Gaussian 16 GINC-BELVIS12 PAULAPLA Optimization propiconazole_RS CONF218 water EM64L-G16RevC.01 17-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2651642/Gau-6843.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2651642/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF218/o #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 propiconazole_RS CONF218 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 38 39 35 35 16 16 14 14 14 12 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 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 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 0 2 2 2 0 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 -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 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.731 1.7272 1.3863 1.421 1.4047 1.4204 1.3353 1.4381 1.3342 1.3067 1.3108 1.3467 1.5316 1.5291 1.527 1.5167 1.0975 1.093 1.0911 1.5246 1.0948 1.0935 1.0871 1.0896 1.3945 1.3917 1.5216 1.0906 1.093 1.3869 1.3848 1.0802 1.0916 1.0907 1.0918 1.3835 1.081 1.3831 1.0809 1.0777 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|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 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 107.3144 109.1669 121.8727 109.6912 128.1376 102.3662 101.9666 106.3839 110.3602 112.3387 107.8813 110.2262 109.5195 102.3251 110.6909 109.6644 115.5861 109.5268 108.8324 104.1601 109.0086 110.4304 112.8862 111.8316 108.4481 115.647 106.9183 108.7953 109.9685 109.3324 105.7004 111.5791 108.0612 109.2534 111.4664 108.8931 107.4832 122.9396 119.8968 117.1284 111.6772 109.8091 110.4996 109.5357 109.0846 106.0739 121.896 116.214 121.8847 122.2336 119.497 118.2693 111.5259 111.2813 111.3725 107.5288 107.4849 107.4343 118.9677 120.2753 120.7568 118.8038 120.1858 121.0103 110.5059 123.2061 126.2589 119.141 119.8833 120.9749 115.4609 121.4725 123.063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -31.7271 -148.5014 88.9643 32.237 155.9516 -83.9562 17.2419 135.6605 -104.7995 2.7241 -118.0156 122.94 174.8255 0.6224 -96.2883 26.5936 143.2487 76.7674 -160.3507 -43.6956 -1.0129 -179.159 -174.7522 7.1017 -0.0533 179.2757 0.8969 178.9733 -0.5259 -179.8431 53.0694 -67.8463 173.7434 -62.7712 176.313 57.9027 177.2421 56.3263 -62.084 47.8644 -134.3546 166.3151 -15.904 -75.1437 102.6373 -20.8553 97.252 -140.1233 -141.2266 -23.1193 99.5054 95.4374 -146.4553 -23.8306 -51.1534 -173.9736 72.3041 64.5574 -58.2629 -171.9851 -171.742 65.4378 -48.2844 -177.1776 61.1103 -55.5601 -55.9851 -177.6972 65.6324 59.6473 -62.0648 -178.7353 -0.3247 178.8059 -178.1632 0.9674 -178.6252 1.2904 -0.7177 179.1979 61.4681 -178.4595 -58.6107 -176.6622 -56.5897 63.259 -60.9636 59.1089 178.9577 178.6305 -1.2167 -0.5467 179.6061 0.0518 179.964 -179.8648 0.0474 -179.8357 -0.1636 0.0107 179.6829 -179.9255 0.4048 0.1631 -179.5067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2180.2988009627 39 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= 602 RedAO= T EigKep= 2.32D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.16D-07 NBFU= 599 Berny optimization. local minimum Step number 33 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00253 0.00450 0.00540 0.00619 0.01093 0.01198 0.01536 0.01591 0.02004 0.02122 0.02262 0.02281 0.02299 0.02306 0.02310 0.02440 0.02662 0.02672 0.03254 0.03585 0.03679 0.04001 0.04693 0.04781 0.04802 0.04947 0.05016 0.05370 0.05552 0.05582 0.05607 0.05712 0.06036 0.07371 0.08168 0.08436 0.08814 0.09597 0.10264 0.11216 0.11445 0.11949 0.12371 0.12492 0.13335 0.15161 0.15852 0.15972 0.16000 0.16004 0.16024 0.16042 0.16082 0.16182 0.17261 0.18765 0.20994 0.22037 0.22364 0.22904 0.23346 0.23829 0.24109 0.24994 0.25224 0.25556 0.27199 0.28043 0.29099 0.30016 0.30261 0.31033 0.31504 0.32373 0.33195 0.33961 0.34270 0.34414 0.34456 0.34602 0.34612 0.34621 0.34698 0.34724 0.34901 0.34915 0.35437 0.35496 0.35857 0.35908 0.36180 0.36284 0.36375 0.38506 0.39746 0.40659 0.42446 0.43551 0.45115 0.46250 0.47935 0.48327 0.49113 0.50901 0.53214 0.53822 0.54163 0.60604 0.63049 0.69159 -5.01012841e-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 R39 R40 R41 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 A67 A68 A69 A70 A71 A72 A73 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33667 3.32880 2.66490 2.74243 2.67803 2.72279 2.57524 2.74434 2.53947 2.49629 2.50780 2.57452 2.90147 2.91142 2.92083 2.87714 2.06677 2.05759 2.06463 2.89391 2.07235 2.07068 2.05292 2.05906 2.64753 2.64244 2.89082 2.06423 2.06930 2.63169 2.62744 2.04378 2.06929 2.06736 2.06948 2.62396 2.04351 2.62351 2.04463 2.03617 2.03849 1.88256 1.86524 2.12602 1.91097 2.24376 1.79096 1.79157 1.83397 1.93380 1.95700 1.87846 1.93874 1.91893 1.80403 1.91253 1.88817 2.02195 1.91451 1.91606 1.82514 1.87783 1.92046 1.98179 1.94264 1.91270 2.00918 1.86671 1.89068 1.92107 1.91178 1.85804 1.96687 1.88049 1.90234 1.93234 1.88212 1.89865 2.15956 2.07926 2.04415 1.95618 1.90605 1.92118 1.91103 1.90969 1.85705 2.13301 2.02124 2.12885 2.13478 2.07045 2.07795 1.94056 1.94094 1.93806 1.88203 1.87904 1.88051 2.07029 2.10323 2.10967 2.06756 2.10553 2.11009 1.92666 2.14381 2.21255 2.07461 2.08800 2.12057 2.00448 2.12488 2.15379 -0.59010 -2.61408 1.51786 0.33258 2.49792 -1.69671 0.61229 2.67405 -1.50765 -0.39255 -2.50492 1.69538 3.08267 0.01010 -1.72529 0.41162 2.46913 1.33306 -2.81321 -0.75570 -0.01668 -3.13998 -3.08325 0.07663 -0.00053 3.13304 0.01513 3.13754 -0.00905 3.14071 0.88536 -1.22215 2.98577 -1.11084 3.06484 0.98957 3.05841 0.95090 -1.12437 0.86536 -2.29915 2.91160 -0.25291 -1.29422 1.82445 0.03806 2.08005 -2.03489 -2.05383 -0.01184 2.15640 2.04860 -2.19259 -0.02436 -0.98631 -3.12652 1.16012 1.04554 -1.09466 -3.09120 -3.05768 1.08530 -0.91124 -3.08333 1.07906 -0.95368 -0.97250 -3.09330 1.15716 1.06471 -1.05609 -3.08882 0.01065 3.13742 -3.10846 0.01832 -3.13765 0.00898 -0.01747 3.12916 1.06212 -3.12357 -1.02967 -3.10313 -1.00563 1.08827 -1.07409 1.02341 3.11731 3.12098 -0.01877 -0.00669 3.13674 0.00495 -3.13580 3.14148 0.00073 3.13906 -0.00677 -0.00437 3.13298 -3.13824 0.00763 0.00251 -3.13481 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00018 0.00015 0.00018 -0.00021 -0.00018 -0.00019 -0.00005 -0.00004 -0.00007 -0.00008 -0.00013 -0.00011 0.00009 0.00007 -0.00014 -0.00017 -0.00016 -0.00012 -0.00015 -0.00014 -0.00005 -0.00002 -0.00007 -0.00004 -0.00007 -0.00000 0.00001 -0.00002 0.00004 -0.00003 0.00014 0.00017 0.00015 0.00011 0.00014 0.00012 0.00012 0.00015 0.00013 0.00007 0.00004 0.00009 0.00006 0.00009 0.00006 0.00017 0.00021 0.00021 0.00015 0.00019 0.00019 0.00017 0.00020 0.00021 -0.00004 -0.00005 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00004 -0.00002 -0.00001 0.00001 3.33666 3.32880 2.66493 2.74244 2.67802 2.72278 2.57524 2.74435 2.53947 2.49629 2.50779 2.57452 2.90148 2.91143 2.92083 2.87713 2.06676 2.05759 2.06463 2.89391 2.07236 2.07067 2.05291 2.05906 2.64753 2.64244 2.89082 2.06423 2.06930 2.63169 2.62744 2.04378 2.06929 2.06736 2.06948 2.62397 2.04351 2.62351 2.04463 2.03617 2.03849 1.88258 1.86525 2.12602 1.91097 2.24375 1.79095 1.79157 1.83399 1.93380 1.95701 1.87848 1.93873 1.91891 1.80404 1.91253 1.88817 2.02196 1.91449 1.91605 1.82514 1.87785 1.92043 1.98183 1.94263 1.91268 2.00919 1.86670 1.89067 1.92108 1.91178 1.85804 1.96689 1.88047 1.90233 1.93231 1.88214 1.89867 2.15955 2.07927 2.04415 1.95619 1.90605 1.92118 1.91103 1.90968 1.85705 2.13300 2.02125 2.12885 2.13478 2.07045 2.07794 1.94056 1.94094 1.93805 1.88203 1.87904 1.88052 2.07029 2.10323 2.10966 2.06756 2.10553 2.11009 1.92665 2.14381 2.21256 2.07461 2.08800 2.12057 2.00449 2.12488 2.15379 -0.58993 -2.61393 1.51804 0.33237 2.49773 -1.69691 0.61224 2.67401 -1.50771 -0.39263 -2.50505 1.69528 3.08276 0.01017 -1.72543 0.41145 2.46897 1.33294 -2.81336 -0.75584 -0.01673 -3.14000 -3.08332 0.07659 -0.00060 3.13304 0.01514 3.13751 -0.00901 3.14068 0.88549 -1.22198 2.98592 -1.11074 3.06497 0.98969 3.05853 0.95105 -1.12423 0.86543 -2.29911 2.91169 -0.25285 -1.29413 1.82451 0.03823 2.08026 -2.03469 -2.05368 -0.01165 2.15659 2.04877 -2.19239 -0.02415 -0.98635 -3.12657 1.16008 1.04553 -1.09468 -3.09122 -3.05771 1.08525 -0.91128 -3.08334 1.07904 -0.95369 -0.97252 -3.09332 1.15714 1.06470 -1.05610 -3.08883 0.01061 3.13738 -3.10846 0.01831 -3.13762 0.00900 -0.01748 3.12914 1.06210 -3.12358 -1.02968 -3.10315 -1.00564 1.08826 -1.07411 1.02339 3.11729 3.12099 -0.01877 -0.00668 3.13675 0.00497 -3.13581 3.14151 0.00073 3.13909 -0.00676 -0.00434 3.13299 -3.13828 0.00761 0.00250 -3.13480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000921 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.466966e-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 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7657 1.7615 1.4102 1.4512 1.4172 1.4408 1.3628 1.4522 1.3438 1.321 1.3271 1.3624 1.5354 1.5407 1.5456 1.5225 1.0937 1.0888 1.0926 1.5314 1.0966 1.0958 1.0864 1.0896 1.401 1.3983 1.5298 1.0923 1.095 1.3926 1.3904 1.0815 1.095 1.094 1.0951 1.3885 1.0814 1.3883 1.082 1.0775 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 107.8625 106.8702 121.8117 109.4902 128.5582 102.6143 102.6493 105.0788 110.7987 112.128 107.6279 111.0817 109.9468 103.363 109.58 108.184 115.8489 109.6932 109.7821 104.5728 107.5919 110.0341 113.5484 111.3053 109.5894 115.1178 106.9547 108.3278 110.0691 109.5368 106.4578 112.6936 107.744 108.9962 110.7148 107.8378 108.7846 123.7336 119.1329 117.1212 112.0811 109.2086 110.0755 109.4938 109.417 106.4013 122.2123 115.8084 121.9743 122.3136 118.6281 119.0576 111.1859 111.2077 111.0426 107.8324 107.661 107.7454 118.6188 120.5062 120.8749 118.4627 120.6381 120.8992 110.3894 122.8313 126.7699 118.8662 119.6335 121.4999 114.8484 121.7469 123.403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 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-0.383 179.7222 0.2836 -179.6681 179.9934 0.0417 179.8551 -0.3878 -0.2506 179.5066 -179.8077 0.437 0.1439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0483107426 PCM SMD-Coulomb. 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6.226316 4.471907 2.431304 7.163129 1.386870 2.762445 8.481581 0.000000 4.496066 2.697536 4.757983 4.110180 5.965185 6.940081 7.851372 3.821005 5.015217 4.888839 6.497213 4.621206 2.431119 7.468162 2.767134 1.384755 8.890344 2.407599 0.000000 5.672206 8.987767 3.621281 3.022805 1.334194 2.182627 1.310822 3.229227 4.269567 3.692957 4.816715 2.493563 4.626519 4.152376 5.591103 5.281870 5.419101 6.870196 6.615639 0.000000 3.949205 1.727238 5.040393 4.968994 6.437244 7.224719 8.473412 4.322108 5.461168 5.688046 6.849356 5.033420 2.793668 7.860874 2.386631 2.382433 9.228615 1.383494 1.383073 7.297636 0.000000 5.748216 10.052053 4.008877 4.479604 2.058625 1.306682 1.346663 4.230773 4.802928 4.803726 4.828805 3.444379 5.656706 3.732360 6.263043 6.650482 4.649042 7.622066 7.945549 2.064889 8.357590 0.000000 3.960725 6.404845 2.067220 2.874093 4.707143 5.147120 5.955922 2.717459 1.097546 2.157982 2.140009 4.179940 2.972664 3.492732 3.518867 3.610039 4.659244 4.463644 4.539970 5.241356 4.889888 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6.613701 2.535064 3.860803 3.314389 5.371883 3.463504 1.398320 6.056644 2.388370 0.000000 7.063547 10.988087 4.394188 5.163727 5.090323 4.851841 4.500312 5.405135 3.922887 4.554216 2.539016 5.900415 6.724106 1.529755 7.405890 7.559131 0.000000 2.682937 2.718945 4.366696 4.869603 5.886673 6.466662 8.022048 3.876684 4.990057 5.264877 6.377343 4.513869 2.443075 7.286707 1.392630 2.776731 8.691400 0.000000 4.544553 2.729238 4.775641 4.133076 6.031457 7.020582 7.965515 3.836127 4.998860 4.548732 6.520025 4.667164 2.442750 7.343287 2.781250 1.390384 8.823341 2.422784 0.000000 5.720092 9.112297 3.646723 3.079884 1.343828 2.210204 1.327068 3.273663 4.355904 4.055549 4.643159 2.519470 4.691735 3.742259 5.651032 5.368338 4.878039 6.945266 6.712607 0.000000 3.984391 1.761526 5.065780 4.997406 6.494600 7.288570 8.570196 4.339562 5.455053 5.372639 6.937766 5.076909 2.799782 7.862158 2.391631 2.387559 9.310178 1.388541 1.388302 7.383179 0.000000 5.788571 10.175764 4.106997 4.603892 2.094843 1.320980 1.362377 4.325490 4.988605 5.294096 4.830155 3.493091 5.744545 3.738479 6.332923 6.758126 4.459170 7.698955 8.055940 2.099764 8.448203 0.000000 4.009971 6.525110 2.071920 3.083655 4.809150 5.244830 6.096519 2.860520 1.093686 2.173580 2.154374 4.293589 3.128161 3.505861 3.613612 3.793153 4.692215 4.550842 4.697359 5.374632 5.001638 5.962649 0.000000 5.987238 8.030286 3.119008 2.051800 4.246523 5.089696 4.760093 3.152398 2.217948 1.088831 2.670543 4.220371 4.104096 2.880836 5.296491 4.269785 4.099234 6.347823 5.507111 4.019523 6.414646 5.298048 2.961892 0.000000 5.301217 6.411273 3.083121 2.085251 4.859376 5.789135 5.992636 2.862785 2.193127 1.092556 3.353897 4.273031 3.102924 4.156678 4.235184 2.957662 5.465465 5.023945 3.990469 5.014754 4.900300 6.345235 2.311324 1.782394 0.000000 6.008953 8.929915 3.355707 4.026946 5.350618 5.581700 5.735467 4.340616 2.120017 2.833543 1.096643 5.482751 5.212275 2.168032 5.901267 5.810694 2.754958 6.966067 6.888267 5.439668 7.385578 5.773352 2.459054 2.678733 3.356136 0.000000 4.898504 8.716842 2.711917 4.306680 4.841951 4.718675 5.467136 4.051425 2.137274 3.516168 1.095755 4.988772 4.925610 2.160590 5.275434 5.886012 2.787794 6.421351 6.938604 5.279304 7.150763 5.091802 2.415447 3.737197 4.179102 1.756184 0.000000 2.791477 6.600615 2.777319 3.333206 2.061747 2.544358 4.223508 2.171998 4.159195 4.417049 5.083452 1.086357 2.720160 5.070529 2.963896 3.843656 6.444053 4.178032 4.850334 3.332047 4.966645 3.785777 4.669224 5.136780 5.030107 6.061811 5.286015 0.000000 4.191676 6.649419 3.336444 2.577586 2.079997 3.262851 3.982325 2.137663 4.360702 3.976409 5.407886 1.089607 2.758798 5.262635 3.631862 3.304140 6.714021 4.694209 4.441086 2.753796 5.011749 4.132562 4.994779 4.549777 4.509692 6.224039 5.933440 1.769108 0.000000 5.251510 9.426027 2.651045 3.639480 3.021469 2.807776 3.033799 3.561886 2.838710 3.535361 2.153859 3.819625 4.979478 1.092342 5.635020 5.970928 2.156065 6.995806 7.272053 3.135816 7.694597 2.769067 3.798391 3.466856 4.585890 3.063883 2.485297 4.308787 4.703695 0.000000 6.260919 9.579930 3.257945 3.221070 3.692949 4.024626 3.407324 3.816186 2.799610 2.804166 2.166905 4.361413 5.204029 1.095028 6.176562 5.835911 2.157081 7.454550 7.169856 3.296282 7.865569 3.813036 3.816588 2.231814 3.811573 2.545962 3.068414 5.157796 4.974827 1.751511 0.000000 4.913526 4.865242 3.834314 2.340379 4.694968 5.878432 6.318290 2.695881 3.901820 2.944387 5.336846 3.594326 2.138727 5.875230 3.369330 1.081521 7.363212 3.858243 2.136245 5.045202 3.366542 6.677334 4.017018 3.720803 2.553654 5.678438 6.025825 4.232585 3.280852 5.890702 5.468190 0.000000 7.756587 11.307068 4.990340 5.534106 5.918055 5.831339 5.327228 5.957957 4.221444 4.698438 2.810833 6.628520 7.194154 2.179444 7.941628 7.888181 1.095021 9.162409 9.114697 5.613577 9.673230 5.448971 4.881572 4.098201 5.477890 2.578519 3.170787 7.247607 7.378727 3.073779 2.519123 7.616309 0.000000 7.681722 11.730335 5.032591 5.614780 5.137705 4.817711 4.088418 5.907507 4.745256 5.208836 3.493435 6.163236 7.330436 2.178946 8.063122 8.164678 1.094001 9.394586 9.482041 4.728682 10.015620 4.140075 5.614259 4.662339 6.184309 3.771077 3.783419 6.729180 6.917576 2.493968 2.500478 7.905370 1.769072 0.000000 6.955480 11.170297 4.610229 5.788972 5.523261 5.064710 5.101212 5.795129 4.242481 5.169293 2.794181 6.282731 7.028643 2.177728 7.519973 7.986226 1.095124 8.784777 9.191939 5.524838 9.528575 4.776688 4.860063 4.886700 6.043075 3.087645 2.595747 6.664767 7.198249 2.522082 3.074433 7.925455 1.768048 1.768176 0.000000 2.789084 2.860661 5.062552 5.844611 6.595061 7.011166 8.746551 4.747093 5.741512 6.197478 7.031459 5.270498 3.419937 7.977782 2.153542 3.858100 9.320017 1.081379 3.403328 7.741341 2.153718 8.287944 5.230047 7.284215 5.987121 7.645593 6.926024 4.757806 5.523010 7.633085 8.252564 4.939610 9.827351 10.040699 9.302929 0.000000 5.626279 2.878717 5.679918 4.732321 6.823671 7.900491 8.654684 4.688460 5.754565 5.092579 7.259313 5.502882 3.419873 8.068889 3.863216 2.153396 9.536926 3.404087 1.081973 7.368570 2.154251 8.869855 5.454353 5.947276 4.394334 7.518677 7.760242 5.780502 5.139021 8.077977 7.791779 2.467097 9.747638 10.185104 9.975990 4.298858 0.000000 6.209201 8.967134 4.040023 2.817842 2.130013 3.236288 2.152674 3.400142 4.541141 3.864820 4.979864 2.843606 4.698395 4.182314 5.834106 5.097113 5.361827 7.038693 6.430747 1.077496 7.273872 3.156177 5.534250 3.733130 4.708263 5.630206 5.767977 3.816450 2.729924 3.813489 3.494616 4.582027 5.936503 5.245000 6.135806 7.928015 6.951966 0.000000 6.401206 11.064285 4.878101 5.605160 3.135146 2.099566 2.153566 5.275927 5.715585 6.175022 5.335468 4.480517 6.672331 4.169965 7.148194 7.750863 4.558556 8.514255 9.031896 3.141350 9.349638 1.078723 6.656890 6.133055 7.243341 6.262615 5.445749 4.634834 5.163125 3.202637 4.400794 7.711038 5.599480 4.099164 4.714842 9.024462 9.877301 4.169127 0.000000 C15H17Cl2N3O2 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 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4716763 0.1342811 0.1277265 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= 613 613 613 613 613 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2157.1582055545 39 39 39 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 -0.0477505348 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 624 A 602 A 602 962 624 89 89 2163.7540833089 39 39 39 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 -0.0485923755 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 624 A 602 A 602 962 624 89 89 2161.1910957741 39 39 39 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 -0.0481199697 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 624 A 602 A 602 962 624 89 89 2161.3949710419 39 39 39 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 -0.0481542286 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 624 A 602 A 602 962 624 89 89 2163.9875230504 39 39 39 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 -0.0484083400 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 624 A 602 A 602 962 624 89 89 2163.2279637838 39 39 39 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 -0.0482612729 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 624 A 602 A 602 962 624 89 89 2163.4300307702 39 39 39 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 -0.0482690747 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 624 A 602 A 602 962 624 89 89 2163.4299282480 39 39 39 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 -0.0482712911 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 624 A 602 A 602 962 624 89 89 2163.3511549387 39 39 39 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 -0.0482751231 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 624 A 602 A 602 962 624 89 89 2163.2627831803 39 39 39 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 -0.0482811264 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 624 A 602 A 602 962 624 89 89 2163.5010062073 39 39 39 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 -0.0483060578 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 624 A 602 A 602 962 624 89 89 2165.9787945349 39 39 39 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 -0.0486766690 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 624 A 602 A 602 962 624 89 89 2163.9564250332 39 39 39 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 -0.0483619630 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 624 A 602 A 602 962 624 89 89 2163.8409627999 39 39 39 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 -0.0483231614 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 624 A 602 A 602 962 624 89 89 2165.7185305710 39 39 39 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 -0.0484934002 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 624 A 602 A 602 962 624 89 89 2164.6176251803 39 39 39 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 -0.0484063504 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 624 A 602 A 602 962 624 89 89 2165.0481102837 39 39 39 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 -0.0485984045 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 624 A 602 A 602 962 624 89 89 2208.2296371507 39 39 39 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 -0.0472312340 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 624 A 602 A 602 962 624 89 89 2166.1951214182 39 39 39 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 -0.0489896499 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 624 A 602 A 602 962 624 89 89 2165.3027719920 39 39 39 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 -0.0487196890 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 624 A 602 A 602 962 624 89 89 2165.2948496715 39 39 39 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 -0.0487712940 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 624 A 602 A 602 962 624 89 89 2165.5163748989 39 39 39 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 -0.0488408158 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 624 A 602 A 602 962 624 89 89 2165.6977945596 39 39 39 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 -0.0489498170 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 624 A 602 A 602 962 624 89 89 2165.7328446865 39 39 39 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 -0.0489921980 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 624 A 602 A 602 962 624 89 89 2165.6210630049 39 39 39 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 -0.0489174289 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 624 A 602 A 602 962 624 89 89 2165.1032714643 39 39 39 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 -0.0488590055 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 624 A 602 A 602 962 624 89 89 2165.0055354857 39 39 39 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 -0.0488392229 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 624 A 602 A 602 962 624 89 89 2165.0149570433 39 39 39 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 -0.0488439051 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 624 A 602 A 602 962 624 89 89 2165.0814873549 39 39 39 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 -0.0488498008 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 624 A 602 A 602 962 624 89 89 2165.2879938963 39 39 39 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 -0.0488844880 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 624 A 602 A 602 962 624 89 89 2165.2892969691 39 39 39 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 -0.0488857943 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 624 A 602 A 602 962 624 89 89 2165.2722995744 39 39 39 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 -0.0488859465 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= 602 RedAO= T EigKep= 2.39D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.18D-07 NBFU= 599 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= 613 613 613 613 613 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.72968229200 -1816.94723539062 -0.217553098621 -1817.23441794851 -0.287182557893 -1817.24885770150 -0.014439752984 -1817.25954765736 -0.010689955866 -1817.25992594011 -0.000378282753 -1817.25996531095 -0.000039370839 -1817.25996810990 -0.000002798943 -1817.25996837828 -0.000000268381 -1817.25996840571 -0.000000027436 -1817.25996840865 -0.000000002941 -1817.25996840904 -0.000000000389 -1817.25996840914 -0.000000000094 -1817.25996840916 -0.000000000021 -1817.25996840924 -0.000000000077 -1817.25996841 15 1.812067858837e+03 -8.637280159240e+03 2.827696005942e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. 1.12934165e+00 7.77512277e-01 -1.61834733e+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 38 39 17 17 8 8 7 7 7 6 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 -0.005937622 -0.004268216 -0.014675786 0.015463248 -0.001830304 -0.000277735 -0.007373825 -0.004752758 -0.012534918 -0.000236855 0.011986028 0.009778158 0.010718225 0.003752285 0.005931210 0.000915898 -0.007847879 -0.017586515 -0.013837089 0.003219959 0.005610164 0.011308850 0.008975221 -0.004891835 -0.001921931 -0.011090477 0.008765617 -0.006253958 -0.007282863 0.009065404 0.000178197 -0.002924853 0.000035469 0.006929954 0.004134767 -0.003546707 0.000752841 0.000228318 0.000657804 -0.001276926 0.002377640 0.000111412 0.003654111 0.001829430 0.005337787 -0.001084249 0.001941640 0.004567129 -0.003002721 -0.001359627 -0.000825584 0.002776393 -0.002049614 -0.003847806 0.001545950 0.001634915 0.004615107 0.007208043 0.006657253 0.013397319 -0.007967454 0.000812335 -0.000077557 -0.016241657 -0.002907199 -0.008582126 0.001047572 0.001754786 -0.001088006 0.000232597 0.000789819 -0.001383940 0.001666405 0.000279256 0.000144210 -0.000271970 -0.000209536 0.001473534 0.000822935 -0.000251627 -0.001592024 -0.000282324 -0.001584953 -0.000050997 0.000038944 -0.000831375 0.002127851 0.000893740 0.000502282 -0.001274749 0.000327824 0.000856739 0.000831360 -0.001915427 -0.000073616 0.000036028 0.000015956 -0.000905693 0.002220283 -0.001932133 0.001272652 -0.000657535 0.000864051 -0.001574102 -0.001541605 0.000295153 -0.000188233 -0.000410160 0.000999101 -0.000012936 0.000551069 0.001206759 -0.000787232 -0.000164840 -0.000326607 -0.000272231 -0.000246489 0.017586515 0.005337685 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26520730816 -1817.26520934029 -0.000002032133 -1817.26520934355 -0.000000003257 -1817.26520935757 -0.000000014024 -1817.26520935813 -0.000000000559 -1817.26520935823 -0.000000000097 -1817.26520935839 -0.000000000155 -1817.26520935837 0.000000000015 -1817.26520936 8 1.811341978012e+03 -8.606799611655e+03 2.812962604210e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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) PT292120.900S Fri Sep 17 08:20:58 2021 1.32559323e+00 1.57936161e+00 -1.34218489e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2652094 5.116E-9 3.364E-6 -14.1522344,6.8019734,7.350261,9.0426096,-0.9864724,-1.1471828 C01 [X(C15H17Cl2N3O2)] 1.271971 -0.4823866 2.0499838 -0.000004427 -0.000001030 0.000000458 0.000002828 -0.000000037 -0.000000047 -0.000002328 -0.000010251 -0.000009495 0.000005743 -0.000000493 0.000001489 -0.000008878 0.000006381 -0.000001729 -0.000002933 -0.000011954 -0.000002586 0.000001965 -0.000003590 0.000000260 0.000000318 0.000003879 0.000006343 -0.000005090 0.000001361 0.000004434 -0.000007853 -0.000003762 -0.000001332 0.000002326 0.000000782 -0.000000281 0.000006187 0.000004773 -0.000004521 0.000005495 0.000001120 0.000000161 0.000000710 0.000000077 0.000000680 -0.000003691 -0.000000703 -0.000001075 0.000001354 -0.000000582 0.000000012 -0.000003368 0.000000818 0.000002567 0.000003621 -0.000000755 0.000000023 -0.000001700 0.000000664 0.000002154 -0.000000272 -0.000003987 -0.000000209 0.000000393 -0.000001932 -0.000001270 0.000004957 0.000007361 -0.000005289 -0.000000583 -0.000000143 0.000003835 0.000005409 0.000003583 0.000004474 -0.000000570 0.000004643 0.000001116 0.000002048 0.000000904 0.000002899 -0.000000489 0.000000841 0.000003687 -0.000000542 -0.000005573 -0.000002902 -0.000000226 0.000000734 -0.000003630 0.000000213 0.000002959 0.000000667 -0.000002959 0.000001703 -0.000002738 0.000002533 0.000003329 -0.000001873 -0.000000294 0.000001084 0.000002645 -0.000000977 0.000000895 0.000001909 0.000000459 0.000000235 0.000002466 -0.000001021 -0.000002510 0.000000615 -0.000000244 0.000000598 -0.000000638 0.000001938 0.000000946 -0.000001772 -0.000000052 -0.000002371 -0.000001509 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS12 PAULAPLA Optimization propiconazole_RS CONF218 water EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RS CONF218 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 38 39 35 35 16 16 14 14 14 12 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 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 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 0 2 2 2 0 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 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 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/propiconazole_RS/water/CONF218/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 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7657 1.7615 1.4102 1.4512 1.4172 1.4408 1.3628 1.4522 1.3438 1.321 1.3271 1.3624 1.5354 1.5407 1.5456 1.5225 1.0937 1.0888 1.0926 1.5314 1.0966 1.0958 1.0864 1.0896 1.401 1.3983 1.5298 1.0923 1.095 1.3926 1.3904 1.0815 1.095 1.094 1.0951 1.3885 1.0814 1.3883 1.082 1.0775 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 107.8625 106.8702 121.8117 109.4902 128.5582 102.6143 102.6493 105.0788 110.7987 112.128 107.6279 111.0817 109.9468 103.363 109.58 108.184 115.8489 109.6932 109.7821 104.5728 107.5919 110.0341 113.5484 111.3053 109.5894 115.1178 106.9547 108.3278 110.0691 109.5368 106.4578 112.6936 107.744 108.9962 110.7148 107.8378 108.7846 123.7336 119.1329 117.1212 112.0811 109.2086 110.0755 109.4938 109.417 106.4013 122.2123 115.8084 121.9743 122.3136 118.6281 119.0576 111.1859 111.2077 111.0426 107.8324 107.661 107.7454 118.6188 120.5062 120.8749 118.4627 120.6381 120.8992 110.3894 122.8313 126.7699 118.8662 119.6335 121.4999 114.8484 121.7469 123.403 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -33.8103 -149.776 86.9668 19.0553 143.1202 -97.2145 35.0817 153.2119 -86.3818 -22.4915 -143.5214 97.1383 176.6241 0.5789 -98.852 23.5842 141.4709 76.3786 -161.1851 -43.2984 -0.9556 -179.9076 -176.6572 4.3907 -0.0302 179.51 0.8668 179.7675 -0.5187 179.9497 50.7272 -70.024 171.072 -63.6466 175.6022 56.6983 175.2337 54.4825 -64.4214 49.5816 -131.7314 166.8225 -14.4906 -74.1536 104.5334 2.1809 119.1784 -116.5908 -117.6757 -0.6782 123.5526 117.3761 -125.6264 -1.3956 -56.5116 -179.1365 66.4702 59.9053 -62.7196 -177.1129 -175.1922 62.1829 -52.2104 -176.6619 61.8254 -54.6416 -55.7202 -177.2329 66.3001 61.0034 -60.5094 -176.9763 0.61 179.7611 -178.1014 1.0498 -179.7742 0.5148 -1.0011 179.2879 60.8549 -178.9671 -58.9955 -177.7962 -57.6182 62.3533 -61.5406 58.6373 178.6089 178.8192 -1.0755 -0.383 179.7222 0.2836 -179.6681 179.9934 0.0417 179.8551 -0.3878 -0.2506 179.5066 -179.8077 0.437 0.1439 -179.6114 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00121 0.00218 0.00282 0.00374 0.00494 0.00715 0.00908 0.01047 0.01182 0.01678 0.01734 0.01879 0.02105 0.02382 0.02411 0.02497 0.02736 0.02995 0.03497 0.03578 0.03701 0.03710 0.03760 0.03860 0.03965 0.04241 0.04496 0.04527 0.04581 0.05106 0.05275 0.05367 0.05905 0.06183 0.06902 0.07230 0.07333 0.07619 0.08572 0.09406 0.09607 0.09970 0.10488 0.10781 0.11080 0.11331 0.11815 0.11929 0.11978 0.12000 0.12219 0.12323 0.13646 0.15045 0.15369 0.15534 0.15770 0.15942 0.17631 0.18166 0.19099 0.19430 0.20010 0.20877 0.21167 0.22513 0.23107 0.23656 0.24023 0.24336 0.25139 0.25300 0.25460 0.26322 0.27676 0.28869 0.29356 0.30413 0.31699 0.32068 0.32354 0.32480 0.32670 0.32832 0.32980 0.33189 0.33344 0.33700 0.34056 0.34393 0.34537 0.35128 0.35343 0.36151 0.36220 0.36336 0.36502 0.36965 0.37234 0.37694 0.38219 0.39932 0.42069 0.42684 0.45250 0.46387 0.47346 0.49095 0.50247 0.52392 0.55043 Angle between quadratic step and forces= 72.55 degrees. 1 2 0.00028174 0.00000004 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A67 A68 A69 A70 A71 A72 A73 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33667 3.32880 2.66490 2.74243 2.67803 2.72279 2.57524 2.74434 2.53947 2.49629 2.50780 2.57452 2.90147 2.91142 2.92083 2.87714 2.06677 2.05759 2.06463 2.89391 2.07235 2.07068 2.05292 2.05906 2.64753 2.64244 2.89082 2.06423 2.06930 2.63169 2.62744 2.04378 2.06929 2.06736 2.06948 2.62396 2.04351 2.62351 2.04463 2.03617 2.03849 1.88256 1.86524 2.12602 1.91097 2.24376 1.79096 1.79157 1.83397 1.93380 1.95700 1.87846 1.93874 1.91893 1.80403 1.91253 1.88817 2.02195 1.91451 1.91606 1.82514 1.87783 1.92046 1.98179 1.94264 1.91270 2.00918 1.86671 1.89068 1.92107 1.91178 1.85804 1.96687 1.88049 1.90234 1.93234 1.88212 1.89865 2.15956 2.07926 2.04415 1.95618 1.90605 1.92118 1.91103 1.90969 1.85705 2.13301 2.02124 2.12885 2.13478 2.07045 2.07795 1.94056 1.94094 1.93806 1.88203 1.87904 1.88051 2.07029 2.10323 2.10967 2.06756 2.10553 2.11009 1.92666 2.14381 2.21255 2.07461 2.08800 2.12057 2.00448 2.12488 2.15379 -0.59010 -2.61408 1.51786 0.33258 2.49792 -1.69671 0.61229 2.67405 -1.50765 -0.39255 -2.50492 1.69538 3.08267 0.01010 -1.72529 0.41162 2.46913 1.33306 -2.81321 -0.75570 -0.01668 -3.13998 -3.08325 0.07663 -0.00053 3.13304 0.01513 3.13754 -0.00905 3.14071 0.88536 -1.22215 2.98577 -1.11084 3.06484 0.98957 3.05841 0.95090 -1.12437 0.86536 -2.29915 2.91160 -0.25291 -1.29422 1.82445 0.03806 2.08005 -2.03489 -2.05383 -0.01184 2.15640 2.04860 -2.19259 -0.02436 -0.98631 -3.12652 1.16012 1.04554 -1.09466 -3.09120 -3.05768 1.08530 -0.91124 -3.08333 1.07906 -0.95368 -0.97250 -3.09330 1.15716 1.06471 -1.05609 -3.08882 0.01065 3.13742 -3.10846 0.01832 -3.13765 0.00898 -0.01747 3.12916 1.06212 -3.12357 -1.02967 -3.10313 -1.00563 1.08827 -1.07409 1.02341 3.11731 3.12098 -0.01877 -0.00669 3.13674 0.00495 -3.13580 3.14148 0.00073 3.13906 -0.00677 -0.00437 3.13298 -3.13824 0.00763 0.00251 -3.13481 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 0.00002 -0.00003 0.00000 0.00001 0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00004 0.00004 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00004 -0.00003 -0.00003 0.00001 0.00000 -0.00004 0.00006 -0.00000 -0.00003 0.00003 -0.00002 -0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00004 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00027 0.00025 0.00030 -0.00028 -0.00022 -0.00026 -0.00014 -0.00014 -0.00015 -0.00004 -0.00012 -0.00006 0.00015 0.00006 -0.00035 -0.00041 -0.00041 -0.00024 -0.00029 -0.00029 -0.00003 -0.00003 -0.00014 -0.00013 -0.00006 0.00001 -0.00000 -0.00001 0.00004 -0.00003 0.00016 0.00023 0.00020 0.00013 0.00019 0.00016 0.00012 0.00018 0.00015 0.00015 0.00013 0.00019 0.00017 0.00020 0.00019 0.00019 0.00023 0.00023 0.00015 0.00019 0.00019 0.00018 0.00022 0.00022 -0.00007 -0.00010 -0.00008 -0.00002 -0.00005 -0.00003 -0.00005 -0.00008 -0.00006 -0.00011 -0.00011 -0.00010 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00008 -0.00006 -0.00005 -0.00005 -0.00004 0.00001 -0.00003 -0.00000 -0.00004 -0.00008 -0.00007 -0.00007 -0.00008 -0.00007 -0.00007 -0.00010 -0.00010 -0.00009 0.00005 0.00003 0.00004 0.00002 0.00004 0.00002 0.00008 0.00006 0.00003 0.00000 0.00004 0.00001 -0.00006 -0.00004 -0.00004 -0.00002 0.00001 0.00001 0.00005 0.00002 -0.00003 0.00000 0.00001 0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00004 0.00004 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00004 -0.00003 -0.00003 0.00001 0.00000 -0.00004 0.00006 -0.00000 -0.00003 0.00003 -0.00002 -0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00004 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00027 0.00025 0.00030 -0.00028 -0.00022 -0.00026 -0.00014 -0.00014 -0.00015 -0.00004 -0.00012 -0.00006 0.00015 0.00006 -0.00035 -0.00041 -0.00041 -0.00024 -0.00029 -0.00029 -0.00003 -0.00003 -0.00014 -0.00013 -0.00006 0.00001 -0.00000 -0.00001 0.00004 -0.00003 0.00016 0.00023 0.00020 0.00013 0.00019 0.00016 0.00012 0.00018 0.00015 0.00015 0.00013 0.00019 0.00017 0.00020 0.00019 0.00019 0.00023 0.00023 0.00015 0.00019 0.00019 0.00018 0.00022 0.00022 -0.00007 -0.00010 -0.00008 -0.00002 -0.00005 -0.00003 -0.00005 -0.00008 -0.00006 -0.00011 -0.00011 -0.00010 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00008 -0.00006 -0.00005 -0.00005 -0.00004 0.00001 -0.00003 -0.00000 -0.00004 -0.00008 -0.00007 -0.00007 -0.00008 -0.00007 -0.00007 -0.00010 -0.00010 -0.00009 0.00005 0.00003 0.00004 0.00002 0.00004 0.00002 0.00008 0.00006 0.00003 0.00000 0.00004 0.00001 -0.00006 -0.00004 -0.00004 -0.00002 3.33667 3.32881 2.66495 2.74245 2.67800 2.72279 2.57525 2.74436 2.53946 2.49629 2.50779 2.57452 2.90149 2.91144 2.92081 2.87713 2.06677 2.05759 2.06463 2.89391 2.07236 2.07067 2.05291 2.05906 2.64753 2.64244 2.89083 2.06423 2.06930 2.63170 2.62744 2.04378 2.06929 2.06736 2.06948 2.62396 2.04351 2.62352 2.04463 2.03617 2.03849 1.88260 1.86527 2.12601 1.91097 2.24377 1.79095 1.79157 1.83400 1.93378 1.95699 1.87848 1.93875 1.91892 1.80405 1.91253 1.88816 2.02199 1.91448 1.91603 1.82515 1.87784 1.92042 1.98185 1.94264 1.91266 2.00921 1.86670 1.89066 1.92109 1.91177 1.85804 1.96689 1.88045 1.90235 1.93231 1.88216 1.89867 2.15954 2.07928 2.04415 1.95619 1.90605 1.92120 1.91103 1.90968 1.85704 2.13299 2.02125 2.12885 2.13478 2.07046 2.07793 1.94056 1.94094 1.93805 1.88203 1.87904 1.88052 2.07029 2.10322 2.10967 2.06757 2.10553 2.11009 1.92665 2.14380 2.21257 2.07461 2.08800 2.12057 2.00449 2.12488 2.15379 -0.58983 -2.61384 1.51816 0.33230 2.49770 -1.69697 0.61215 2.67391 -1.50780 -0.39259 -2.50504 1.69532 3.08283 0.01016 -1.72565 0.41121 2.46873 1.33282 -2.81350 -0.75599 -0.01671 -3.14001 -3.08339 0.07650 -0.00059 3.13305 0.01512 3.13752 -0.00901 3.14068 0.88552 -1.22192 2.98597 -1.11071 3.06503 0.98974 3.05852 0.95108 -1.12421 0.86551 -2.29902 2.91179 -0.25274 -1.29402 1.82464 0.03825 2.08028 -2.03467 -2.05368 -0.01165 2.15659 2.04878 -2.19237 -0.02413 -0.98638 -3.12663 1.16004 1.04553 -1.09471 -3.09123 -3.05773 1.08522 -0.91130 -3.08344 1.07895 -0.95377 -0.97259 -3.09339 1.15707 1.06462 -1.05618 -3.08890 0.01059 3.13737 -3.10850 0.01829 -3.13764 0.00896 -0.01747 3.12912 1.06204 -3.12364 -1.02973 -3.10321 -1.00570 1.08820 -1.07419 1.02332 3.11722 3.12103 -0.01874 -0.00665 3.13677 0.00499 -3.13579 3.14156 0.00078 3.13909 -0.00677 -0.00433 3.13299 -3.13830 0.00759 0.00247 -3.13483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001253 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.635330e-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 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7657 1.7615 1.4102 1.4512 1.4172 1.4408 1.3628 1.4522 1.3438 1.321 1.3271 1.3624 1.5354 1.5407 1.5456 1.5225 1.0937 1.0888 1.0926 1.5314 1.0966 1.0958 1.0864 1.0896 1.401 1.3983 1.5298 1.0923 1.095 1.3926 1.3904 1.0815 1.095 1.094 1.0951 1.3885 1.0814 1.3883 1.082 1.0775 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 107.8625 106.8702 121.8117 109.4902 128.5582 102.6143 102.6493 105.0788 110.7987 112.128 107.6279 111.0817 109.9468 103.363 109.58 108.184 115.8489 109.6932 109.7821 104.5728 107.5919 110.0341 113.5484 111.3053 109.5894 115.1178 106.9547 108.3278 110.0691 109.5368 106.4578 112.6936 107.744 108.9962 110.7148 107.8378 108.7846 123.7336 119.1329 117.1212 112.0811 109.2086 110.0755 109.4938 109.417 106.4013 122.2123 115.8084 121.9743 122.3136 118.6281 119.0576 111.1859 111.2077 111.0426 107.8324 107.661 107.7454 118.6188 120.5062 120.8749 118.4627 120.6381 120.8992 110.3894 122.8313 126.7699 118.8662 119.6335 121.4999 114.8484 121.7469 123.403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 -33.8103 -149.776 86.9668 19.0553 143.1202 -97.2145 35.0817 153.2119 -86.3818 -22.4915 -143.5214 97.1383 176.6241 0.5789 -98.852 23.5842 141.4709 76.3786 -161.1851 -43.2984 -0.9556 -179.9076 -176.6572 4.3907 -0.0302 179.51 0.8668 179.7675 -0.5187 179.9497 50.7272 -70.024 171.072 -63.6466 175.6022 56.6983 175.2337 54.4825 -64.4214 49.5816 -131.7314 166.8225 -14.4906 -74.1536 104.5334 2.1809 119.1784 -116.5908 -117.6757 -0.6782 123.5526 117.3761 -125.6264 -1.3956 -56.5116 -179.1365 66.4702 59.9053 -62.7196 -177.1129 -175.1922 62.1829 -52.2104 -176.6619 61.8254 -54.6416 -55.7202 -177.2329 66.3001 61.0034 -60.5094 -176.9763 0.61 179.7611 -178.1014 1.0498 -179.7742 0.5148 -1.0011 179.2879 60.8549 -178.9671 -58.9955 -177.7962 -57.6182 62.3533 -61.5406 58.6373 178.6089 178.8192 -1.0755 -0.383 179.7222 0.2836 -179.6681 179.9934 0.0417 179.8551 -0.3878 -0.2506 179.5066 -179.8077 0.437 0.1439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 624 A 602 A 602 962 624 89 89 2165.2722995744 39 39 39 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 -0.0488859465 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.383203 0.000000 3.047237 6.784733 0.000000 4.590350 6.708373 2.244279 0.000000 4.452105 8.219754 2.835176 2.896108 0.000000 4.513226 8.990690 3.233102 4.015382 1.362757 0.000000 6.477850 10.311704 4.389006 4.217024 2.193084 2.261321 0.000000 3.204901 6.101040 1.410205 1.417151 2.487351 3.389153 4.352635 0.000000 4.153926 7.098699 1.451232 2.363406 3.912715 4.385901 5.038199 2.313057 0.000000 5.013617 7.009429 2.352001 1.440838 3.946293 4.816975 4.954977 2.295531 1.545637 0.000000 5.135930 8.559027 2.430030 3.494567 4.403275 4.543491 4.940273 3.559612 1.522515 2.599824 0.000000 3.474281 6.786171 2.425649 2.384029 1.452241 2.460192 3.606790 1.535389 3.627241 3.596635 4.574553 0.000000 2.778092 4.561271 2.449302 2.439804 3.825020 4.672631 5.831000 1.540659 3.109449 3.070351 4.568605 2.518934 0.000000 5.810375 9.565902 2.961371 3.663021 3.818507 3.836217 3.726941 3.886260 2.577329 3.166314 1.531392 4.462412 5.227003 0.000000 1.765688 4.011330 3.035154 3.755818 4.565437 5.117028 6.678999 2.594960 3.849646 4.232434 5.199944 3.256059 1.401013 5.987961 0.000000 4.046695 4.014866 3.591573 2.751759 4.749477 5.793522 6.613701 2.535064 3.860803 3.314389 5.371883 3.463504 1.398320 6.056644 2.388370 0.000000 7.063547 10.988087 4.394188 5.163727 5.090323 4.851841 4.500312 5.405135 3.922887 4.554216 2.539016 5.900415 6.724106 1.529755 7.405890 7.559131 0.000000 2.682937 2.718945 4.366696 4.869603 5.886673 6.466662 8.022048 3.876684 4.990057 5.264877 6.377343 4.513869 2.443075 7.286707 1.392630 2.776731 8.691400 0.000000 4.544553 2.729238 4.775641 4.133076 6.031457 7.020582 7.965515 3.836127 4.998860 4.548732 6.520025 4.667164 2.442750 7.343287 2.781250 1.390384 8.823341 2.422784 0.000000 5.720092 9.112297 3.646723 3.079884 1.343828 2.210204 1.327068 3.273663 4.355904 4.055549 4.643159 2.519470 4.691735 3.742259 5.651032 5.368338 4.878039 6.945266 6.712607 0.000000 3.984391 1.761526 5.065780 4.997406 6.494600 7.288570 8.570196 4.339562 5.455053 5.372639 6.937766 5.076909 2.799782 7.862158 2.391631 2.387559 9.310178 1.388541 1.388302 7.383179 0.000000 5.788571 10.175764 4.106997 4.603892 2.094843 1.320980 1.362377 4.325490 4.988605 5.294096 4.830155 3.493091 5.744545 3.738479 6.332923 6.758126 4.459170 7.698955 8.055940 2.099764 8.448203 0.000000 4.009971 6.525110 2.071920 3.083655 4.809150 5.244830 6.096519 2.860520 1.093686 2.173580 2.154374 4.293589 3.128161 3.505861 3.613612 3.793153 4.692215 4.550842 4.697359 5.374632 5.001638 5.962649 0.000000 5.987238 8.030286 3.119008 2.051800 4.246523 5.089696 4.760093 3.152398 2.217948 1.088831 2.670543 4.220371 4.104096 2.880836 5.296491 4.269785 4.099234 6.347823 5.507111 4.019523 6.414646 5.298048 2.961892 0.000000 5.301217 6.411273 3.083121 2.085251 4.859376 5.789135 5.992636 2.862785 2.193127 1.092556 3.353897 4.273031 3.102924 4.156678 4.235184 2.957662 5.465465 5.023945 3.990469 5.014754 4.900300 6.345235 2.311324 1.782394 0.000000 6.008953 8.929915 3.355707 4.026946 5.350618 5.581700 5.735467 4.340616 2.120017 2.833543 1.096643 5.482751 5.212275 2.168032 5.901267 5.810694 2.754958 6.966067 6.888267 5.439668 7.385578 5.773352 2.459054 2.678733 3.356136 0.000000 4.898504 8.716842 2.711917 4.306680 4.841951 4.718675 5.467136 4.051425 2.137274 3.516168 1.095755 4.988772 4.925610 2.160590 5.275434 5.886012 2.787794 6.421351 6.938604 5.279304 7.150763 5.091802 2.415447 3.737197 4.179102 1.756184 0.000000 2.791477 6.600615 2.777319 3.333206 2.061747 2.544358 4.223508 2.171998 4.159195 4.417049 5.083452 1.086357 2.720160 5.070529 2.963896 3.843656 6.444053 4.178032 4.850334 3.332047 4.966645 3.785777 4.669224 5.136780 5.030107 6.061811 5.286015 0.000000 4.191676 6.649419 3.336444 2.577586 2.079997 3.262851 3.982325 2.137663 4.360702 3.976409 5.407886 1.089607 2.758798 5.262635 3.631862 3.304140 6.714021 4.694209 4.441086 2.753796 5.011749 4.132562 4.994779 4.549777 4.509692 6.224039 5.933440 1.769108 0.000000 5.251510 9.426027 2.651045 3.639480 3.021469 2.807776 3.033799 3.561886 2.838710 3.535361 2.153859 3.819625 4.979478 1.092342 5.635020 5.970928 2.156065 6.995806 7.272053 3.135816 7.694597 2.769067 3.798391 3.466856 4.585890 3.063883 2.485297 4.308787 4.703695 0.000000 6.260919 9.579930 3.257945 3.221070 3.692949 4.024626 3.407324 3.816186 2.799610 2.804166 2.166905 4.361413 5.204029 1.095028 6.176562 5.835911 2.157081 7.454550 7.169856 3.296282 7.865569 3.813036 3.816588 2.231814 3.811573 2.545962 3.068414 5.157796 4.974827 1.751511 0.000000 4.913526 4.865242 3.834314 2.340379 4.694968 5.878432 6.318290 2.695881 3.901820 2.944387 5.336846 3.594326 2.138727 5.875230 3.369330 1.081521 7.363212 3.858243 2.136245 5.045202 3.366542 6.677334 4.017018 3.720803 2.553654 5.678438 6.025825 4.232585 3.280852 5.890702 5.468190 0.000000 7.756587 11.307068 4.990340 5.534106 5.918055 5.831339 5.327228 5.957957 4.221444 4.698438 2.810833 6.628520 7.194154 2.179444 7.941628 7.888181 1.095021 9.162409 9.114697 5.613577 9.673230 5.448971 4.881572 4.098201 5.477890 2.578519 3.170787 7.247607 7.378727 3.073779 2.519123 7.616309 0.000000 7.681722 11.730335 5.032591 5.614780 5.137705 4.817711 4.088418 5.907507 4.745256 5.208836 3.493435 6.163236 7.330436 2.178946 8.063122 8.164678 1.094001 9.394586 9.482041 4.728682 10.015620 4.140075 5.614259 4.662339 6.184309 3.771077 3.783419 6.729180 6.917576 2.493968 2.500478 7.905370 1.769072 0.000000 6.955480 11.170297 4.610229 5.788972 5.523261 5.064710 5.101212 5.795129 4.242481 5.169293 2.794181 6.282731 7.028643 2.177728 7.519973 7.986226 1.095124 8.784777 9.191939 5.524838 9.528575 4.776688 4.860063 4.886700 6.043075 3.087645 2.595747 6.664767 7.198249 2.522082 3.074433 7.925455 1.768048 1.768176 0.000000 2.789084 2.860661 5.062552 5.844611 6.595061 7.011166 8.746551 4.747093 5.741512 6.197478 7.031459 5.270498 3.419937 7.977782 2.153542 3.858100 9.320017 1.081379 3.403328 7.741341 2.153718 8.287944 5.230047 7.284215 5.987121 7.645593 6.926024 4.757806 5.523010 7.633085 8.252564 4.939610 9.827351 10.040699 9.302929 0.000000 5.626279 2.878717 5.679918 4.732321 6.823671 7.900491 8.654684 4.688460 5.754565 5.092579 7.259313 5.502882 3.419873 8.068889 3.863216 2.153396 9.536926 3.404087 1.081973 7.368570 2.154251 8.869855 5.454353 5.947276 4.394334 7.518677 7.760242 5.780502 5.139021 8.077977 7.791779 2.467097 9.747638 10.185104 9.975990 4.298858 0.000000 6.209201 8.967134 4.040023 2.817842 2.130013 3.236288 2.152674 3.400142 4.541141 3.864820 4.979864 2.843606 4.698395 4.182314 5.834106 5.097113 5.361827 7.038693 6.430747 1.077496 7.273872 3.156177 5.534250 3.733130 4.708263 5.630206 5.767977 3.816450 2.729924 3.813489 3.494616 4.582027 5.936503 5.245000 6.135806 7.928015 6.951966 0.000000 6.401206 11.064285 4.878101 5.605160 3.135146 2.099566 2.153566 5.275927 5.715585 6.175022 5.335468 4.480517 6.672331 4.169965 7.148194 7.750863 4.558556 8.514255 9.031896 3.141350 9.349638 1.078723 6.656890 6.133055 7.243341 6.262615 5.445749 4.634834 5.163125 3.202637 4.400794 7.711038 5.599480 4.099164 4.714842 9.024462 9.877301 4.169127 0.000000 C15H17Cl2N3O2 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 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4716763 0.1342811 0.1277265 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= 602 RedAO= T EigKep= 2.39D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.18D-07 NBFU= 599 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= 613 613 613 613 613 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26520935842 -1817.26520936 1 1.811341977939e+03 -8.606799610924e+03 2.812962603552e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12064 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.55D+02 6.30D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 4.42D+01 8.94D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.04D-01 4.95D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.76D-03 2.69D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 5.81D-06 2.58D-04. 106 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.44D-08 1.26D-05. 49 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.30D-11 3.77D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.71D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 743 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.156 10.739 244.472 -8.366 -29.320 315.884 387.993 11.568 253.278 -6.327 -36.920 347.233 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT111120.300S Fri Sep 17 09:38:19 2021 1.32559258e+00 1.57936145e+00 -1.34218430e+00 3.82156157e+02 1.07393015e+01 2.44472036e+02 -8.36602764e+00 -2.93200598e+01 3.15883506e+02 -15.1311 -5.6308 -2.0340 -0.0015 -0.0004 0.0005 23.8000 37.7041 42.8409 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 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7004 37.6565 42.7573 60.8921 63.6292 77.7380 90.6998 101.0593 131.0307 150.7260 166.9300 170.2083 203.4605 213.5423 249.5364 262.0600 268.7142 289.0243 315.8483 339.4670 357.3305 384.7662 398.5650 405.6176 464.7881 504.5348 531.1807 571.1810 608.1547 642.1546 670.0178 677.0985 688.6912 708.2772 715.4338 746.0151 762.3449 791.1544 818.0810 838.2797 849.5510 864.2272 884.9500 886.2821 901.0034 908.7233 913.0675 916.4940 986.8525 988.6464 995.8219 1021.4410 1026.4264 1034.4482 1043.8232 1075.4425 1084.1617 1092.8906 1116.7047 1127.8000 1140.9640 1160.0009 1167.8236 1209.3086 1214.8402 1226.1212 1236.8670 1243.3099 1266.1357 1286.8195 1289.3619 1307.6364 1321.6051 1323.8147 1334.3081 1357.1033 1376.0946 1390.9269 1393.2688 1404.2221 1405.9931 1407.8292 1415.7128 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-0.000003629 0.000000213 0.000002960 0.000000666 -0.000002959 0.000001704 -0.000002737 0.000002534 0.000003329 -0.000001870 -0.000000294 0.000001083 0.000002647 -0.000000978 0.000000897 0.000001909 0.000000459 0.000000235 0.000002467 -0.000001020 -0.000002509 0.000000617 -0.000000241 0.000000599 -0.000000634 0.000001944 0.000000950 -0.000001760 -0.000000053 -0.000002371 -0.000001511 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 17-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF21 #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 propiconazole_RS CONF218 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 38 39 35 35 16 16 14 14 14 12 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 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 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 0 2 2 2 0 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 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 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 624 A 602 A 602 962 624 89 89 2165.2722995744 39 39 39 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 -0.0488859465 PCM SMD-Coulomb. 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5.227003 0.000000 1.765688 4.011330 3.035154 3.755818 4.565437 5.117028 6.678999 2.594960 3.849646 4.232434 5.199944 3.256059 1.401013 5.987961 0.000000 4.046695 4.014866 3.591573 2.751759 4.749477 5.793522 6.613701 2.535064 3.860803 3.314389 5.371883 3.463504 1.398320 6.056644 2.388370 0.000000 7.063547 10.988087 4.394188 5.163727 5.090323 4.851841 4.500312 5.405135 3.922887 4.554216 2.539016 5.900415 6.724106 1.529755 7.405890 7.559131 0.000000 2.682937 2.718945 4.366696 4.869603 5.886673 6.466662 8.022048 3.876684 4.990057 5.264877 6.377343 4.513869 2.443075 7.286707 1.392630 2.776731 8.691400 0.000000 4.544553 2.729238 4.775641 4.133076 6.031457 7.020582 7.965515 3.836127 4.998860 4.548732 6.520025 4.667164 2.442750 7.343287 2.781250 1.390384 8.823341 2.422784 0.000000 5.720092 9.112297 3.646723 3.079884 1.343828 2.210204 1.327068 3.273663 4.355904 4.055549 4.643159 2.519470 4.691735 3.742259 5.651032 5.368338 4.878039 6.945266 6.712607 0.000000 3.984391 1.761526 5.065780 4.997406 6.494600 7.288570 8.570196 4.339562 5.455053 5.372639 6.937766 5.076909 2.799782 7.862158 2.391631 2.387559 9.310178 1.388541 1.388302 7.383179 0.000000 5.788571 10.175764 4.106997 4.603892 2.094843 1.320980 1.362377 4.325490 4.988605 5.294096 4.830155 3.493091 5.744545 3.738479 6.332923 6.758126 4.459170 7.698955 8.055940 2.099764 8.448203 0.000000 4.009971 6.525110 2.071920 3.083655 4.809150 5.244830 6.096519 2.860520 1.093686 2.173580 2.154374 4.293589 3.128161 3.505861 3.613612 3.793153 4.692215 4.550842 4.697359 5.374632 5.001638 5.962649 0.000000 5.987238 8.030286 3.119008 2.051800 4.246523 5.089696 4.760093 3.152398 2.217948 1.088831 2.670543 4.220371 4.104096 2.880836 5.296491 4.269785 4.099234 6.347823 5.507111 4.019523 6.414646 5.298048 2.961892 0.000000 5.301217 6.411273 3.083121 2.085251 4.859376 5.789135 5.992636 2.862785 2.193127 1.092556 3.353897 4.273031 3.102924 4.156678 4.235184 2.957662 5.465465 5.023945 3.990469 5.014754 4.900300 6.345235 2.311324 1.782394 0.000000 6.008953 8.929915 3.355707 4.026946 5.350618 5.581700 5.735467 4.340616 2.120017 2.833543 1.096643 5.482751 5.212275 2.168032 5.901267 5.810694 2.754958 6.966067 6.888267 5.439668 7.385578 5.773352 2.459054 2.678733 3.356136 0.000000 4.898504 8.716842 2.711917 4.306680 4.841951 4.718675 5.467136 4.051425 2.137274 3.516168 1.095755 4.988772 4.925610 2.160590 5.275434 5.886012 2.787794 6.421351 6.938604 5.279304 7.150763 5.091802 2.415447 3.737197 4.179102 1.756184 0.000000 2.791477 6.600615 2.777319 3.333206 2.061747 2.544358 4.223508 2.171998 4.159195 4.417049 5.083452 1.086357 2.720160 5.070529 2.963896 3.843656 6.444053 4.178032 4.850334 3.332047 4.966645 3.785777 4.669224 5.136780 5.030107 6.061811 5.286015 0.000000 4.191676 6.649419 3.336444 2.577586 2.079997 3.262851 3.982325 2.137663 4.360702 3.976409 5.407886 1.089607 2.758798 5.262635 3.631862 3.304140 6.714021 4.694209 4.441086 2.753796 5.011749 4.132562 4.994779 4.549777 4.509692 6.224039 5.933440 1.769108 0.000000 5.251510 9.426027 2.651045 3.639480 3.021469 2.807776 3.033799 3.561886 2.838710 3.535361 2.153859 3.819625 4.979478 1.092342 5.635020 5.970928 2.156065 6.995806 7.272053 3.135816 7.694597 2.769067 3.798391 3.466856 4.585890 3.063883 2.485297 4.308787 4.703695 0.000000 6.260919 9.579930 3.257945 3.221070 3.692949 4.024626 3.407324 3.816186 2.799610 2.804166 2.166905 4.361413 5.204029 1.095028 6.176562 5.835911 2.157081 7.454550 7.169856 3.296282 7.865569 3.813036 3.816588 2.231814 3.811573 2.545962 3.068414 5.157796 4.974827 1.751511 0.000000 4.913526 4.865242 3.834314 2.340379 4.694968 5.878432 6.318290 2.695881 3.901820 2.944387 5.336846 3.594326 2.138727 5.875230 3.369330 1.081521 7.363212 3.858243 2.136245 5.045202 3.366542 6.677334 4.017018 3.720803 2.553654 5.678438 6.025825 4.232585 3.280852 5.890702 5.468190 0.000000 7.756587 11.307068 4.990340 5.534106 5.918055 5.831339 5.327228 5.957957 4.221444 4.698438 2.810833 6.628520 7.194154 2.179444 7.941628 7.888181 1.095021 9.162409 9.114697 5.613577 9.673230 5.448971 4.881572 4.098201 5.477890 2.578519 3.170787 7.247607 7.378727 3.073779 2.519123 7.616309 0.000000 7.681722 11.730335 5.032591 5.614780 5.137705 4.817711 4.088418 5.907507 4.745256 5.208836 3.493435 6.163236 7.330436 2.178946 8.063122 8.164678 1.094001 9.394586 9.482041 4.728682 10.015620 4.140075 5.614259 4.662339 6.184309 3.771077 3.783419 6.729180 6.917576 2.493968 2.500478 7.905370 1.769072 0.000000 6.955480 11.170297 4.610229 5.788972 5.523261 5.064710 5.101212 5.795129 4.242481 5.169293 2.794181 6.282731 7.028643 2.177728 7.519973 7.986226 1.095124 8.784777 9.191939 5.524838 9.528575 4.776688 4.860063 4.886700 6.043075 3.087645 2.595747 6.664767 7.198249 2.522082 3.074433 7.925455 1.768048 1.768176 0.000000 2.789084 2.860661 5.062552 5.844611 6.595061 7.011166 8.746551 4.747093 5.741512 6.197478 7.031459 5.270498 3.419937 7.977782 2.153542 3.858100 9.320017 1.081379 3.403328 7.741341 2.153718 8.287944 5.230047 7.284215 5.987121 7.645593 6.926024 4.757806 5.523010 7.633085 8.252564 4.939610 9.827351 10.040699 9.302929 0.000000 5.626279 2.878717 5.679918 4.732321 6.823671 7.900491 8.654684 4.688460 5.754565 5.092579 7.259313 5.502882 3.419873 8.068889 3.863216 2.153396 9.536926 3.404087 1.081973 7.368570 2.154251 8.869855 5.454353 5.947276 4.394334 7.518677 7.760242 5.780502 5.139021 8.077977 7.791779 2.467097 9.747638 10.185104 9.975990 4.298858 0.000000 6.209201 8.967134 4.040023 2.817842 2.130013 3.236288 2.152674 3.400142 4.541141 3.864820 4.979864 2.843606 4.698395 4.182314 5.834106 5.097113 5.361827 7.038693 6.430747 1.077496 7.273872 3.156177 5.534250 3.733130 4.708263 5.630206 5.767977 3.816450 2.729924 3.813489 3.494616 4.582027 5.936503 5.245000 6.135806 7.928015 6.951966 0.000000 6.401206 11.064285 4.878101 5.605160 3.135146 2.099566 2.153566 5.275927 5.715585 6.175022 5.335468 4.480517 6.672331 4.169965 7.148194 7.750863 4.558556 8.514255 9.031896 3.141350 9.349638 1.078723 6.656890 6.133055 7.243341 6.262615 5.445749 4.634834 5.163125 3.202637 4.400794 7.711038 5.599480 4.099164 4.714842 9.024462 9.877301 4.169127 0.000000 C15H17Cl2N3O2 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 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4716763 0.1342811 0.1277265 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= 602 RedAO= T EigKep= 2.39D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.18D-07 NBFU= 599 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= 613 613 613 613 613 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26520935834 -1817.26520936 1 1.811341978323e+03 -8.606799611438e+03 2.812962603682e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. PT1037.200S Fri Sep 17 09:39:08 2021 GINC-BELVIS12 PAULAPLA 17-Sep-2021 0 Wavefunction propiconazole_RS CONF218 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2652094 RMSD=3.013e-09 Dipole=1.2719715,-0.4823865,2.0499842 Quadrupole=-14.1522349,6.8019743,7.3502606,9.0426105,-0.9864731,-1.1471821 PG=C01 [X(C15H17Cl2N3O2)] 0 1.2418374228 -0.5795195357 -2.3888703782 0 5.8091090155 -0.1466353732 0.4274234223 0 -0.9140185507 -0.76494606 -0.243280194 0 -0.7639102457 0.5190976423 1.5912467877 0 -2.1109684746 1.7736527506 -0.6445906982 0 -2.7704327789 1.3938349817 -1.7750562179 0 -4.2336745368 2.1059042112 -0.2048805266 0 -0.2673625201 0.3776493354 0.2714928159 0 -1.1047724644 -1.6992510882 0.8506852353 0 -0.9634149416 -0.8111049285 2.1077490248 0 -2.4410343583 -2.4103949061 0.6871862386 0 -0.6714059817 1.6332652993 -0.5143809173 0 1.2659171927 0.2270571448 0.2694467428 0 -3.6606730142 -1.4889845695 0.5942025029 0 2.005113587 -0.1912962055 -0.8447375163 0 1.982806259 0.5458811062 1.4269101027 0 -4.9705077904 -2.2751244257 0.5137802854 0 3.3921583031 -0.3101119564 -0.8071976262 0 3.3673069578 0.4388993428 1.4967655812 0 -2.9996676744 2.18079736 0.2775380092 0 4.0550150996 0.0050324304 0.3715100042 0 -4.0342561214 1.6127234413 -1.4591040204 0 -0.2909558488 -2.4293327233 0.8218308545 0 -1.8569618889 -0.7920664973 2.7296532075 0 -0.1034673525 -1.1111984096 2.711166276 0 -2.5476741719 -3.0908752685 1.5405327947 0 -2.3887706692 -3.0405413814 -0.20772339 0 -0.2488921519 1.6128346272 -1.5149983814 0 -0.2770134577 2.4998931342 0.0153875691 0 -3.5632713057 -0.8517376652 -0.2876371126 0 -3.6914594418 -0.8177701452 1.4588465461 0 1.4373808527 0.8828334023 2.2979218171 0 -5.1151680846 -2.895289806 1.4045879021 0 -5.8303447331 -1.603986335 0.4295627197 0 -4.9781715471 -2.9383754916 -0.3576183521 0 3.9387146106 -0.6395825583 -1.6801840988 0 3.8942780672 0.6878327142 2.4083572196 0 -2.7092268452 2.5297497269 1.2547146953 0 -4.8351941089 1.4180847656 -2.1549893998 Gaussian 16 17-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF21 #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 propiconazole_RS CONF218 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 38 39 35 35 16 16 14 14 14 12 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 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 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 0 2 2 2 0 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 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 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 624 A 602 A 602 962 624 89 89 2165.2722995744 39 39 39 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 -0.0488859465 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383203 0.000000 3.047237 6.784733 0.000000 4.590350 6.708373 2.244279 0.000000 4.452105 8.219754 2.835176 2.896108 0.000000 4.513226 8.990690 3.233102 4.015382 1.362757 0.000000 6.477850 10.311704 4.389006 4.217024 2.193084 2.261321 0.000000 3.204901 6.101040 1.410205 1.417151 2.487351 3.389153 4.352635 0.000000 4.153926 7.098699 1.451232 2.363406 3.912715 4.385901 5.038199 2.313057 0.000000 5.013617 7.009429 2.352001 1.440838 3.946293 4.816975 4.954977 2.295531 1.545637 0.000000 5.135930 8.559027 2.430030 3.494567 4.403275 4.543491 4.940273 3.559612 1.522515 2.599824 0.000000 3.474281 6.786171 2.425649 2.384029 1.452241 2.460192 3.606790 1.535389 3.627241 3.596635 4.574553 0.000000 2.778092 4.561271 2.449302 2.439804 3.825020 4.672631 5.831000 1.540659 3.109449 3.070351 4.568605 2.518934 0.000000 5.810375 9.565902 2.961371 3.663021 3.818507 3.836217 3.726941 3.886260 2.577329 3.166314 1.531392 4.462412 5.227003 0.000000 1.765688 4.011330 3.035154 3.755818 4.565437 5.117028 6.678999 2.594960 3.849646 4.232434 5.199944 3.256059 1.401013 5.987961 0.000000 4.046695 4.014866 3.591573 2.751759 4.749477 5.793522 6.613701 2.535064 3.860803 3.314389 5.371883 3.463504 1.398320 6.056644 2.388370 0.000000 7.063547 10.988087 4.394188 5.163727 5.090323 4.851841 4.500312 5.405135 3.922887 4.554216 2.539016 5.900415 6.724106 1.529755 7.405890 7.559131 0.000000 2.682937 2.718945 4.366696 4.869603 5.886673 6.466662 8.022048 3.876684 4.990057 5.264877 6.377343 4.513869 2.443075 7.286707 1.392630 2.776731 8.691400 0.000000 4.544553 2.729238 4.775641 4.133076 6.031457 7.020582 7.965515 3.836127 4.998860 4.548732 6.520025 4.667164 2.442750 7.343287 2.781250 1.390384 8.823341 2.422784 0.000000 5.720092 9.112297 3.646723 3.079884 1.343828 2.210204 1.327068 3.273663 4.355904 4.055549 4.643159 2.519470 4.691735 3.742259 5.651032 5.368338 4.878039 6.945266 6.712607 0.000000 3.984391 1.761526 5.065780 4.997406 6.494600 7.288570 8.570196 4.339562 5.455053 5.372639 6.937766 5.076909 2.799782 7.862158 2.391631 2.387559 9.310178 1.388541 1.388302 7.383179 0.000000 5.788571 10.175764 4.106997 4.603892 2.094843 1.320980 1.362377 4.325490 4.988605 5.294096 4.830155 3.493091 5.744545 3.738479 6.332923 6.758126 4.459170 7.698955 8.055940 2.099764 8.448203 0.000000 4.009971 6.525110 2.071920 3.083655 4.809150 5.244830 6.096519 2.860520 1.093686 2.173580 2.154374 4.293589 3.128161 3.505861 3.613612 3.793153 4.692215 4.550842 4.697359 5.374632 5.001638 5.962649 0.000000 5.987238 8.030286 3.119008 2.051800 4.246523 5.089696 4.760093 3.152398 2.217948 1.088831 2.670543 4.220371 4.104096 2.880836 5.296491 4.269785 4.099234 6.347823 5.507111 4.019523 6.414646 5.298048 2.961892 0.000000 5.301217 6.411273 3.083121 2.085251 4.859376 5.789135 5.992636 2.862785 2.193127 1.092556 3.353897 4.273031 3.102924 4.156678 4.235184 2.957662 5.465465 5.023945 3.990469 5.014754 4.900300 6.345235 2.311324 1.782394 0.000000 6.008953 8.929915 3.355707 4.026946 5.350618 5.581700 5.735467 4.340616 2.120017 2.833543 1.096643 5.482751 5.212275 2.168032 5.901267 5.810694 2.754958 6.966067 6.888267 5.439668 7.385578 5.773352 2.459054 2.678733 3.356136 0.000000 4.898504 8.716842 2.711917 4.306680 4.841951 4.718675 5.467136 4.051425 2.137274 3.516168 1.095755 4.988772 4.925610 2.160590 5.275434 5.886012 2.787794 6.421351 6.938604 5.279304 7.150763 5.091802 2.415447 3.737197 4.179102 1.756184 0.000000 2.791477 6.600615 2.777319 3.333206 2.061747 2.544358 4.223508 2.171998 4.159195 4.417049 5.083452 1.086357 2.720160 5.070529 2.963896 3.843656 6.444053 4.178032 4.850334 3.332047 4.966645 3.785777 4.669224 5.136780 5.030107 6.061811 5.286015 0.000000 4.191676 6.649419 3.336444 2.577586 2.079997 3.262851 3.982325 2.137663 4.360702 3.976409 5.407886 1.089607 2.758798 5.262635 3.631862 3.304140 6.714021 4.694209 4.441086 2.753796 5.011749 4.132562 4.994779 4.549777 4.509692 6.224039 5.933440 1.769108 0.000000 5.251510 9.426027 2.651045 3.639480 3.021469 2.807776 3.033799 3.561886 2.838710 3.535361 2.153859 3.819625 4.979478 1.092342 5.635020 5.970928 2.156065 6.995806 7.272053 3.135816 7.694597 2.769067 3.798391 3.466856 4.585890 3.063883 2.485297 4.308787 4.703695 0.000000 6.260919 9.579930 3.257945 3.221070 3.692949 4.024626 3.407324 3.816186 2.799610 2.804166 2.166905 4.361413 5.204029 1.095028 6.176562 5.835911 2.157081 7.454550 7.169856 3.296282 7.865569 3.813036 3.816588 2.231814 3.811573 2.545962 3.068414 5.157796 4.974827 1.751511 0.000000 4.913526 4.865242 3.834314 2.340379 4.694968 5.878432 6.318290 2.695881 3.901820 2.944387 5.336846 3.594326 2.138727 5.875230 3.369330 1.081521 7.363212 3.858243 2.136245 5.045202 3.366542 6.677334 4.017018 3.720803 2.553654 5.678438 6.025825 4.232585 3.280852 5.890702 5.468190 0.000000 7.756587 11.307068 4.990340 5.534106 5.918055 5.831339 5.327228 5.957957 4.221444 4.698438 2.810833 6.628520 7.194154 2.179444 7.941628 7.888181 1.095021 9.162409 9.114697 5.613577 9.673230 5.448971 4.881572 4.098201 5.477890 2.578519 3.170787 7.247607 7.378727 3.073779 2.519123 7.616309 0.000000 7.681722 11.730335 5.032591 5.614780 5.137705 4.817711 4.088418 5.907507 4.745256 5.208836 3.493435 6.163236 7.330436 2.178946 8.063122 8.164678 1.094001 9.394586 9.482041 4.728682 10.015620 4.140075 5.614259 4.662339 6.184309 3.771077 3.783419 6.729180 6.917576 2.493968 2.500478 7.905370 1.769072 0.000000 6.955480 11.170297 4.610229 5.788972 5.523261 5.064710 5.101212 5.795129 4.242481 5.169293 2.794181 6.282731 7.028643 2.177728 7.519973 7.986226 1.095124 8.784777 9.191939 5.524838 9.528575 4.776688 4.860063 4.886700 6.043075 3.087645 2.595747 6.664767 7.198249 2.522082 3.074433 7.925455 1.768048 1.768176 0.000000 2.789084 2.860661 5.062552 5.844611 6.595061 7.011166 8.746551 4.747093 5.741512 6.197478 7.031459 5.270498 3.419937 7.977782 2.153542 3.858100 9.320017 1.081379 3.403328 7.741341 2.153718 8.287944 5.230047 7.284215 5.987121 7.645593 6.926024 4.757806 5.523010 7.633085 8.252564 4.939610 9.827351 10.040699 9.302929 0.000000 5.626279 2.878717 5.679918 4.732321 6.823671 7.900491 8.654684 4.688460 5.754565 5.092579 7.259313 5.502882 3.419873 8.068889 3.863216 2.153396 9.536926 3.404087 1.081973 7.368570 2.154251 8.869855 5.454353 5.947276 4.394334 7.518677 7.760242 5.780502 5.139021 8.077977 7.791779 2.467097 9.747638 10.185104 9.975990 4.298858 0.000000 6.209201 8.967134 4.040023 2.817842 2.130013 3.236288 2.152674 3.400142 4.541141 3.864820 4.979864 2.843606 4.698395 4.182314 5.834106 5.097113 5.361827 7.038693 6.430747 1.077496 7.273872 3.156177 5.534250 3.733130 4.708263 5.630206 5.767977 3.816450 2.729924 3.813489 3.494616 4.582027 5.936503 5.245000 6.135806 7.928015 6.951966 0.000000 6.401206 11.064285 4.878101 5.605160 3.135146 2.099566 2.153566 5.275927 5.715585 6.175022 5.335468 4.480517 6.672331 4.169965 7.148194 7.750863 4.558556 8.514255 9.031896 3.141350 9.349638 1.078723 6.656890 6.133055 7.243341 6.262615 5.445749 4.634834 5.163125 3.202637 4.400794 7.711038 5.599480 4.099164 4.714842 9.024462 9.877301 4.169127 0.000000 C15H17Cl2N3O2 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 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4716763 0.1342811 0.1277265 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= 602 RedAO= T EigKep= 2.39D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.18D-07 NBFU= 599 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= 613 613 613 613 613 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26520935835 -1817.26520936 1 1.811341978323e+03 -8.606799611438e+03 2.812962603682e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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 5.0202 246.97 0.0029 0.000 88 90 0.42160 88 91 -0.11578 89 90 0.17721 89 91 0.51581 -1817.08071996 2 Singlet-A 5.4938 225.68 0.1747 0.000 88 90 -0.15041 88 91 -0.27553 89 90 0.60708 89 91 -0.15270 3 Singlet-A 5.6545 219.27 0.0055 0.000 86 90 -0.42729 87 90 0.52933 88 90 0.13570 4 Singlet-A 5.7802 214.50 0.0052 0.000 89 92 0.47103 89 93 0.50182 5 Singlet-A 5.8056 213.56 0.0188 0.000 85 91 -0.10829 86 91 -0.40478 87 91 0.51158 88 91 0.21585 6 Singlet-A 5.8821 210.78 0.0260 0.000 85 90 0.61418 86 90 0.18262 87 90 0.20342 88 90 0.12152 89 91 -0.10159 7 Singlet-A 5.9415 208.67 0.2031 0.000 85 90 -0.14128 86 90 0.40835 87 90 0.38733 88 90 -0.24527 88 91 0.17341 89 91 0.20607 8 Singlet-A 6.0163 206.08 0.0774 0.000 85 91 0.49207 88 90 0.19705 88 91 0.30798 88 92 -0.16188 88 93 -0.13410 89 90 0.12983 89 91 -0.17080 9 Singlet-A 6.0367 205.38 0.0032 0.000 85 91 0.32061 86 91 0.20140 87 91 0.25714 88 92 0.34743 88 93 0.36951 10 Singlet-A 6.0439 205.14 0.0543 0.000 85 91 0.11789 86 90 -0.11284 86 91 0.30001 87 91 0.33780 88 90 -0.17426 88 91 -0.15017 88 92 -0.24732 88 93 -0.30392 89 91 0.17773 PT52761.600S Fri Sep 17 10:15:56 2021 GINC-BELVIS12 PAULAPLA 17-Sep-2021 0 Electronic spectrum propiconazole_RS CONF218 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2652094 RMSD=2.869e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 1.2418374228 -0.5795195357 -2.3888703782 0 5.8091090155 -0.1466353732 0.4274234223 0 -0.9140185507 -0.76494606 -0.243280194 0 -0.7639102457 0.5190976423 1.5912467877 0 -2.1109684746 1.7736527506 -0.6445906982 0 -2.7704327789 1.3938349817 -1.7750562179 0 -4.2336745368 2.1059042112 -0.2048805266 0 -0.2673625201 0.3776493354 0.2714928159 0 -1.1047724644 -1.6992510882 0.8506852353 0 -0.9634149416 -0.8111049285 2.1077490248 0 -2.4410343583 -2.4103949061 0.6871862386 0 -0.6714059817 1.6332652993 -0.5143809173 0 1.2659171927 0.2270571448 0.2694467428 0 -3.6606730142 -1.4889845695 0.5942025029 0 2.005113587 -0.1912962055 -0.8447375163 0 1.982806259 0.5458811062 1.4269101027 0 -4.9705077904 -2.2751244257 0.5137802854 0 3.3921583031 -0.3101119564 -0.8071976262 0 3.3673069578 0.4388993428 1.4967655812 0 -2.9996676744 2.18079736 0.2775380092 0 4.0550150996 0.0050324304 0.3715100042 0 -4.0342561214 1.6127234413 -1.4591040204 0 -0.2909558488 -2.4293327233 0.8218308545 0 -1.8569618889 -0.7920664973 2.7296532075 0 -0.1034673525 -1.1111984096 2.711166276 0 -2.5476741719 -3.0908752685 1.5405327947 0 -2.3887706692 -3.0405413814 -0.20772339 0 -0.2488921519 1.6128346272 -1.5149983814 0 -0.2770134577 2.4998931342 0.0153875691 0 -3.5632713057 -0.8517376652 -0.2876371126 0 -3.6914594418 -0.8177701452 1.4588465461 0 1.4373808527 0.8828334023 2.2979218171 0 -5.1151680846 -2.895289806 1.4045879021 0 -5.8303447331 -1.603986335 0.4295627197 0 -4.9781715471 -2.9383754916 -0.3576183521 0 3.9387146106 -0.6395825583 -1.6801840988 0 3.8942780672 0.6878327142 2.4083572196 0 -2.7092268452 2.5297497269 1.2547146953 0 -4.8351941089 1.4180847656 -2.1549893998 Gaussian 16 17-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF21 #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 propiconazole_RS CONF218 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 38 39 35 35 16 16 14 14 14 12 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 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 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 0 2 2 2 0 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 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 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 1159 A 1027 A 1027 1497 1159 89 89 2165.2722995744 39 39 39 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 -0.0488859465 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383203 0.000000 3.047237 6.784733 0.000000 4.590350 6.708373 2.244279 0.000000 4.452105 8.219754 2.835176 2.896108 0.000000 4.513226 8.990690 3.233102 4.015382 1.362757 0.000000 6.477850 10.311704 4.389006 4.217024 2.193084 2.261321 0.000000 3.204901 6.101040 1.410205 1.417151 2.487351 3.389153 4.352635 0.000000 4.153926 7.098699 1.451232 2.363406 3.912715 4.385901 5.038199 2.313057 0.000000 5.013617 7.009429 2.352001 1.440838 3.946293 4.816975 4.954977 2.295531 1.545637 0.000000 5.135930 8.559027 2.430030 3.494567 4.403275 4.543491 4.940273 3.559612 1.522515 2.599824 0.000000 3.474281 6.786171 2.425649 2.384029 1.452241 2.460192 3.606790 1.535389 3.627241 3.596635 4.574553 0.000000 2.778092 4.561271 2.449302 2.439804 3.825020 4.672631 5.831000 1.540659 3.109449 3.070351 4.568605 2.518934 0.000000 5.810375 9.565902 2.961371 3.663021 3.818507 3.836217 3.726941 3.886260 2.577329 3.166314 1.531392 4.462412 5.227003 0.000000 1.765688 4.011330 3.035154 3.755818 4.565437 5.117028 6.678999 2.594960 3.849646 4.232434 5.199944 3.256059 1.401013 5.987961 0.000000 4.046695 4.014866 3.591573 2.751759 4.749477 5.793522 6.613701 2.535064 3.860803 3.314389 5.371883 3.463504 1.398320 6.056644 2.388370 0.000000 7.063547 10.988087 4.394188 5.163727 5.090323 4.851841 4.500312 5.405135 3.922887 4.554216 2.539016 5.900415 6.724106 1.529755 7.405890 7.559131 0.000000 2.682937 2.718945 4.366696 4.869603 5.886673 6.466662 8.022048 3.876684 4.990057 5.264877 6.377343 4.513869 2.443075 7.286707 1.392630 2.776731 8.691400 0.000000 4.544553 2.729238 4.775641 4.133076 6.031457 7.020582 7.965515 3.836127 4.998860 4.548732 6.520025 4.667164 2.442750 7.343287 2.781250 1.390384 8.823341 2.422784 0.000000 5.720092 9.112297 3.646723 3.079884 1.343828 2.210204 1.327068 3.273663 4.355904 4.055549 4.643159 2.519470 4.691735 3.742259 5.651032 5.368338 4.878039 6.945266 6.712607 0.000000 3.984391 1.761526 5.065780 4.997406 6.494600 7.288570 8.570196 4.339562 5.455053 5.372639 6.937766 5.076909 2.799782 7.862158 2.391631 2.387559 9.310178 1.388541 1.388302 7.383179 0.000000 5.788571 10.175764 4.106997 4.603892 2.094843 1.320980 1.362377 4.325490 4.988605 5.294096 4.830155 3.493091 5.744545 3.738479 6.332923 6.758126 4.459170 7.698955 8.055940 2.099764 8.448203 0.000000 4.009971 6.525110 2.071920 3.083655 4.809150 5.244830 6.096519 2.860520 1.093686 2.173580 2.154374 4.293589 3.128161 3.505861 3.613612 3.793153 4.692215 4.550842 4.697359 5.374632 5.001638 5.962649 0.000000 5.987238 8.030286 3.119008 2.051800 4.246523 5.089696 4.760093 3.152398 2.217948 1.088831 2.670543 4.220371 4.104096 2.880836 5.296491 4.269785 4.099234 6.347823 5.507111 4.019523 6.414646 5.298048 2.961892 0.000000 5.301217 6.411273 3.083121 2.085251 4.859376 5.789135 5.992636 2.862785 2.193127 1.092556 3.353897 4.273031 3.102924 4.156678 4.235184 2.957662 5.465465 5.023945 3.990469 5.014754 4.900300 6.345235 2.311324 1.782394 0.000000 6.008953 8.929915 3.355707 4.026946 5.350618 5.581700 5.735467 4.340616 2.120017 2.833543 1.096643 5.482751 5.212275 2.168032 5.901267 5.810694 2.754958 6.966067 6.888267 5.439668 7.385578 5.773352 2.459054 2.678733 3.356136 0.000000 4.898504 8.716842 2.711917 4.306680 4.841951 4.718675 5.467136 4.051425 2.137274 3.516168 1.095755 4.988772 4.925610 2.160590 5.275434 5.886012 2.787794 6.421351 6.938604 5.279304 7.150763 5.091802 2.415447 3.737197 4.179102 1.756184 0.000000 2.791477 6.600615 2.777319 3.333206 2.061747 2.544358 4.223508 2.171998 4.159195 4.417049 5.083452 1.086357 2.720160 5.070529 2.963896 3.843656 6.444053 4.178032 4.850334 3.332047 4.966645 3.785777 4.669224 5.136780 5.030107 6.061811 5.286015 0.000000 4.191676 6.649419 3.336444 2.577586 2.079997 3.262851 3.982325 2.137663 4.360702 3.976409 5.407886 1.089607 2.758798 5.262635 3.631862 3.304140 6.714021 4.694209 4.441086 2.753796 5.011749 4.132562 4.994779 4.549777 4.509692 6.224039 5.933440 1.769108 0.000000 5.251510 9.426027 2.651045 3.639480 3.021469 2.807776 3.033799 3.561886 2.838710 3.535361 2.153859 3.819625 4.979478 1.092342 5.635020 5.970928 2.156065 6.995806 7.272053 3.135816 7.694597 2.769067 3.798391 3.466856 4.585890 3.063883 2.485297 4.308787 4.703695 0.000000 6.260919 9.579930 3.257945 3.221070 3.692949 4.024626 3.407324 3.816186 2.799610 2.804166 2.166905 4.361413 5.204029 1.095028 6.176562 5.835911 2.157081 7.454550 7.169856 3.296282 7.865569 3.813036 3.816588 2.231814 3.811573 2.545962 3.068414 5.157796 4.974827 1.751511 0.000000 4.913526 4.865242 3.834314 2.340379 4.694968 5.878432 6.318290 2.695881 3.901820 2.944387 5.336846 3.594326 2.138727 5.875230 3.369330 1.081521 7.363212 3.858243 2.136245 5.045202 3.366542 6.677334 4.017018 3.720803 2.553654 5.678438 6.025825 4.232585 3.280852 5.890702 5.468190 0.000000 7.756587 11.307068 4.990340 5.534106 5.918055 5.831339 5.327228 5.957957 4.221444 4.698438 2.810833 6.628520 7.194154 2.179444 7.941628 7.888181 1.095021 9.162409 9.114697 5.613577 9.673230 5.448971 4.881572 4.098201 5.477890 2.578519 3.170787 7.247607 7.378727 3.073779 2.519123 7.616309 0.000000 7.681722 11.730335 5.032591 5.614780 5.137705 4.817711 4.088418 5.907507 4.745256 5.208836 3.493435 6.163236 7.330436 2.178946 8.063122 8.164678 1.094001 9.394586 9.482041 4.728682 10.015620 4.140075 5.614259 4.662339 6.184309 3.771077 3.783419 6.729180 6.917576 2.493968 2.500478 7.905370 1.769072 0.000000 6.955480 11.170297 4.610229 5.788972 5.523261 5.064710 5.101212 5.795129 4.242481 5.169293 2.794181 6.282731 7.028643 2.177728 7.519973 7.986226 1.095124 8.784777 9.191939 5.524838 9.528575 4.776688 4.860063 4.886700 6.043075 3.087645 2.595747 6.664767 7.198249 2.522082 3.074433 7.925455 1.768048 1.768176 0.000000 2.789084 2.860661 5.062552 5.844611 6.595061 7.011166 8.746551 4.747093 5.741512 6.197478 7.031459 5.270498 3.419937 7.977782 2.153542 3.858100 9.320017 1.081379 3.403328 7.741341 2.153718 8.287944 5.230047 7.284215 5.987121 7.645593 6.926024 4.757806 5.523010 7.633085 8.252564 4.939610 9.827351 10.040699 9.302929 0.000000 5.626279 2.878717 5.679918 4.732321 6.823671 7.900491 8.654684 4.688460 5.754565 5.092579 7.259313 5.502882 3.419873 8.068889 3.863216 2.153396 9.536926 3.404087 1.081973 7.368570 2.154251 8.869855 5.454353 5.947276 4.394334 7.518677 7.760242 5.780502 5.139021 8.077977 7.791779 2.467097 9.747638 10.185104 9.975990 4.298858 0.000000 6.209201 8.967134 4.040023 2.817842 2.130013 3.236288 2.152674 3.400142 4.541141 3.864820 4.979864 2.843606 4.698395 4.182314 5.834106 5.097113 5.361827 7.038693 6.430747 1.077496 7.273872 3.156177 5.534250 3.733130 4.708263 5.630206 5.767977 3.816450 2.729924 3.813489 3.494616 4.582027 5.936503 5.245000 6.135806 7.928015 6.951966 0.000000 6.401206 11.064285 4.878101 5.605160 3.135146 2.099566 2.153566 5.275927 5.715585 6.175022 5.335468 4.480517 6.672331 4.169965 7.148194 7.750863 4.558556 8.514255 9.031896 3.141350 9.349638 1.078723 6.656890 6.133055 7.243341 6.262615 5.445749 4.634834 5.163125 3.202637 4.400794 7.711038 5.599480 4.099164 4.714842 9.024462 9.877301 4.169127 0.000000 C15H17Cl2N3O2 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 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4716763 0.1342811 0.1277265 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= 1027 RedAO= T EigKep= 1.05D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.68D-07 NBFU= 1024 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= 1129 1129 1129 1129 1129 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26973807203 -1817.33514544102 -0.065407368986 -1817.33508459361 0.000060847410 -1817.33560007961 -0.000515485997 -1817.33563263866 -0.000032559055 -1817.33563652257 -0.000003883907 -1817.33563693940 -0.000000416828 -1817.33563696941 -0.000000030012 -1817.33563697415 -0.000000004738 -1817.33563697434 -0.000000000188 -1817.33563697444 -0.000000000106 -1817.33563697443 0.000000000014 -1817.33563697 12 1.811026297285e+03 -8.606902430926e+03 2.813310676592e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244007872 LenY= 4242663432 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. PT41106.300S Fri Sep 17 10:44:35 2021 GINC-BELVIS12 PAULAPLA 17-Sep-2021 0 Single Point propiconazole_RS CONF218 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.335637 RMSD=5.941e-09 Dipole=1.2392983,-0.4492447,2.0118927 Quadrupole=-14.2395524,6.9267833,7.3127691,8.865812,-0.9748793,-1.0153576 PG=C01 [X(C15H17Cl2N3O2)] 0 1.2418374228 -0.5795195357 -2.3888703782 0 5.8091090155 -0.1466353732 0.4274234223 0 -0.9140185507 -0.76494606 -0.243280194 0 -0.7639102457 0.5190976423 1.5912467877 0 -2.1109684746 1.7736527506 -0.6445906982 0 -2.7704327789 1.3938349817 -1.7750562179 0 -4.2336745368 2.1059042112 -0.2048805266 0 -0.2673625201 0.3776493354 0.2714928159 0 -1.1047724644 -1.6992510882 0.8506852353 0 -0.9634149416 -0.8111049285 2.1077490248 0 -2.4410343583 -2.4103949061 0.6871862386 0 -0.6714059817 1.6332652993 -0.5143809173 0 1.2659171927 0.2270571448 0.2694467428 0 -3.6606730142 -1.4889845695 0.5942025029 0 2.005113587 -0.1912962055 -0.8447375163 0 1.982806259 0.5458811062 1.4269101027 0 -4.9705077904 -2.2751244257 0.5137802854 0 3.3921583031 -0.3101119564 -0.8071976262 0 3.3673069578 0.4388993428 1.4967655812 0 -2.9996676744 2.18079736 0.2775380092 0 4.0550150996 0.0050324304 0.3715100042 0 -4.0342561214 1.6127234413 -1.4591040204 0 -0.2909558488 -2.4293327233 0.8218308545 0 -1.8569618889 -0.7920664973 2.7296532075 0 -0.1034673525 -1.1111984096 2.711166276 0 -2.5476741719 -3.0908752685 1.5405327947 0 -2.3887706692 -3.0405413814 -0.20772339 0 -0.2488921519 1.6128346272 -1.5149983814 0 -0.2770134577 2.4998931342 0.0153875691 0 -3.5632713057 -0.8517376652 -0.2876371126 0 -3.6914594418 -0.8177701452 1.4588465461 0 1.4373808527 0.8828334023 2.2979218171 0 -5.1151680846 -2.895289806 1.4045879021 0 -5.8303447331 -1.603986335 0.4295627197 0 -4.9781715471 -2.9383754916 -0.3576183521 0 3.9387146106 -0.6395825583 -1.6801840988 0 3.8942780672 0.6878327142 2.4083572196 0 -2.7092268452 2.5297497269 1.2547146953 0 -4.8351941089 1.4180847656 -2.1549893998