4.134062 2.854818 5.157505 3.098897 4.024056 5.209268 4.348841 5.058477 3.336710 5.174170 3.791169 2.411961 3.134668 1.770788 0.000000 3.175028 5.904470 3.646308 5.223078 5.723529 6.946367 2.868870 2.161555 4.198651 1.095639 2.747720 2.156286 2.868662 3.600386 2.785458 3.760939 4.357644 6.046487 4.405799 6.708532 2.494210 3.065241 4.740609 4.277870 0.000000 4.567440 6.807017 2.822461 5.237331 6.070250 6.770440 2.780560 2.165208 4.245451 1.096542 3.198918 2.154220 3.974333 3.691824 3.494056 4.941582 4.717077 5.735525 5.242158 6.882339 3.065686 2.537792 4.496171 4.706013 1.754856 0.000000 5.351137 8.919420 4.459362 6.529112 7.457536 8.396132 4.198235 2.783778 5.191543 2.160897 5.075329 1.096697 5.557272 5.947232 2.163062 6.696370 7.030714 7.191504 7.342672 8.468910 3.152875 2.542532 5.072831 5.379398 3.060422 2.506121 0.000000 5.310592 8.165564 5.086469 7.206116 7.941798 8.978885 4.724311 3.484373 5.984561 2.149403 5.092307 1.095431 5.350237 5.811753 2.154032 6.212561 6.624273 7.907862 6.787123 8.931806 3.829133 3.735990 6.149714 6.117235 2.495609 2.407624 1.755500 0.000000 4.982128 6.662748 0.966018 3.788115 4.815785 4.937203 1.974513 2.556052 3.213116 2.772525 2.679149 4.055914 3.997003 2.762188 5.235622 4.999597 4.065261 3.893538 5.008215 5.350371 3.599329 2.660641 3.387733 4.082179 3.305973 2.159397 4.092372 4.523654 0.000000 4.924348 4.857707 2.276438 3.431838 3.935420 3.862134 2.694844 3.952313 3.629503 4.159437 2.141814 5.665682 3.362075 1.080552 6.630179 3.848446 2.126289 3.379314 3.359127 4.118043 4.719647 4.472485 4.274733 4.401905 4.102478 3.709346 6.010877 6.028324 2.261854 0.000000 5.268711 9.361345 6.390992 7.842514 8.472886 9.902575 5.643960 4.146680 6.449423 3.513290 6.170831 2.178026 6.071033 7.258317 1.094029 7.032288 8.097863 8.795067 7.979008 9.659176 3.847013 4.303543 6.518701 6.213298 3.767739 4.311555 2.523568 2.466001 6.141798 7.645542 0.000000 3.936527 8.607088 5.281964 6.300639 6.908776 8.433628 4.342246 2.884735 4.887249 2.885520 5.009962 2.189531 4.914597 6.258533 1.093553 6.050034 7.202913 7.335724 7.093830 8.136722 2.292196 3.096534 4.962674 4.543701 3.208080 3.891424 2.514682 3.077263 5.273713 6.679767 1.763789 0.000000 3.757530 7.704307 5.737607 6.897101 7.316456 8.908151 4.754700 3.483763 5.627533 2.802353 4.910690 2.176727 4.551779 6.017502 1.095248 5.382745 6.689943 7.940753 6.394580 8.504546 3.071264 4.078089 5.980518 5.299195 2.571515 3.766733 3.077518 2.535469 5.538006 6.592743 1.769304 1.766807 0.000000 2.764235 2.864062 5.864603 5.388284 4.780886 6.490162 4.768712 5.245068 5.259591 5.253855 3.426665 6.348135 2.152627 3.849393 6.264690 1.081329 3.397152 6.351528 2.152160 5.550267 5.026792 6.317877 6.315692 4.904511 4.332424 5.727098 7.258159 6.682265 5.993931 4.929717 7.233862 6.301792 5.503995 0.000000 5.621045 2.883862 4.674534 5.064441 4.919321 4.992992 4.686659 5.826772 5.513359 5.730965 3.426969 7.195763 3.856036 2.151614 7.988023 3.398872 1.082050 5.091869 2.153665 4.853895 6.379942 6.589011 6.380429 5.993125 5.232142 5.378571 7.798636 7.350656 4.566486 2.449852 8.998731 8.177062 7.638343 4.295722 0.000000 6.089291 7.657749 2.747019 2.129471 3.235223 2.152437 3.394302 4.669786 2.848846 5.767941 4.100395 7.027509 5.254655 4.076565 7.802720 6.172257 5.185918 1.077230 6.126366 3.155942 5.228304 4.558617 2.743083 3.822169 6.179943 5.567895 6.930863 7.774115 3.571736 3.520411 8.769754 7.390499 8.098102 7.111748 5.535772 0.000000 5.821456 5.901607 5.568879 3.137074 2.099547 2.154074 5.234827 6.654188 4.481884 7.648844 4.760513 9.066917 4.982734 4.623621 9.397933 5.126238 4.767870 3.141973 5.015059 1.078883 6.731495 7.139881 5.180550 4.640165 7.462922 7.765520 9.413737 9.777962 6.304869 4.845274 10.479078 8.961229 9.226332 5.681723 5.097539 4.169232 0.000000 C14H17Cl2N3O 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 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3043973 0.2459902 0.1703438 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= 558 RedAO= T EigKep= 1.52D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.96D-07 NBFU= 555 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= 573 573 573 573 573 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.91721982821 -1703.91721983 1 1.698345467749e+03 -7.784007185210e+03 2.494612310705e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. PT1446.500S Tue Jul 13 21:16:43 2021 GINC-DUBNIO PAULAPLA 13-Jul-2021 0 Wavefunction hexaconazole CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9172198 RMSD=2.905e-09 Dipole=2.526769,0.2041886,0.6964469 Quadrupole=-0.5251713,-4.3447002,4.8698715,-8.2050935,3.3045266,2.4997929 PG=C01 [X(C14H17Cl2N3O1)] 0 0.7582435804 0.8280977623 -2.2106060187 0 -3.0009512883 3.5116310592 0.5304362669 0 1.1489602862 -1.59805419 1.7610039002 0 -0.7947866926 -2.5318303636 -0.1494018401 0 -1.837051719 -2.027430785 -0.8696429411 0 -2.5982228061 -3.1831148691 0.9181058557 0 1.1081472252 -1.0246126744 0.4443888376 0 2.5522857038 -0.6740646642 0.0202868004 0 0.5850406437 -2.1702454767 -0.4504217456 0 3.1142792846 0.5935862118 0.671497293 0 0.1164237402 0.1586293398 0.4197188983 0 4.59553348 0.8321791109 0.3475306542 0 -0.1075349416 1.0042817691 -0.6774052661 0 -0.6862363652 0.3889193381 1.544657561 0 4.8675360567 1.1085702798 -1.1345177729 0 -1.0477273811 2.0317782758 -0.6536942303 0 -1.6380276381 1.4008100085 1.6020097323 0 -1.2705722887 -3.2021579452 0.9133466466 0 -1.8044565258 2.2178859648 0.4940657102 0 -2.8894979585 -2.4493601371 -0.1922768689 0 2.6109760532 -0.5948530027 -1.0632357687 0 3.1632411543 -1.5365822745 0.304909922 0 1.2148655236 -3.0457196902 -0.2927618995 0 0.6251164482 -1.8922287532 -1.4999677696 0 2.5335998559 1.4630395428 0.3439507236 0 2.9963642681 0.5358123382 1.7601487011 0 5.181654625 -0.0352426585 0.6743102393 0 4.9469569895 1.6841405841 0.9396722353 0 1.5735495112 -0.9727249898 2.3625671653 0 -0.5701531747 -0.2525849274 2.406394562 0 5.9214784717 1.3502988719 -1.3008679072 0 4.6255832289 0.2461977019 -1.7619170483 0 4.269332897 1.954980955 -1.4885109071 0 -1.1886475114 2.6645378113 -1.5191587101 0 -2.2363780536 1.5413059685 2.4925543696 0 -0.631125092 -3.6863276696 1.6324505972 0 -3.8960581889 -2.2279231164 -0.5113226244 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] 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 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF31/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 hexaconazole CONF31 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 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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 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 578 A 558 A 558 890 578 82 82 1887.1732764460 37 37 37 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 -0.0475308757 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.370867 0.000000 4.670392 6.696637 0.000000 4.236695 6.469372 2.880927 0.000000 4.085068 5.830617 4.002616 1.363628 0.000000 6.094631 6.718043 4.155030 2.194567 2.260759 0.000000 3.256373 6.121242 1.436654 2.499090 3.377354 4.315173 0.000000 3.232949 6.972714 2.419334 3.831838 4.678660 5.799065 1.545407 0.000000 3.481136 6.790077 2.352831 1.457834 2.462250 3.609978 1.544928 2.515984 0.000000 3.729936 6.777236 3.138916 5.071775 5.810381 6.852515 2.587414 1.531943 3.910820 0.000000 2.789037 4.579619 2.439491 2.897029 3.202714 4.334161 1.544081 2.605062 2.529902 3.039690 0.000000 4.611819 8.057264 4.447787 6.373308 7.144021 8.258224 3.952078 2.559438 5.073001 1.534925 4.530045 0.000000 1.769553 4.014666 3.781107 3.640768 3.495635 5.126741 2.617770 3.221532 3.257116 3.516859 1.403199 4.816530 0.000000 4.047395 4.017198 2.713451 3.378224 3.604438 4.099718 2.535444 3.733854 3.485084 3.904896 1.400994 5.433846 2.377210 0.000000 4.257102 8.394038 5.434857 6.803298 7.406494 8.852648 4.601784 3.141933 5.436763 2.569204 5.088331 1.531942 4.997115 6.208081 0.000000 2.671021 2.721620 4.881791 4.598349 4.140875 5.663012 3.898090 4.553672 4.512677 4.598568 2.452784 5.855586 1.392937 2.768106 6.006151 0.000000 4.539400 2.731556 4.097044 4.386816 4.231018 4.733082 3.842426 4.936160 4.680486 4.909367 2.453350 6.383913 2.774054 1.390366 7.063735 2.415528 0.000000 5.487999 6.943759 3.024204 1.343557 2.209057 1.327796 3.258824 4.669374 2.523491 5.804575 3.669103 7.141934 4.645135 3.692674 7.775121 5.468031 4.668682 0.000000 3.976706 1.762583 4.988908 4.898294 4.459089 5.475462 4.358845 5.250624 5.085022 5.183029 2.817063 6.549926 2.392639 2.387316 6.956892 1.387310 1.386669 5.462390 0.000000 5.302962 6.005677 4.566089 2.096772 1.320792 1.362420 4.291435 5.727990 3.495277 6.786086 4.026377 8.190579 4.461201 3.990881 8.585934 4.866788 4.428256 2.100007 4.840616 0.000000 2.602665 7.134194 3.334701 4.023207 4.677041 6.144963 2.171663 1.087998 2.638525 2.162175 2.998280 2.822260 3.177483 4.317467 2.828214 4.522502 5.398170 5.076548 5.461935 5.869666 0.000000 4.207558 7.970733 2.486225 4.106446 5.159790 6.023416 2.122493 1.094629 2.760285 2.162036 3.488556 2.768449 4.256631 4.479175 3.460261 5.602176 5.776065 4.775253 6.229754 6.141336 1.750335 0.000000 4.346618 7.838981 2.513570 2.079263 3.268624 4.003089 2.153986 2.740701 1.089950 4.216885 3.461511 5.184302 4.277757 4.334402 5.595416 5.570510 5.612556 2.767051 6.118901 4.148679 2.923953 2.535917 0.000000 2.814766 6.817082 3.315854 2.061369 2.545164 4.231239 2.183254 2.740270 1.086483 4.134062 2.854818 5.157505 3.098897 4.024056 5.209268 4.348841 5.058477 3.336710 5.174170 3.791169 2.411961 3.134668 1.770788 0.000000 3.175028 5.904470 3.646308 5.223078 5.723529 6.946367 2.868870 2.161555 4.198651 1.095639 2.747720 2.156286 2.868662 3.600386 2.785458 3.760939 4.357644 6.046487 4.405799 6.708532 2.494210 3.065241 4.740609 4.277870 0.000000 4.567440 6.807017 2.822461 5.237331 6.070250 6.770440 2.780560 2.165208 4.245451 1.096542 3.198918 2.154220 3.974333 3.691824 3.494056 4.941582 4.717077 5.735525 5.242158 6.882339 3.065686 2.537792 4.496171 4.706013 1.754856 0.000000 5.351137 8.919420 4.459362 6.529112 7.457536 8.396132 4.198235 2.783778 5.191543 2.160897 5.075329 1.096697 5.557272 5.947232 2.163062 6.696370 7.030714 7.191504 7.342672 8.468910 3.152875 2.542532 5.072831 5.379398 3.060422 2.506121 0.000000 5.310592 8.165564 5.086469 7.206116 7.941798 8.978885 4.724311 3.484373 5.984561 2.149403 5.092307 1.095431 5.350237 5.811753 2.154032 6.212561 6.624273 7.907862 6.787123 8.931806 3.829133 3.735990 6.149714 6.117235 2.495609 2.407624 1.755500 0.000000 4.982128 6.662748 0.966018 3.788115 4.815785 4.937203 1.974513 2.556052 3.213116 2.772525 2.679149 4.055914 3.997003 2.762188 5.235622 4.999597 4.065261 3.893538 5.008215 5.350371 3.599329 2.660641 3.387733 4.082179 3.305973 2.159397 4.092372 4.523654 0.000000 4.924348 4.857707 2.276438 3.431838 3.935420 3.862134 2.694844 3.952313 3.629503 4.159437 2.141814 5.665682 3.362075 1.080552 6.630179 3.848446 2.126289 3.379314 3.359127 4.118043 4.719647 4.472485 4.274733 4.401905 4.102478 3.709346 6.010877 6.028324 2.261854 0.000000 5.268711 9.361345 6.390992 7.842514 8.472886 9.902575 5.643960 4.146680 6.449423 3.513290 6.170831 2.178026 6.071033 7.258317 1.094029 7.032288 8.097863 8.795067 7.979008 9.659176 3.847013 4.303543 6.518701 6.213298 3.767739 4.311555 2.523568 2.466001 6.141798 7.645542 0.000000 3.936527 8.607088 5.281964 6.300639 6.908776 8.433628 4.342246 2.884735 4.887249 2.885520 5.009962 2.189531 4.914597 6.258533 1.093553 6.050034 7.202913 7.335724 7.093830 8.136722 2.292196 3.096534 4.962674 4.543701 3.208080 3.891424 2.514682 3.077263 5.273713 6.679767 1.763789 0.000000 3.757530 7.704307 5.737607 6.897101 7.316456 8.908151 4.754700 3.483763 5.627533 2.802353 4.910690 2.176727 4.551779 6.017502 1.095248 5.382745 6.689943 7.940753 6.394580 8.504546 3.071264 4.078089 5.980518 5.299195 2.571515 3.766733 3.077518 2.535469 5.538006 6.592743 1.769304 1.766807 0.000000 2.764235 2.864062 5.864603 5.388284 4.780886 6.490162 4.768712 5.245068 5.259591 5.253855 3.426665 6.348135 2.152627 3.849393 6.264690 1.081329 3.397152 6.351528 2.152160 5.550267 5.026792 6.317877 6.315692 4.904511 4.332424 5.727098 7.258159 6.682265 5.993931 4.929717 7.233862 6.301792 5.503995 0.000000 5.621045 2.883862 4.674534 5.064441 4.919321 4.992992 4.686659 5.826772 5.513359 5.730965 3.426969 7.195763 3.856036 2.151614 7.988023 3.398872 1.082050 5.091869 2.153665 4.853895 6.379942 6.589011 6.380429 5.993125 5.232142 5.378571 7.798636 7.350656 4.566486 2.449852 8.998731 8.177062 7.638343 4.295722 0.000000 6.089291 7.657749 2.747019 2.129471 3.235223 2.152437 3.394302 4.669786 2.848846 5.767941 4.100395 7.027509 5.254655 4.076565 7.802720 6.172257 5.185918 1.077230 6.126366 3.155942 5.228304 4.558617 2.743083 3.822169 6.179943 5.567895 6.930863 7.774115 3.571736 3.520411 8.769754 7.390499 8.098102 7.111748 5.535772 0.000000 5.821456 5.901607 5.568879 3.137074 2.099547 2.154074 5.234827 6.654188 4.481884 7.648844 4.760513 9.066917 4.982734 4.623621 9.397933 5.126238 4.767870 3.141973 5.015059 1.078883 6.731495 7.139881 5.180550 4.640165 7.462922 7.765520 9.413737 9.777962 6.304869 4.845274 10.479078 8.961229 9.226332 5.681723 5.097539 4.169232 0.000000 C14H17Cl2N3O 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 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3043973 0.2459902 0.1703438 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= 558 RedAO= T EigKep= 1.52D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.96D-07 NBFU= 555 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= 573 573 573 573 573 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.91721982821 -1703.91721983 1 1.698345467749e+03 -7.784007185210e+03 2.494612310705e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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 5.0122 247.36 0.0038 0.000 81 83 0.32526 81 84 -0.25877 82 83 0.36855 82 84 0.43143 -1703.73302311 2 Singlet-A 5.4932 225.71 0.0954 0.000 81 83 -0.19202 81 84 -0.21614 82 83 0.48946 82 84 -0.39831 3 Singlet-A 5.6699 218.67 0.0012 0.000 82 85 -0.48004 82 86 0.49555 4 Singlet-A 5.8158 213.18 0.0046 0.000 80 83 0.67935 81 84 -0.15217 5 Singlet-A 5.8496 211.95 0.0465 0.000 80 84 0.64759 81 83 0.22220 82 84 -0.12814 6 Singlet-A 5.9734 207.56 0.0364 0.000 81 83 0.13637 81 85 -0.39987 81 86 0.44131 82 85 0.18393 82 86 0.22947 7 Singlet-A 5.9844 207.18 0.0329 0.000 81 83 0.10298 81 85 0.22933 81 86 -0.22557 82 85 0.44722 82 86 0.40874 8 Singlet-A 6.1109 202.89 0.4859 0.000 79 83 -0.10079 79 84 0.17605 80 84 -0.20517 81 83 0.47159 81 84 0.13327 81 85 0.10841 82 84 -0.28707 82 85 -0.13349 82 86 -0.12588 9 Singlet-A 6.1200 202.59 0.2641 0.000 77 83 0.10129 79 83 -0.16817 80 83 0.13054 81 84 0.53617 82 83 0.29488 82 84 0.10275 10 Singlet-A 6.2915 197.06 0.0413 0.000 77 83 -0.26094 78 83 0.12618 79 83 0.56731 81 84 0.16189 82 83 0.10044 82 87 0.15891 PT50178.600S Tue Jul 13 22:13:22 2021 GINC-DUBNIO PAULAPLA 13-Jul-2021 0 Electronic spectrum hexaconazole CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9172198 RMSD=4.633e-09 PG=C01 [X(C14H17Cl2N3O1)] 0 0.7582435804 0.8280977623 -2.2106060187 0 -3.0009512883 3.5116310592 0.5304362669 0 1.1489602862 -1.59805419 1.7610039002 0 -0.7947866926 -2.5318303636 -0.1494018401 0 -1.837051719 -2.027430785 -0.8696429411 0 -2.5982228061 -3.1831148691 0.9181058557 0 1.1081472252 -1.0246126744 0.4443888376 0 2.5522857038 -0.6740646642 0.0202868004 0 0.5850406437 -2.1702454767 -0.4504217456 0 3.1142792846 0.5935862118 0.671497293 0 0.1164237402 0.1586293398 0.4197188983 0 4.59553348 0.8321791109 0.3475306542 0 -0.1075349416 1.0042817691 -0.6774052661 0 -0.6862363652 0.3889193381 1.544657561 0 4.8675360567 1.1085702798 -1.1345177729 0 -1.0477273811 2.0317782758 -0.6536942303 0 -1.6380276381 1.4008100085 1.6020097323 0 -1.2705722887 -3.2021579452 0.9133466466 0 -1.8044565258 2.2178859648 0.4940657102 0 -2.8894979585 -2.4493601371 -0.1922768689 0 2.6109760532 -0.5948530027 -1.0632357687 0 3.1632411543 -1.5365822745 0.304909922 0 1.2148655236 -3.0457196902 -0.2927618995 0 0.6251164482 -1.8922287532 -1.4999677696 0 2.5335998559 1.4630395428 0.3439507236 0 2.9963642681 0.5358123382 1.7601487011 0 5.181654625 -0.0352426585 0.6743102393 0 4.9469569895 1.6841405841 0.9396722353 0 1.5735495112 -0.9727249898 2.3625671653 0 -0.5701531747 -0.2525849274 2.406394562 0 5.9214784717 1.3502988719 -1.3008679072 0 4.6255832289 0.2461977019 -1.7619170483 0 4.269332897 1.954980955 -1.4885109071 0 -1.1886475114 2.6645378113 -1.5191587101 0 -2.2363780536 1.5413059685 2.4925543696 0 -0.631125092 -3.6863276696 1.6324505972 0 -3.8960581889 -2.2279231164 -0.5113226244 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] 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 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF31/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 hexaconazole CONF31 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 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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 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 1069 A 949 A 949 1381 1069 82 82 1887.1732764460 37 37 37 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 -0.0475308757 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.370867 0.000000 4.670392 6.696637 0.000000 4.236695 6.469372 2.880927 0.000000 4.085068 5.830617 4.002616 1.363628 0.000000 6.094631 6.718043 4.155030 2.194567 2.260759 0.000000 3.256373 6.121242 1.436654 2.499090 3.377354 4.315173 0.000000 3.232949 6.972714 2.419334 3.831838 4.678660 5.799065 1.545407 0.000000 3.481136 6.790077 2.352831 1.457834 2.462250 3.609978 1.544928 2.515984 0.000000 3.729936 6.777236 3.138916 5.071775 5.810381 6.852515 2.587414 1.531943 3.910820 0.000000 2.789037 4.579619 2.439491 2.897029 3.202714 4.334161 1.544081 2.605062 2.529902 3.039690 0.000000 4.611819 8.057264 4.447787 6.373308 7.144021 8.258224 3.952078 2.559438 5.073001 1.534925 4.530045 0.000000 1.769553 4.014666 3.781107 3.640768 3.495635 5.126741 2.617770 3.221532 3.257116 3.516859 1.403199 4.816530 0.000000 4.047395 4.017198 2.713451 3.378224 3.604438 4.099718 2.535444 3.733854 3.485084 3.904896 1.400994 5.433846 2.377210 0.000000 4.257102 8.394038 5.434857 6.803298 7.406494 8.852648 4.601784 3.141933 5.436763 2.569204 5.088331 1.531942 4.997115 6.208081 0.000000 2.671021 2.721620 4.881791 4.598349 4.140875 5.663012 3.898090 4.553672 4.512677 4.598568 2.452784 5.855586 1.392937 2.768106 6.006151 0.000000 4.539400 2.731556 4.097044 4.386816 4.231018 4.733082 3.842426 4.936160 4.680486 4.909367 2.453350 6.383913 2.774054 1.390366 7.063735 2.415528 0.000000 5.487999 6.943759 3.024204 1.343557 2.209057 1.327796 3.258824 4.669374 2.523491 5.804575 3.669103 7.141934 4.645135 3.692674 7.775121 5.468031 4.668682 0.000000 3.976706 1.762583 4.988908 4.898294 4.459089 5.475462 4.358845 5.250624 5.085022 5.183029 2.817063 6.549926 2.392639 2.387316 6.956892 1.387310 1.386669 5.462390 0.000000 5.302962 6.005677 4.566089 2.096772 1.320792 1.362420 4.291435 5.727990 3.495277 6.786086 4.026377 8.190579 4.461201 3.990881 8.585934 4.866788 4.428256 2.100007 4.840616 0.000000 2.602665 7.134194 3.334701 4.023207 4.677041 6.144963 2.171663 1.087998 2.638525 2.162175 2.998280 2.822260 3.177483 4.317467 2.828214 4.522502 5.398170 5.076548 5.461935 5.869666 0.000000 4.207558 7.970733 2.486225 4.106446 5.159790 6.023416 2.122493 1.094629 2.760285 2.162036 3.488556 2.768449 4.256631 4.479175 3.460261 5.602176 5.776065 4.775253 6.229754 6.141336 1.750335 0.000000 4.346618 7.838981 2.513570 2.079263 3.268624 4.003089 2.153986 2.740701 1.089950 4.216885 3.461511 5.184302 4.277757 4.334402 5.595416 5.570510 5.612556 2.767051 6.118901 4.148679 2.923953 2.535917 0.000000 2.814766 6.817082 3.315854 2.061369 2.545164 4.231239 2.183254 2.740270 1.086483 4.134062 2.854818 5.157505 3.098897 4.024056 5.209268 4.348841 5.058477 3.336710 5.174170 3.791169 2.411961 3.134668 1.770788 0.000000 3.175028 5.904470 3.646308 5.223078 5.723529 6.946367 2.868870 2.161555 4.198651 1.095639 2.747720 2.156286 2.868662 3.600386 2.785458 3.760939 4.357644 6.046487 4.405799 6.708532 2.494210 3.065241 4.740609 4.277870 0.000000 4.567440 6.807017 2.822461 5.237331 6.070250 6.770440 2.780560 2.165208 4.245451 1.096542 3.198918 2.154220 3.974333 3.691824 3.494056 4.941582 4.717077 5.735525 5.242158 6.882339 3.065686 2.537792 4.496171 4.706013 1.754856 0.000000 5.351137 8.919420 4.459362 6.529112 7.457536 8.396132 4.198235 2.783778 5.191543 2.160897 5.075329 1.096697 5.557272 5.947232 2.163062 6.696370 7.030714 7.191504 7.342672 8.468910 3.152875 2.542532 5.072831 5.379398 3.060422 2.506121 0.000000 5.310592 8.165564 5.086469 7.206116 7.941798 8.978885 4.724311 3.484373 5.984561 2.149403 5.092307 1.095431 5.350237 5.811753 2.154032 6.212561 6.624273 7.907862 6.787123 8.931806 3.829133 3.735990 6.149714 6.117235 2.495609 2.407624 1.755500 0.000000 4.982128 6.662748 0.966018 3.788115 4.815785 4.937203 1.974513 2.556052 3.213116 2.772525 2.679149 4.055914 3.997003 2.762188 5.235622 4.999597 4.065261 3.893538 5.008215 5.350371 3.599329 2.660641 3.387733 4.082179 3.305973 2.159397 4.092372 4.523654 0.000000 4.924348 4.857707 2.276438 3.431838 3.935420 3.862134 2.694844 3.952313 3.629503 4.159437 2.141814 5.665682 3.362075 1.080552 6.630179 3.848446 2.126289 3.379314 3.359127 4.118043 4.719647 4.472485 4.274733 4.401905 4.102478 3.709346 6.010877 6.028324 2.261854 0.000000 5.268711 9.361345 6.390992 7.842514 8.472886 9.902575 5.643960 4.146680 6.449423 3.513290 6.170831 2.178026 6.071033 7.258317 1.094029 7.032288 8.097863 8.795067 7.979008 9.659176 3.847013 4.303543 6.518701 6.213298 3.767739 4.311555 2.523568 2.466001 6.141798 7.645542 0.000000 3.936527 8.607088 5.281964 6.300639 6.908776 8.433628 4.342246 2.884735 4.887249 2.885520 5.009962 2.189531 4.914597 6.258533 1.093553 6.050034 7.202913 7.335724 7.093830 8.136722 2.292196 3.096534 4.962674 4.543701 3.208080 3.891424 2.514682 3.077263 5.273713 6.679767 1.763789 0.000000 3.757530 7.704307 5.737607 6.897101 7.316456 8.908151 4.754700 3.483763 5.627533 2.802353 4.910690 2.176727 4.551779 6.017502 1.095248 5.382745 6.689943 7.940753 6.394580 8.504546 3.071264 4.078089 5.980518 5.299195 2.571515 3.766733 3.077518 2.535469 5.538006 6.592743 1.769304 1.766807 0.000000 2.764235 2.864062 5.864603 5.388284 4.780886 6.490162 4.768712 5.245068 5.259591 5.253855 3.426665 6.348135 2.152627 3.849393 6.264690 1.081329 3.397152 6.351528 2.152160 5.550267 5.026792 6.317877 6.315692 4.904511 4.332424 5.727098 7.258159 6.682265 5.993931 4.929717 7.233862 6.301792 5.503995 0.000000 5.621045 2.883862 4.674534 5.064441 4.919321 4.992992 4.686659 5.826772 5.513359 5.730965 3.426969 7.195763 3.856036 2.151614 7.988023 3.398872 1.082050 5.091869 2.153665 4.853895 6.379942 6.589011 6.380429 5.993125 5.232142 5.378571 7.798636 7.350656 4.566486 2.449852 8.998731 8.177062 7.638343 4.295722 0.000000 6.089291 7.657749 2.747019 2.129471 3.235223 2.152437 3.394302 4.669786 2.848846 5.767941 4.100395 7.027509 5.254655 4.076565 7.802720 6.172257 5.185918 1.077230 6.126366 3.155942 5.228304 4.558617 2.743083 3.822169 6.179943 5.567895 6.930863 7.774115 3.571736 3.520411 8.769754 7.390499 8.098102 7.111748 5.535772 0.000000 5.821456 5.901607 5.568879 3.137074 2.099547 2.154074 5.234827 6.654188 4.481884 7.648844 4.760513 9.066917 4.982734 4.623621 9.397933 5.126238 4.767870 3.141973 5.015059 1.078883 6.731495 7.139881 5.180550 4.640165 7.462922 7.765520 9.413737 9.777962 6.304869 4.845274 10.479078 8.961229 9.226332 5.681723 5.097539 4.169232 0.000000 C14H17Cl2N3O 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 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3043973 0.2459902 0.1703438 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= 949 RedAO= T EigKep= 1.02D-06 NBF= 949 NBsUse= 945 1.00D-06 EigRej= 8.63D-07 NBFU= 945 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= 1055 1055 1055 1055 1055 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.92203335939 -1703.97794927603 -0.055915916636 -1703.97786722178 0.000082054251 -1703.97830336338 -0.000436141601 -1703.97833825360 -0.000034890216 -1703.97834155276 -0.000003299160 -1703.97834211903 -0.000000566273 -1703.97834214718 -0.000000028151 -1703.97834215235 -0.000000005164 -1703.97834215281 -0.000000000460 -1703.97834215272 0.000000000081 -1703.97834215278 -0.000000000052 -1703.97834215 12 1.698082477352e+03 -7.784138303142e+03 2.494945296709e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603716368 LenY= 6602572538 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. PT43557S Tue Jul 13 23:03:01 2021 GINC-DUBNIO PAULAPLA 13-Jul-2021 0 Single Point hexaconazole CONF31water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9783422 RMSD=5.397e-09 Dipole=2.5027576,0.1723296,0.701326 Quadrupole=-0.6783264,-4.152579,4.8309054,-8.0072168,3.3502774,2.4277479 PG=C01 [X(C14H17Cl2N3O1)] 0 0.7582435804 0.8280977623 -2.2106060187 0 -3.0009512883 3.5116310592 0.5304362669 0 1.1489602862 -1.59805419 1.7610039002 0 -0.7947866926 -2.5318303636 -0.1494018401 0 -1.837051719 -2.027430785 -0.8696429411 0 -2.5982228061 -3.1831148691 0.9181058557 0 1.1081472252 -1.0246126744 0.4443888376 0 2.5522857038 -0.6740646642 0.0202868004 0 0.5850406437 -2.1702454767 -0.4504217456 0 3.1142792846 0.5935862118 0.671497293 0 0.1164237402 0.1586293398 0.4197188983 0 4.59553348 0.8321791109 0.3475306542 0 -0.1075349416 1.0042817691 -0.6774052661 0 -0.6862363652 0.3889193381 1.544657561 0 4.8675360567 1.1085702798 -1.1345177729 0 -1.0477273811 2.0317782758 -0.6536942303 0 -1.6380276381 1.4008100085 1.6020097323 0 -1.2705722887 -3.2021579452 0.9133466466 0 -1.8044565258 2.2178859648 0.4940657102 0 -2.8894979585 -2.4493601371 -0.1922768689 0 2.6109760532 -0.5948530027 -1.0632357687 0 3.1632411543 -1.5365822745 0.304909922 0 1.2148655236 -3.0457196902 -0.2927618995 0 0.6251164482 -1.8922287532 -1.4999677696 0 2.5335998559 1.4630395428 0.3439507236 0 2.9963642681 0.5358123382 1.7601487011 0 5.181654625 -0.0352426585 0.6743102393 0 4.9469569895 1.6841405841 0.9396722353 0 1.5735495112 -0.9727249898 2.3625671653 0 -0.5701531747 -0.2525849274 2.406394562 0 5.9214784717 1.3502988719 -1.3008679072 0 4.6255832289 0.2461977019 -1.7619170483 0 4.269332897 1.954980955 -1.4885109071 0 -1.1886475114 2.6645378113 -1.5191587101 0 -2.2363780536 1.5413059685 2.4925543696 0 -0.631125092 -3.6863276696 1.6324505972 0 -3.8960581889 -2.2279231164 -0.5113226244