Gaussian 16 GINC-DEPAZ22 PAULAPLA Optimization penconazole CONF37 octanol EM64L-G16RevC.01 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 74 74 502 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C13H15Cl2N3)] C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 269.06519999999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6505,.2058,2.5835;3.9409,3.3082,-.2577;-1.3683,-2.8046,-.8405;-1.4503,-3.5076,.2894;-3.0506,-4.1414,-1.1418;-.7207,-.5298,-.1351;-2.0023,.1691,-.6007;-.3846,-1.7566,-.9931;.4557,.4158,-.1294;-2.4164,1.3373,.285;1.1289,.8055,1.026;.9119,.9609,-1.3295;-3.7125,1.9821,-.1817;2.1986,1.69,1.001;1.976,1.8424,-1.3915;-2.3281,-3.1886,-1.6835;2.6119,2.2014,-.2148;-2.4703,-4.2961,.0628;-.887,-.8927,.8809;-1.8827,.5123,-1.6342;-2.8169,-.5613,-.6155;.5861,-2.1653,-.7128;-.3429,-1.503,-2.0527;-2.5314,.987,1.3148;-1.6254,2.092,.3044;.4184,.6965,-2.2563;-4.0011,2.8086,.469;-4.5365,1.2659,-.1868;-3.6168,2.3805,-1.1937;2.6955,1.9738,1.918;2.2972,2.2417,-2.3432;-2.4541,-2.7557,-2.6632;-2.8046,-5.0141,.7954; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2589401/Gau-22602.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2589401/" chk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF37/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization penconazole CONF37 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7362 1.73 1.3333 1.4455 1.3339 1.3091 1.3127 1.3459 1.5323 1.5344 1.5093 1.0916 1.5234 1.0956 1.0942 1.0899 1.0903 1.3929 1.3948 1.5209 1.0939 1.0935 1.3883 1.3832 1.0828 1.0908 1.0917 1.0919 1.3823 1.0809 1.3849 1.0809 1.0785 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 120.9056 109.8484 129.1748 102.6378 102.4411 112.2074 111.5508 107.877 109.4088 106.7402 108.8799 113.6089 109.7667 108.8078 109.7485 108.5075 106.1164 111.8156 107.8815 107.29 110.5533 111.4639 107.6469 123.7159 119.7686 116.5116 112.2297 109.2893 110.0562 109.5756 109.2279 106.2853 120.9559 116.6523 122.39 122.629 119.4734 117.8965 111.3207 111.504 111.3715 107.4656 107.4325 107.5322 118.8174 120.4115 120.771 118.7123 120.2277 121.0597 110.1336 122.8634 127.0022 119.224 119.8363 120.9395 114.9386 121.6485 123.4121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 177.4282 0.2283 -71.196 50.5734 166.2976 105.4059 -132.8247 -17.1005 -0.2576 -179.9455 -177.1581 3.154 -0.1324 179.5651 0.1617 179.8334 -0.0151 -179.7066 176.1923 -60.5151 55.2066 -60.6368 62.6559 178.3776 58.8974 -177.81 -62.0883 -66.1964 173.5847 53.8948 169.4361 49.2173 -70.4727 51.7752 -68.4437 171.8664 114.8274 -64.4294 -120.4224 60.3208 -4.1114 176.6317 -178.3395 -56.5689 59.7938 58.358 -179.8715 -63.5088 -57.1855 64.585 -179.0523 0.2995 -179.2139 179.5786 0.0652 179.3803 -0.2247 0.0711 -179.5339 179.3372 59.333 -60.7904 57.7303 -62.2739 177.6027 -58.3248 -178.329 61.5476 -179.6218 0.2185 -0.0887 179.7516 -0.1788 -179.988 179.4321 -0.3771 179.8237 -0.0236 -0.016 -179.8633 -179.6937 0.1526 0.1138 179.9602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 520 A 502 A 802 520 1518.8846553245 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 502 RedAO= T EigKep= 2.46D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.42D-07 NBFU= 499 Berny optimization. local minimum Step number 9 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00333 0.00413 0.00489 0.00512 0.00719 0.01548 0.01712 0.02189 0.02215 0.02252 0.02257 0.02274 0.02297 0.02304 0.02316 0.02637 0.02655 0.03466 0.03625 0.03697 0.04074 0.04611 0.04851 0.04915 0.05296 0.05443 0.05558 0.05584 0.05884 0.06417 0.08370 0.08556 0.09563 0.12203 0.12272 0.12801 0.15699 0.15938 0.15996 0.16000 0.16001 0.16004 0.16044 0.16073 0.16257 0.18378 0.20019 0.21867 0.22059 0.22471 0.22798 0.23286 0.24585 0.24741 0.24948 0.25023 0.26490 0.27630 0.28235 0.29390 0.30119 0.30430 0.30824 0.32220 0.33438 0.34192 0.34359 0.34422 0.34455 0.34605 0.34662 0.34756 0.34835 0.35016 0.35202 0.35725 0.35887 0.35959 0.36173 0.36196 0.38802 0.43262 0.44734 0.47071 0.47957 0.48418 0.49419 0.51876 0.52791 0.57187 0.59727 0.65051 -1.53599165e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.34354 3.33226 2.56588 2.75752 2.53901 2.49952 2.50761 2.57050 2.91129 2.91676 2.87057 2.06017 2.89430 2.07256 2.06974 2.06231 2.06169 2.64487 2.65034 2.89049 2.07205 2.07060 2.63479 2.62530 2.04813 2.06805 2.06989 2.07018 2.62149 2.04388 2.62718 2.04563 2.03894 2.03992 2.11689 1.91175 2.25317 1.79432 1.79444 1.95932 1.96103 1.87887 1.90050 1.86158 1.89895 1.97937 1.91587 1.89024 1.91626 1.89944 1.85850 1.95583 1.88339 1.86315 1.92543 1.94094 1.89239 2.16264 2.09028 2.03025 1.96262 1.90295 1.91360 1.91402 1.91122 1.85638 2.11406 2.02795 2.14118 2.14136 2.07573 2.06609 1.94299 1.94031 1.93913 1.88001 1.87957 1.87896 2.06694 2.10531 2.11094 2.06843 2.10739 2.10736 1.92450 2.14371 2.21498 2.07740 2.08758 2.11820 1.99975 2.12717 2.15626 3.09574 0.00550 -1.16625 0.95696 2.98801 1.91298 -2.24700 -0.21595 -0.00607 3.13641 -3.09112 0.05136 -0.00329 3.13459 0.00376 -3.13878 -0.00019 -3.13800 3.07023 -1.06250 0.95999 -1.06381 1.08664 3.10914 1.02666 -3.10607 -1.08357 -1.05141 3.13286 1.03243 3.04898 0.95007 -1.15037 1.00246 -1.09645 3.08630 2.08402 -1.05149 -2.01737 1.13031 0.00526 -3.13025 -3.11164 -0.98496 1.04091 1.02130 -3.13520 -1.10933 -1.00660 1.12009 -3.13724 0.00829 -3.13073 -3.13920 0.00496 3.13301 -0.00310 -0.00295 -3.13906 3.13855 1.04241 -1.04983 1.01817 -1.07798 3.11298 -1.01265 -3.10880 1.08215 3.14105 -0.00157 -0.00299 3.13757 -0.00096 -3.14004 3.13518 -0.00390 3.14124 -0.00124 0.00068 3.14139 -3.13934 0.00314 -0.00026 -3.14096 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00004 -0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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0.00013 0.00013 0.00012 0.00014 0.00010 0.00009 0.00010 0.00002 0.00007 -0.00000 0.00004 -0.00001 -0.00006 -0.00002 -0.00007 0.00003 0.00004 -0.00001 -0.00000 -0.00002 -0.00003 0.00003 0.00002 3.34356 3.33230 2.56588 2.75756 2.53903 2.49956 2.50760 2.57052 2.91131 2.91673 2.87053 2.06017 2.89429 2.07255 2.06972 2.06231 2.06168 2.64486 2.65032 2.89049 2.07204 2.07060 2.63476 2.62529 2.04814 2.06804 2.06989 2.07018 2.62148 2.04388 2.62717 2.04562 2.03893 2.03991 2.11689 1.91178 2.25315 1.79429 1.79445 1.95933 1.96099 1.87892 1.90049 1.86157 1.89895 1.97934 1.91583 1.89023 1.91623 1.89949 1.85857 1.95578 1.88340 1.86311 1.92538 1.94103 1.89246 2.16260 2.09032 2.03026 1.96260 1.90295 1.91358 1.91403 1.91124 1.85640 2.11404 2.02796 2.14117 2.14136 2.07569 2.06612 1.94298 1.94030 1.93912 1.88003 1.87959 1.87896 2.06693 2.10532 2.11094 2.06841 2.10741 2.10736 1.92448 2.14371 2.21500 2.07737 2.08759 2.11822 1.99976 2.12716 2.15626 3.09595 0.00560 -1.16584 0.95726 2.98837 1.91351 -2.24657 -0.21546 -0.00649 3.13637 -3.09166 0.05120 -0.00305 3.13447 0.00428 -3.13865 -0.00067 -3.13811 3.07038 -1.06243 0.96012 -1.06369 1.08669 3.10923 1.02679 -3.10601 -1.08347 -1.05147 3.13287 1.03233 3.04897 0.95013 -1.15042 1.00246 -1.09638 3.08626 2.08379 -1.05169 -2.01762 1.13008 0.00499 -3.13049 -3.11169 -0.98501 1.04087 1.02134 -3.13516 -1.10928 -1.00665 1.12003 -3.13727 0.00825 -3.13075 -3.13926 0.00493 3.13304 -0.00307 -0.00290 -3.13900 3.13868 1.04252 -1.04970 1.01830 -1.07785 3.11311 -1.01255 -3.10871 1.08226 3.14108 -0.00151 -0.00299 3.13761 -0.00097 -3.14011 3.13516 -0.00398 3.14127 -0.00120 0.00067 3.14139 -3.13936 0.00311 -0.00023 -3.14094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.001157 0.000249 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.584133e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7693 1.7634 1.3578 1.4592 1.3436 1.3227 1.327 1.3602 1.5406 1.5435 1.519 1.0902 1.5316 1.0968 1.0953 1.0913 1.091 1.3996 1.4025 1.5296 1.0965 1.0957 1.3943 1.3892 1.0838 1.0944 1.0953 1.0955 1.3872 1.0816 1.3902 1.0825 1.079 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.289 109.5352 129.0973 102.8071 102.814 112.2608 112.3585 107.6515 108.8907 106.6607 108.8019 113.4096 109.7711 108.3027 109.7935 108.8299 106.4844 112.061 107.9104 106.7508 110.3191 111.2077 108.4262 123.9101 119.7641 116.3249 112.45 109.0311 109.641 109.6653 109.505 106.3629 121.1265 116.193 122.6804 122.6907 118.9306 118.378 111.3254 111.1715 111.1042 107.7164 107.6914 107.6563 118.4269 120.6254 120.9477 118.5124 120.7444 120.7431 110.2654 122.8253 126.9092 119.0262 119.6097 121.3642 114.5771 121.8781 123.5444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 177.3729 0.3149 -66.8211 54.8298 171.2004 109.6056 -128.7435 -12.3729 -0.348 179.7032 -177.1083 2.943 -0.1883 179.5989 0.2152 -179.8386 -0.0109 -179.794 175.911 -60.8769 55.0034 -60.9519 62.2601 178.1405 58.8235 -177.9644 -62.0841 -60.2411 179.4999 59.1536 174.6937 54.4348 -65.9115 57.4369 -62.822 176.8317 119.4054 -60.2459 -115.5867 64.762 0.3011 -179.3501 -178.2839 -56.4338 59.6396 58.5163 -179.6336 -63.5602 -57.6739 64.1762 -179.7504 0.475 -179.3779 -179.8627 0.2844 179.5083 -0.1777 -0.1687 -179.8547 179.8259 59.7254 -60.1506 58.3368 -61.7636 178.3604 -58.0206 -178.1211 62.0029 179.9692 -0.0902 -0.1712 179.7695 -0.0552 -179.9113 179.6325 -0.2236 179.9797 -0.0711 0.0392 179.9884 -179.871 0.1801 -0.0149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0359788917 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 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3.947855 6.535550 2.073588 2.699384 4.189042 2.177881 3.504097 1.091326 2.688976 4.737268 3.453711 3.337730 6.027065 4.519700 4.425304 3.240661 4.906036 3.864255 2.481334 3.801806 3.747810 0.000000 4.987994 6.658770 2.058459 3.313342 3.907315 2.188824 2.817713 1.091001 2.794917 4.269041 4.053326 2.851695 5.271723 5.030316 4.101555 2.630606 5.027887 4.138163 3.051625 2.626217 3.079698 1.770298 0.000000 3.702297 7.134979 4.523717 4.643326 5.777098 2.776473 2.154827 4.191481 3.391473 1.096481 3.771710 4.325859 2.161180 4.885866 5.330245 5.246070 5.547794 5.394455 2.533659 3.064094 2.498475 4.863914 4.762632 0.000000 3.927774 5.811655 5.028262 5.541271 6.566784 2.810497 2.162069 4.259816 2.730857 1.095714 3.234896 3.185502 2.158563 4.019730 3.978125 5.724693 4.322231 6.409082 3.126224 2.517991 3.058908 4.930303 4.505291 1.754935 0.000000 4.910088 4.861833 4.198954 5.315059 6.032213 2.706321 2.934285 2.946287 2.147638 3.787008 3.367928 1.083825 4.720812 3.859388 2.129782 4.761243 3.365437 6.241570 3.754701 2.331460 3.809986 3.435334 2.384181 4.579671 3.466378 0.000000 5.960149 8.091562 6.325890 6.684524 7.194418 4.741161 3.498768 6.037932 5.134371 2.180537 5.659485 5.526675 1.094366 6.451992 6.332641 6.654198 6.741819 7.167811 4.870296 3.785938 3.763177 6.897306 6.260777 2.504888 2.500090 5.518058 0.000000 6.157499 8.820506 5.167772 5.518669 5.654590 4.238525 2.808835 5.230455 5.105594 2.179351 5.916288 5.571908 1.095340 6.961973 6.664174 5.256867 7.273621 5.765010 4.383757 3.137741 2.572794 6.204069 5.451798 2.524813 3.076940 5.340065 1.768318 0.000000 6.294551 7.778519 5.613596 6.294580 6.461108 4.257331 2.811187 5.281204 4.686118 2.178626 5.584134 4.730836 1.095494 6.377040 5.629791 5.733677 6.378439 6.727056 4.750482 2.598759 3.120658 6.252035 5.221849 3.078677 2.522653 4.410710 1.768162 1.768551 0.000000 2.804253 2.865650 6.895849 7.174674 9.031454 4.731874 5.708870 5.627056 3.426670 5.534160 2.156437 3.857224 6.898627 1.081575 3.403673 8.100512 2.153463 8.470825 4.726930 6.055842 6.643202 5.309646 6.012293 5.477564 4.758555 4.940960 7.076137 7.705417 7.206177 0.000000 5.624990 2.878664 6.460483 7.464046 8.419266 4.681686 5.089473 5.063475 3.427208 5.456070 3.857317 2.153925 6.373186 3.402702 1.082498 7.144345 2.154809 8.521641 5.534289 4.585160 6.097231 5.169752 4.596368 6.172799 4.698926 2.457872 6.885148 7.226701 6.003581 4.298946 0.000000 6.876404 9.105510 2.130973 3.233614 2.155149 3.866355 3.715904 2.858112 5.012870 5.183071 6.284503 5.153814 5.654813 7.408322 6.454682 1.078958 7.459770 3.158343 4.432858 3.509365 3.200050 3.646370 2.521691 5.637120 5.835055 4.450888 6.740798 5.366573 5.571093 8.369705 6.829464 0.000000 6.664356 10.945323 3.135794 2.103062 2.153678 5.061704 5.316264 4.483752 6.484347 6.275966 7.159447 7.424121 6.927793 8.520810 8.743196 3.143121 9.212553 1.079479 4.631421 5.967969 4.479466 4.748973 5.190558 5.953518 7.154653 7.261035 7.745196 6.334712 7.479568 9.138184 9.507933 4.172557 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9661,-.8696,2.5;5.2011,-.4147,-.8158;-2.9656,-.9618,-.6439;-3.5046,-1.3805,.5299;-5.1244,-.6607,-.868;-.8097,.076,.0479;-1.2968,1.5145,-.2112;-1.5218,-.9538,-.8547;.6918,-.0669,-.1325;-.6802,2.546,.7384;1.5653,-.4711,.8836;1.2743,.2214,-1.3753;-1.2101,3.9591,.4895;2.9421,-.5816,.693;2.6408,.121,-1.6049;-3.9435,-.5336,-1.4598;3.4619,-.2808,-.5575;-4.7992,-1.1825,.3453;-1.066,-.1796,1.0762;-1.0882,1.7952,-1.2507;-2.3858,1.5348,-.0963;-1.1474,-1.9586,-.6517;-1.3594,-.7322,-1.9106;-.8903,2.25,1.773;.4102,2.5399,.6309;.6369,.5406,-2.1917;-.7602,4.68,1.1791;-2.2964,4.0035,.6228;-.9866,4.2902,-.5306;3.5871,-.8938,1.5031;3.0571,.3527,-2.5769;-3.7527,-.1487,-2.4495;-5.527,-1.4242,1.1051; 0.5578936 0.1647142 0.1605544 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= 512 512 512 512 512 MxSgAt= 33 MxSgA2= 33. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 502 RedAO= T EigKep= 2.61D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.28D-07 NBFU= 499 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 512 512 512 512 512 MxSgAt= 33 MxSgA2= 33. 1 7.78805327e-01 5.86361882e-01 -1.42725344e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003260111 -0.004624222 0.013568051 0.011691771 0.009606065 -0.000455641 0.005729662 0.007977382 -0.007753245 0.008035703 -0.001406736 0.016260752 -0.011994074 -0.008430958 -0.004474749 -0.000623785 -0.000190537 0.002734733 -0.002961690 -0.001264928 -0.002103762 0.006072738 0.002237837 -0.003496522 -0.001126061 -0.001635358 -0.001120841 0.000369508 0.001377155 0.001642312 0.001868135 0.002414750 -0.005281640 -0.001161714 -0.000377939 -0.004884000 -0.002573494 0.001950862 -0.000107436 0.002452184 0.001447150 0.004152465 0.000383364 0.001011162 -0.004709371 -0.000426301 0.007036413 -0.014252886 -0.005564072 -0.004561962 0.000181024 -0.007186522 -0.012568078 0.011035782 0.000122021 -0.000008516 -0.000933619 0.000779437 0.000492513 -0.000882264 -0.000409835 -0.001208167 0.000146941 0.000647339 -0.000559479 0.000945290 -0.000663365 0.000292990 -0.000574823 0.000003225 -0.000802135 0.001541827 0.001593590 0.000572102 -0.000032559 -0.001071184 -0.000472407 -0.000247039 -0.000653876 0.001933233 0.001485982 -0.001613137 -0.001901726 0.000034491 0.000501045 0.000640071 -0.002367657 0.000371366 0.000186429 0.000548841 0.000936195 0.000928933 -0.000741912 0.000086817 0.000443756 -0.000256553 -0.000354877 -0.000535655 0.000398028 0.016260752 0.004549057 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1589.35056711746 -1589.35058884845 -0.000021730996 -1589.35058909269 -0.000000244240 -1589.35058914468 -0.000000051991 -1589.35058916401 -0.000000019326 -1589.35058916598 -0.000000001974 -1589.35058916628 -0.000000000296 -1589.35058916615 0.000000000126 -1589.35058916617 -0.000000000018 -1589.35058916616 0.000000000012 -1589.35058917 10 1.584188286836e+03 -6.751878729721e+03 2.072398280060e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT43556.200S 2021-07-27T21:27:02.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.088927 0.356412 0.081248 -0.188431 -0.266396 0.296367 -0.487990 -0.649778 0.438100 -0.418495 -0.265410 -0.472986 -0.680514 -0.167521 -0.849619 -0.024991 0.711555 -0.036178 0.173922 0.153561 0.166555 0.207451 0.196453 0.160395 0.162649 0.166022 0.147033 0.143187 0.141878 0.192253 0.178962 0.178613 0.166767 -0.00000 -101.56313 -101.56175 -14.40569 -14.34470 -14.31391 -10.25143 -10.24947 -10.24217 -10.22372 -10.22075 -10.20526 -10.20002 -10.19409 -10.19309 -10.19020 -10.16532 -10.15979 -10.15152 -9.47768 -9.47651 -7.24220 -7.24098 -7.23257 -7.23221 -7.23143 -7.23100 -1.08921 -0.91798 -0.91272 -0.88121 -0.85506 -0.83869 -0.81065 -0.76905 -0.75652 -0.73464 -0.69571 -0.64452 -0.63537 -0.62816 -0.60275 -0.59329 -0.57441 -0.54217 -0.52038 -0.50370 -0.49007 -0.46903 -0.46638 -0.46361 -0.44593 -0.44210 -0.43146 -0.42834 -0.42271 -0.40887 -0.40486 -0.39323 -0.38485 -0.37067 -0.36733 -0.35457 -0.34419 -0.33520 -0.33138 -0.32800 -0.32752 -0.32522 -0.31684 -0.29849 -0.29458 -0.27715 -0.26814 -0.25330 -0.03692 -0.03269 -0.01108 -0.00887 0.00391 0.01240 0.01545 0.01951 0.02398 0.02630 0.03547 0.03831 0.04271 0.04502 0.04785 0.05232 0.05666 0.05878 0.06102 0.06589 0.07557 0.07789 0.08321 0.08454 0.08747 0.08996 0.09758 0.09957 0.10460 0.10766 0.11164 0.11352 0.11749 0.12209 0.12383 0.12791 0.13208 0.13427 0.13937 0.14337 0.14764 0.15262 0.15883 0.15969 0.16171 0.16704 0.16886 0.17244 0.17737 0.17840 0.18724 0.18863 0.19221 0.19409 0.19840 0.20288 0.20420 0.20781 0.20948 0.21099 0.21244 0.21701 0.21900 0.22531 0.22729 0.22792 0.23162 0.23465 0.23858 0.24293 0.24750 0.25076 0.25443 0.25568 0.25970 0.26152 0.26266 0.26403 0.26888 0.27239 0.27463 0.28142 0.28586 0.28925 0.29949 0.30266 0.30781 0.30962 0.31235 0.31643 0.32477 0.32692 0.33142 0.33630 0.34000 0.35037 0.35442 0.36183 0.36878 0.37812 0.38468 0.40250 0.41798 0.42287 0.42692 0.43438 0.43845 0.44422 0.45216 0.45913 0.46250 0.46423 0.48051 0.48648 0.49586 0.50487 0.50986 0.51979 0.52604 0.55136 0.55453 0.55980 0.57079 0.57448 0.57694 0.58530 0.58830 0.59478 0.60563 0.61070 0.61719 0.62114 0.62323 0.62970 0.63812 0.64695 0.65503 0.66319 0.66677 0.67085 0.67482 0.68463 0.68809 0.69379 0.70008 0.70518 0.71635 0.71983 0.72353 0.73085 0.73242 0.73999 0.74901 0.75985 0.77071 0.77352 0.77873 0.78542 0.78964 0.80157 0.80623 0.82708 0.83303 0.83884 0.85096 0.85506 0.86051 0.86154 0.86443 0.87008 0.87607 0.88178 0.89665 0.89751 0.90068 0.91032 0.92515 0.92682 0.93176 0.93500 0.94365 0.95310 0.96182 0.96882 0.97424 0.98072 0.98742 0.99839 1.00535 1.01620 1.02937 1.03379 1.04501 1.05127 1.07728 1.08806 1.09748 1.10227 1.10615 1.13658 1.15792 1.17071 1.18424 1.19488 1.19832 1.21475 1.22010 1.24432 1.25648 1.26719 1.28673 1.29846 1.30898 1.32002 1.32614 1.32958 1.33567 1.34245 1.36032 1.38507 1.41797 1.46329 1.46931 1.47520 1.48846 1.51391 1.51967 1.52999 1.53847 1.54552 1.55224 1.56944 1.57161 1.58226 1.60056 1.60617 1.61308 1.61688 1.62651 1.63942 1.65683 1.66242 1.66484 1.67232 1.68982 1.69081 1.70959 1.72716 1.72961 1.74317 1.74665 1.75005 1.76316 1.76928 1.78041 1.78820 1.80643 1.82206 1.82945 1.84373 1.85523 1.86520 1.87140 1.88841 1.91314 1.92414 1.92966 1.94031 1.94636 1.95729 1.98404 1.98716 1.99527 2.01365 2.01872 2.03839 2.04890 2.07538 2.09125 2.09693 2.13826 2.14493 2.16335 2.17629 2.19952 2.20644 2.22332 2.24577 2.26011 2.27431 2.27848 2.28703 2.29908 2.30895 2.31528 2.33887 2.34296 2.36289 2.36480 2.38249 2.39802 2.41480 2.42663 2.43924 2.44578 2.45549 2.46430 2.48552 2.50663 2.51105 2.52502 2.53716 2.54449 2.56030 2.56577 2.57685 2.58588 2.59898 2.60428 2.61080 2.62947 2.64066 2.65946 2.66994 2.67236 2.68683 2.69153 2.70504 2.71049 2.71153 2.73806 2.75267 2.76585 2.77503 2.78334 2.78955 2.79667 2.81264 2.82207 2.82760 2.83794 2.84852 2.86037 2.88443 2.89846 2.90854 2.92108 2.93258 2.93784 2.95381 2.96846 2.99396 3.01820 3.03693 3.07293 3.08920 3.11289 3.12353 3.13185 3.18584 3.19757 3.20727 3.23946 3.26398 3.36000 3.40559 3.44169 3.50899 3.52943 3.54476 3.56543 3.64083 3.66170 3.68281 3.78218 3.80166 3.80641 3.81789 3.82403 3.83630 3.84378 3.86003 3.88884 3.92386 3.98865 4.04320 4.07663 4.12711 4.14934 4.17763 4.28186 4.34298 4.38815 4.45899 4.63061 4.80989 4.82405 5.08815 5.44262 9.76749 9.81943 23.49591 23.84976 23.87342 23.88165 23.90425 23.92995 23.93847 23.94572 23.96501 23.98719 24.03731 24.06841 24.15539 25.82602 25.92434 26.10154 26.28647 26.58114 26.72470 35.47253 35.53565 35.67002 215.75816 215.82012 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.182831 0.367953 0.100834 -0.227610 -0.272991 0.321401 -0.502439 -0.681359 0.426566 -0.413104 -0.384774 -0.459899 -0.679873 -0.072435 -0.884849 -0.017996 0.684230 -0.043492 0.174021 0.152586 0.172970 0.209078 0.195590 0.157193 0.160103 0.169384 0.148091 0.144453 0.142083 0.194744 0.182048 0.181450 0.173209 -0.00000 7.72708876e-01 6.36724353e-01 -1.35770112e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9640 1.6184 -3.4509 4.2878 -155.6046 -125.2703 -115.2814 -2.6179 -1.1705 0.0724 -23.5525 6.7819 16.7707 -2.6179 -1.1705 0.0724 122.9347 -5.0903 -24.5428 6.3893 9.3198 53.4358 -0.3897 4.0926 0.9279 -2.0304 -7924.6922 -1609.3090 -1095.4218 -24.8462 -284.2876 -0.9246 6.0117 3.6384 -20.6801 -1423.1708 -1277.7226 -459.7237 -65.6660 1.0729 1.7738 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1589.3505892 1.314E-9 1.779E-5 -3.70145,-8.2880866,11.9895366,-11.1403206,-2.8512921,-1.7315142 C01 [X(C13H15Cl2N3)] 0.3036261 0.9587536 -1.3544194 -0.000009097 -0.000002943 0.000011603 0.000017691 0.000013337 -0.000000502 -0.000048050 -0.000035628 -0.000006337 0.000019195 0.000001815 0.000013334 0.000075066 -0.000026611 -0.000026409 0.000009685 -0.000011728 0.000021626 -0.000019290 0.000002999 -0.000018561 0.000045811 0.000028721 -0.000021452 -0.000012896 -0.000008127 -0.000018644 0.000018013 0.000001887 0.000008944 0.000006742 0.000015400 -0.000029002 0.000012257 0.000000738 0.000024442 -0.000015990 0.000004465 -0.000008255 0.000001059 0.000001861 0.000012585 0.000010038 0.000017896 0.000004424 -0.000044033 0.000011768 0.000028597 -0.000042420 -0.000034290 -0.000017687 -0.000035950 0.000040551 0.000004160 0.000005521 -0.000006634 0.000000293 0.000005868 0.000002170 0.000009949 0.000014128 0.000002270 0.000007601 0.000001163 0.000003996 0.000010923 -0.000013934 -0.000010404 0.000008914 -0.000003290 0.000000313 -0.000009959 -0.000001797 -0.000002488 -0.000001876 -0.000008778 -0.000007054 -0.000001914 0.000004459 -0.000005067 -0.000007533 0.000005862 0.000003335 -0.000001579 0.000001134 -0.000005073 0.000002576 -0.000004293 0.000001506 -0.000008162 0.000003546 -0.000005686 0.000002657 -0.000002933 0.000003445 0.000003379 0.000005513 0.000003263 0.000001866 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8288,.138,2.6163;3.9797,3.3713,-.3424;-1.3725,-2.8049,-.8254;-1.6367,-3.4494,.3401;-3.0572,-4.1312,-1.2766;-.6967,-.525,-.0845;-2.0022,.1348,-.5681;-.3365,-1.7804,-.9068;.4802,.435,-.1113;-2.4375,1.325,.292;1.2172,.7987,1.0216;.8767,1.0166,-1.3244;-3.7568,1.9368,-.1822;2.2859,1.6926,.9694;1.9371,1.9093,-1.4172;-2.2298,-3.2201,-1.7728;2.631,2.2384,-.2583;-2.6517,-4.2339,.0177;-.8551,-.8581,.9414;-1.8931,.4514,-1.6125;-2.7952,-.6206,-.5537;.5959,-2.2164,-.5441;-.2158,-1.5387,-1.9639;-2.5364,.9963,1.3334;-1.6547,2.0916,.2832;.3335,.7663,-2.2282;-4.0518,2.7827,.4463;-4.5674,1.2008,-.1525;-3.6754,2.3,-1.2125;2.8305,1.9533,1.8668;2.2154,2.3409,-2.3702;-2.2135,-2.8414,-2.783;-3.1081,-4.8994,.7348; Gaussian 16 GINC-DEPAZ22 PAULAPLA Optimization penconazole CONF37 octanol EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8288,.138,2.6163;3.9797,3.3713,-.3424;-1.3725,-2.8049,-.8254;-1.6367,-3.4494,.3401;-3.0572,-4.1312,-1.2766;-.6967,-.525,-.0845;-2.0022,.1348,-.5681;-.3365,-1.7804,-.9068;.4802,.435,-.1113;-2.4375,1.325,.292;1.2172,.7987,1.0216;.8767,1.0166,-1.3244;-3.7568,1.9368,-.1822;2.2859,1.6926,.9694;1.9371,1.9093,-1.4172;-2.2298,-3.2201,-1.7728;2.631,2.2384,-.2583;-2.6517,-4.2339,.0177;-.8551,-.8581,.9414;-1.8931,.4514,-1.6125;-2.7952,-.6206,-.5537;.5959,-2.2164,-.5441;-.2158,-1.5387,-1.9639;-2.5364,.9963,1.3334;-1.6547,2.0916,.2832;.3335,.7663,-2.2282;-4.0518,2.7827,.4463;-4.5674,1.2008,-.1525;-3.6754,2.3,-1.2125;2.8305,1.9533,1.8668;2.2154,2.3409,-2.3702;-2.2135,-2.8414,-2.783;-3.1081,-4.8994,.7348; Optimization penconazole CONF37 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF37/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7693 1.7634 1.3578 1.4592 1.3436 1.3227 1.327 1.3602 1.5406 1.5435 1.519 1.0902 1.5316 1.0968 1.0953 1.0913 1.091 1.3996 1.4025 1.5296 1.0965 1.0957 1.3943 1.3892 1.0838 1.0944 1.0953 1.0955 1.3872 1.0816 1.3902 1.0825 1.079 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 177.3729 0.3149 -66.8211 54.8298 171.2004 109.6056 -128.7435 -12.3729 -0.348 179.7032 -177.1083 2.943 -0.1883 179.5989 0.2152 -179.8386 -0.0109 -179.794 175.911 -60.8769 55.0034 -60.9519 62.2601 178.1405 58.8235 -177.9644 -62.0841 -60.2411 179.4999 59.1536 174.6937 54.4348 -65.9115 57.4369 -62.822 176.8317 119.4054 -60.2459 -115.5867 64.762 0.3011 -179.3501 -178.2839 -56.4338 59.6396 58.5163 -179.6336 -63.5602 -57.6739 64.1762 -179.7504 0.475 -179.3779 -179.8627 0.2844 179.5083 -0.1777 -0.1687 -179.8547 179.8259 59.7254 -60.1506 58.3368 -61.7636 178.3604 -58.0206 -178.1211 62.0029 179.9692 -0.0902 -0.1712 179.7695 -0.0552 -179.9113 179.6325 -0.2236 179.9797 -0.0711 0.0392 179.9884 -179.871 0.1801 -0.0149 -179.9638 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00181 0.00241 0.00248 0.00308 0.00399 0.00481 0.00834 0.01386 0.01640 0.01723 0.02098 0.02203 0.02324 0.02494 0.02687 0.02890 0.03082 0.03490 0.03644 0.03809 0.03905 0.03945 0.04280 0.04418 0.04521 0.04551 0.04774 0.05201 0.05352 0.05803 0.07131 0.07327 0.07440 0.08420 0.10160 0.10862 0.11459 0.11655 0.12030 0.12046 0.12595 0.12679 0.12813 0.13754 0.14965 0.15396 0.15781 0.16341 0.17199 0.17687 0.18541 0.19035 0.19687 0.20726 0.21989 0.23165 0.23476 0.24196 0.24714 0.25278 0.25358 0.26955 0.28567 0.28944 0.30583 0.31586 0.32203 0.32403 0.32731 0.32922 0.33057 0.33197 0.33351 0.33571 0.33937 0.33997 0.34784 0.35476 0.36175 0.36394 0.36748 0.36854 0.36921 0.37197 0.40379 0.42004 0.44339 0.44433 0.46463 0.48785 0.49446 0.50501 0.55231 Angle between quadratic step and forces= 74.56 degrees. 1 2 0.00129182 0.00000082 0.00000049 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.34354 3.33226 2.56588 2.75752 2.53901 2.49952 2.50761 2.57050 2.91129 2.91676 2.87057 2.06017 2.89430 2.07256 2.06974 2.06231 2.06169 2.64487 2.65034 2.89049 2.07205 2.07060 2.63479 2.62530 2.04813 2.06805 2.06989 2.07018 2.62149 2.04388 2.62718 2.04563 2.03894 2.03992 2.11689 1.91175 2.25317 1.79432 1.79444 1.95932 1.96103 1.87887 1.90050 1.86158 1.89895 1.97937 1.91587 1.89024 1.91626 1.89944 1.85850 1.95583 1.88339 1.86315 1.92543 1.94094 1.89239 2.16264 2.09028 2.03025 1.96262 1.90295 1.91360 1.91402 1.91122 1.85638 2.11406 2.02795 2.14118 2.14136 2.07573 2.06609 1.94299 1.94031 1.93913 1.88001 1.87957 1.87896 2.06694 2.10531 2.11094 2.06843 2.10739 2.10736 1.92450 2.14371 2.21498 2.07740 2.08758 2.11820 1.99975 2.12717 2.15626 3.09574 0.00550 -1.16625 0.95696 2.98801 1.91298 -2.24700 -0.21595 -0.00607 3.13641 -3.09112 0.05136 -0.00329 3.13459 0.00376 -3.13878 -0.00019 -3.13800 3.07023 -1.06250 0.95999 -1.06381 1.08664 3.10914 1.02666 -3.10607 -1.08357 -1.05141 3.13286 1.03243 3.04898 0.95007 -1.15037 1.00246 -1.09645 3.08630 2.08402 -1.05149 -2.01737 1.13031 0.00526 -3.13025 -3.11164 -0.98496 1.04091 1.02130 -3.13520 -1.10933 -1.00660 1.12009 -3.13724 0.00829 -3.13073 -3.13920 0.00496 3.13301 -0.00310 -0.00295 -3.13906 3.13855 1.04241 -1.04983 1.01817 -1.07798 3.11298 -1.01265 -3.10880 1.08215 3.14105 -0.00157 -0.00299 3.13757 -0.00096 -3.14004 3.13518 -0.00390 3.14124 -0.00124 0.00068 3.14139 -3.13934 0.00314 -0.00026 -3.14096 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00004 -0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00002 -0.00001 0.00003 0.00001 -0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -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 -0.00001 -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 0.00009 0.00015 -0.00003 0.00013 -0.00004 0.00001 -0.00007 -0.00002 0.00005 -0.00008 -0.00008 -0.00001 -0.00002 -0.00002 -0.00004 0.00001 -0.00005 -0.00001 -0.00003 0.00003 -0.00003 -0.00001 -0.00004 0.00001 0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00007 -0.00001 0.00000 -0.00001 -0.00000 0.00005 -0.00000 -0.00005 0.00001 -0.00005 -0.00022 0.00013 0.00017 -0.00009 0.00006 0.00001 -0.00014 -0.00002 -0.00004 0.00005 0.00015 -0.00016 0.00004 -0.00017 -0.00004 0.00021 0.00011 -0.00002 0.00004 -0.00002 -0.00007 0.00000 0.00003 -0.00002 0.00002 0.00005 -0.00002 -0.00001 0.00003 0.00003 -0.00005 0.00002 -0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00001 -0.00005 0.00004 0.00001 -0.00006 0.00003 0.00003 -0.00002 -0.00000 0.00002 -0.00006 -0.00001 0.00007 0.00001 -0.00003 0.00002 0.00075 -0.00002 0.00114 0.00102 0.00109 0.00207 0.00195 0.00202 -0.00025 -0.00008 -0.00110 -0.00092 0.00028 -0.00002 0.00040 0.00021 -0.00043 -0.00012 -0.00040 -0.00054 -0.00045 -0.00037 -0.00052 -0.00043 -0.00034 -0.00049 -0.00040 -0.00025 -0.00017 -0.00043 -0.00006 0.00002 -0.00024 -0.00017 -0.00009 -0.00035 -0.00191 -0.00155 -0.00200 -0.00164 -0.00198 -0.00162 -0.00055 -0.00062 -0.00055 -0.00035 -0.00042 -0.00035 -0.00053 -0.00060 -0.00053 0.00008 0.00015 -0.00027 -0.00020 -0.00014 -0.00009 0.00020 0.00024 0.00021 0.00020 0.00021 0.00027 0.00025 0.00027 0.00021 0.00019 0.00021 0.00010 0.00009 0.00004 0.00002 -0.00004 -0.00017 -0.00008 -0.00021 0.00012 0.00014 0.00014 0.00015 -0.00012 -0.00014 0.00001 -0.00000 0.00009 0.00015 -0.00003 0.00013 -0.00004 0.00001 -0.00007 -0.00002 0.00005 -0.00008 -0.00008 -0.00001 -0.00002 -0.00002 -0.00004 0.00001 -0.00005 -0.00001 -0.00003 0.00003 -0.00003 -0.00001 -0.00004 0.00001 0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00007 -0.00001 0.00000 -0.00001 -0.00000 0.00005 -0.00000 -0.00005 0.00001 -0.00005 -0.00022 0.00013 0.00017 -0.00009 0.00006 0.00001 -0.00014 -0.00002 -0.00004 0.00005 0.00015 -0.00016 0.00004 -0.00017 -0.00004 0.00021 0.00011 -0.00002 0.00004 -0.00002 -0.00007 0.00000 0.00003 -0.00002 0.00002 0.00005 -0.00002 -0.00001 0.00003 0.00003 -0.00005 0.00002 -0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00001 -0.00005 0.00004 0.00001 -0.00006 0.00003 0.00003 -0.00002 -0.00000 0.00002 -0.00006 -0.00001 0.00007 0.00001 -0.00003 0.00002 0.00075 -0.00002 0.00114 0.00102 0.00109 0.00207 0.00195 0.00202 -0.00025 -0.00008 -0.00110 -0.00092 0.00028 -0.00002 0.00040 0.00021 -0.00043 -0.00012 -0.00040 -0.00054 -0.00045 -0.00037 -0.00052 -0.00043 -0.00034 -0.00049 -0.00040 -0.00025 -0.00017 -0.00043 -0.00006 0.00002 -0.00024 -0.00017 -0.00009 -0.00035 -0.00191 -0.00155 -0.00200 -0.00164 -0.00198 -0.00162 -0.00055 -0.00062 -0.00055 -0.00035 -0.00042 -0.00035 -0.00053 -0.00060 -0.00053 0.00008 0.00015 -0.00027 -0.00020 -0.00014 -0.00009 0.00020 0.00024 0.00021 0.00020 0.00021 0.00027 0.00025 0.00027 0.00021 0.00019 0.00021 0.00010 0.00009 0.00004 0.00002 -0.00004 -0.00017 -0.00008 -0.00021 0.00012 0.00014 0.00014 0.00015 -0.00012 -0.00014 0.00001 -0.00000 3.34363 3.33241 2.56584 2.75765 2.53897 2.49953 2.50755 2.57048 2.91134 2.91668 2.87049 2.06016 2.89427 2.07254 2.06971 2.06232 2.06164 2.64486 2.65031 2.89052 2.07202 2.07059 2.63475 2.62532 2.04816 2.06803 2.06987 2.07016 2.62149 2.04385 2.62711 2.04561 2.03894 2.03991 2.11689 1.91180 2.25317 1.79427 1.79445 1.95927 1.96081 1.87901 1.90067 1.86149 1.89901 1.97938 1.91573 1.89022 1.91622 1.89949 1.85865 1.95568 1.88343 1.86298 1.92539 1.94115 1.89251 2.16262 2.09032 2.03023 1.96255 1.90296 1.91362 1.91400 1.91124 1.85643 2.11404 2.02794 2.14121 2.14139 2.07568 2.06611 1.94299 1.94029 1.93911 1.88003 1.87959 1.87897 2.06689 2.10535 2.11095 2.06837 2.10742 2.10739 1.92448 2.14371 2.21500 2.07733 2.08757 2.11828 1.99976 2.12714 2.15628 3.09649 0.00548 -1.16511 0.95798 2.98910 1.91505 -2.24505 -0.21393 -0.00633 3.13634 -3.09222 0.05045 -0.00300 3.13457 0.00415 -3.13857 -0.00062 -3.13812 3.06983 -1.06304 0.95954 -1.06418 1.08613 3.10871 1.02632 -3.10655 -1.08397 -1.05166 3.13269 1.03200 3.04892 0.95008 -1.15061 1.00229 -1.09654 3.08595 2.08210 -1.05304 -2.01937 1.12867 0.00327 -3.13187 -3.11219 -0.98558 1.04036 1.02095 -3.13562 -1.10968 -1.00713 1.11948 -3.13776 0.00837 -3.13058 -3.13946 0.00477 3.13288 -0.00319 -0.00275 -3.13882 3.13876 1.04260 -1.04961 1.01844 -1.07773 3.11324 -1.01244 -3.10860 1.08237 3.14116 -0.00148 -0.00295 3.13759 -0.00100 -3.14022 3.13510 -0.00412 3.14136 -0.00110 0.00082 3.14154 -3.13946 0.00301 -0.00025 -3.14096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.005454 0.001292 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.027300e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1505.9832825385 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0357726912 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.397799 0.000000 5.034980 8.186817 0.000000 4.912148 8.861833 1.357803 0.000000 6.962881 10.328527 2.191154 2.257520 0.000000 3.171881 6.092337 2.490688 3.100997 4.471910 0.000000 4.260883 6.805125 3.017308 3.715456 4.451214 1.540590 0.000000 4.177419 6.744527 1.459214 2.455802 3.614564 1.543482 2.560731 0.000000 2.765792 4.574025 3.799863 4.446770 5.892486 1.519038 2.541915 2.491588 0.000000 4.180918 6.765402 4.408875 4.841278 5.710869 2.567901 1.531596 3.936350 3.076983 0.000000 1.769323 4.013735 4.806576 5.162903 6.917808 2.576547 3.651404 3.575568 1.399606 3.763825 0.000000 4.037713 4.017116 4.462268 5.388283 6.479081 2.527790 3.104500 3.077332 1.402501 3.700216 2.380523 0.000000 5.665205 7.870001 5.346189 5.811898 6.205427 3.928543 2.544535 5.103045 4.495836 1.529581 5.242618 4.860079 0.000000 2.693003 2.721705 6.068987 6.497982 8.216495 3.863248 4.814474 4.739174 2.451580 4.785899 1.394270 2.775663 6.156291 0.000000 4.542624 2.732165 5.790303 6.676605 7.839104 3.826155 4.403255 4.364000 2.449841 4.732889 2.774822 1.389250 5.826366 2.421731 0.000000 6.316386 9.167965 1.343585 2.206560 1.326971 3.530579 3.571906 2.531277 4.844066 4.996447 5.986800 5.272778 5.608521 7.214388 6.618288 0.000000 3.990410 1.763357 6.464076 7.136059 8.600294 4.329035 5.097862 5.037668 2.810680 5.179479 2.389537 2.388869 6.395344 1.387235 1.390246 7.464419 0.000000 6.162789 10.096739 2.095076 1.322687 1.360248 4.193880 4.455386 3.497767 5.623536 5.569777 6.426751 6.466783 6.272078 7.772365 7.801028 2.100423 8.359091 0.000000 2.575428 6.550678 2.679381 2.772588 4.525713 1.090195 2.140212 2.129726 2.136230 2.773400 2.654402 3.412883 4.182566 4.046359 4.584614 3.851797 4.814663 3.934089 0.000000 5.038775 6.680454 3.390286 4.369756 4.740095 2.172411 1.096751 2.811067 2.808250 2.164787 4.090570 2.841519 2.779438 5.066635 4.102942 3.690472 5.049194 5.018528 3.052019 0.000000 4.874153 7.866345 2.620872 3.184790 3.593817 2.152392 1.095261 2.741376 3.469628 2.151335 4.538200 4.093599 2.757320 5.786934 5.435197 2.926369 6.140440 3.661043 2.460850 1.756180 0.000000 3.947855 6.535550 2.073588 2.699384 4.189042 2.177881 3.504097 1.091326 2.688976 4.737268 3.453711 3.337730 6.027065 4.519700 4.425304 3.240661 4.906036 3.864255 2.481334 3.801806 3.747810 0.000000 4.987994 6.658770 2.058459 3.313342 3.907315 2.188824 2.817713 1.091001 2.794917 4.269041 4.053326 2.851695 5.271723 5.030316 4.101555 2.630606 5.027887 4.138163 3.051625 2.626217 3.079698 1.770298 0.000000 3.702297 7.134979 4.523717 4.643326 5.777098 2.776473 2.154827 4.191481 3.391473 1.096481 3.771710 4.325859 2.161180 4.885866 5.330245 5.246070 5.547794 5.394455 2.533659 3.064094 2.498475 4.863914 4.762632 0.000000 3.927774 5.811655 5.028262 5.541271 6.566784 2.810497 2.162069 4.259816 2.730857 1.095714 3.234896 3.185502 2.158563 4.019730 3.978125 5.724693 4.322231 6.409082 3.126224 2.517991 3.058908 4.930303 4.505291 1.754935 0.000000 4.910088 4.861833 4.198954 5.315059 6.032213 2.706321 2.934285 2.946287 2.147638 3.787008 3.367928 1.083825 4.720812 3.859388 2.129782 4.761243 3.365437 6.241570 3.754701 2.331460 3.809986 3.435334 2.384181 4.579671 3.466378 0.000000 5.960149 8.091562 6.325890 6.684524 7.194418 4.741161 3.498768 6.037932 5.134371 2.180537 5.659485 5.526675 1.094366 6.451992 6.332641 6.654198 6.741819 7.167811 4.870296 3.785938 3.763177 6.897306 6.260777 2.504888 2.500090 5.518058 0.000000 6.157499 8.820506 5.167772 5.518669 5.654590 4.238525 2.808835 5.230455 5.105594 2.179351 5.916288 5.571908 1.095340 6.961973 6.664174 5.256867 7.273621 5.765010 4.383757 3.137741 2.572794 6.204069 5.451798 2.524813 3.076940 5.340065 1.768318 0.000000 6.294551 7.778519 5.613596 6.294580 6.461108 4.257331 2.811187 5.281204 4.686118 2.178626 5.584134 4.730836 1.095494 6.377040 5.629791 5.733677 6.378439 6.727056 4.750482 2.598759 3.120658 6.252035 5.221849 3.078677 2.522653 4.410710 1.768162 1.768551 0.000000 2.804253 2.865650 6.895849 7.174674 9.031454 4.731874 5.708870 5.627056 3.426670 5.534160 2.156437 3.857224 6.898627 1.081575 3.403673 8.100512 2.153463 8.470825 4.726930 6.055842 6.643202 5.309646 6.012293 5.477564 4.758555 4.940960 7.076137 7.705417 7.206177 0.000000 5.624990 2.878664 6.460483 7.464046 8.419266 4.681686 5.089473 5.063475 3.427208 5.456070 3.857317 2.153925 6.373186 3.402702 1.082498 7.144345 2.154809 8.521641 5.534289 4.585160 6.097231 5.169752 4.596368 6.172799 4.698926 2.457872 6.885148 7.226701 6.003581 4.298946 0.000000 6.876404 9.105510 2.130973 3.233614 2.155149 3.866355 3.715904 2.858112 5.012870 5.183071 6.284503 5.153814 5.654813 7.408322 6.454682 1.078958 7.459770 3.158343 4.432858 3.509365 3.200050 3.646370 2.521691 5.637120 5.835055 4.450888 6.740798 5.366573 5.571093 8.369705 6.829464 0.000000 6.664356 10.945323 3.135794 2.103062 2.153678 5.061704 5.316264 4.483752 6.484347 6.275966 7.159447 7.424121 6.927793 8.520810 8.743196 3.143121 9.212553 1.079479 4.631421 5.967969 4.479466 4.748973 5.190558 5.953518 7.154653 7.261035 7.745196 6.334712 7.479568 9.138184 9.507933 4.172557 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9661,-.8696,2.5;5.2011,-.4147,-.8158;-2.9656,-.9618,-.6439;-3.5046,-1.3805,.5299;-5.1244,-.6607,-.868;-.8097,.076,.0479;-1.2968,1.5145,-.2112;-1.5218,-.9538,-.8547;.6918,-.0669,-.1325;-.6802,2.546,.7384;1.5653,-.4711,.8836;1.2743,.2214,-1.3753;-1.2101,3.9591,.4895;2.9421,-.5816,.693;2.6408,.121,-1.6049;-3.9435,-.5336,-1.4598;3.4619,-.2808,-.5575;-4.7992,-1.1825,.3453;-1.066,-.1796,1.0762;-1.0882,1.7952,-1.2507;-2.3858,1.5348,-.0963;-1.1474,-1.9586,-.6517;-1.3594,-.7322,-1.9106;-.8903,2.25,1.773;.4102,2.5399,.6309;.6369,.5406,-2.1917;-.7602,4.68,1.1791;-2.2964,4.0035,.6228;-.9866,4.2902,-.5306;3.5871,-.8938,1.5031;3.0571,.3527,-2.5769;-3.7527,-.1487,-2.4495;-5.527,-1.4242,1.1051; 0.5578936 0.1647142 0.1605544 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 502 RedAO= T EigKep= 2.61D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.28D-07 NBFU= 499 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 512 512 512 512 512 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.35058916619 -1589.35058917 1 1.584188286544e+03 -6.751878730646e+03 2.072398281278e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10199 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 2.37D+02 5.58D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 4.44D+01 1.08D+00. 99 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 3.56D-01 6.67D-02. 99 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 2.18D-03 4.05D-03. 99 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 6.59D-06 2.37D-04. 89 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 1.36D-08 9.92D-06. 33 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.81D-11 2.96D-07. 3 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.78D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 620 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.139 -10.215 192.269 -12.625 -25.707 264.458 349.251 -12.488 210.708 -13.275 -35.819 313.869 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT51372.600S 2021-07-27T22:20:37.000 -101.56313 -101.56175 -14.40569 -14.34470 -14.31391 -10.25143 -10.24947 -10.24217 -10.22372 -10.22075 -10.20526 -10.20002 -10.19409 -10.19309 -10.19020 -10.16532 -10.15979 -10.15152 -9.47768 -9.47651 -7.24220 -7.24098 -7.23257 -7.23221 -7.23143 -7.23100 -1.08921 -0.91798 -0.91272 -0.88121 -0.85506 -0.83869 -0.81065 -0.76905 -0.75652 -0.73464 -0.69571 -0.64452 -0.63537 -0.62816 -0.60275 -0.59329 -0.57441 -0.54217 -0.52038 -0.50370 -0.49007 -0.46903 -0.46638 -0.46361 -0.44593 -0.44210 -0.43146 -0.42834 -0.42271 -0.40887 -0.40486 -0.39323 -0.38485 -0.37067 -0.36733 -0.35457 -0.34419 -0.33520 -0.33138 -0.32800 -0.32752 -0.32522 -0.31684 -0.29849 -0.29458 -0.27715 -0.26814 -0.25330 -0.03692 -0.03269 -0.01108 -0.00887 0.00391 0.01240 0.01545 0.01951 0.02398 0.02630 0.03547 0.03831 0.04271 0.04502 0.04785 0.05232 0.05666 0.05878 0.06102 0.06589 0.07557 0.07789 0.08321 0.08454 0.08747 0.08996 0.09758 0.09957 0.10460 0.10766 0.11164 0.11352 0.11749 0.12209 0.12383 0.12791 0.13208 0.13427 0.13937 0.14337 0.14764 0.15262 0.15883 0.15969 0.16171 0.16704 0.16886 0.17244 0.17737 0.17840 0.18724 0.18863 0.19221 0.19409 0.19840 0.20288 0.20420 0.20781 0.20948 0.21099 0.21244 0.21701 0.21900 0.22531 0.22729 0.22792 0.23162 0.23465 0.23858 0.24293 0.24750 0.25076 0.25443 0.25568 0.25970 0.26152 0.26266 0.26403 0.26888 0.27239 0.27463 0.28142 0.28586 0.28925 0.29949 0.30266 0.30781 0.30962 0.31235 0.31643 0.32477 0.32692 0.33142 0.33630 0.34000 0.35037 0.35442 0.36183 0.36878 0.37812 0.38468 0.40250 0.41798 0.42287 0.42692 0.43438 0.43845 0.44422 0.45216 0.45913 0.46250 0.46423 0.48051 0.48648 0.49586 0.50487 0.50986 0.51979 0.52604 0.55136 0.55453 0.55980 0.57079 0.57448 0.57694 0.58530 0.58830 0.59478 0.60563 0.61070 0.61719 0.62114 0.62323 0.62970 0.63812 0.64695 0.65503 0.66319 0.66677 0.67085 0.67482 0.68463 0.68809 0.69379 0.70008 0.70518 0.71635 0.71983 0.72353 0.73085 0.73242 0.73999 0.74901 0.75985 0.77071 0.77352 0.77873 0.78542 0.78964 0.80157 0.80623 0.82708 0.83303 0.83884 0.85096 0.85506 0.86051 0.86154 0.86443 0.87008 0.87607 0.88178 0.89665 0.89751 0.90068 0.91032 0.92515 0.92682 0.93176 0.93500 0.94365 0.95310 0.96182 0.96882 0.97424 0.98072 0.98742 0.99839 1.00535 1.01620 1.02937 1.03379 1.04501 1.05127 1.07728 1.08806 1.09748 1.10227 1.10615 1.13658 1.15792 1.17071 1.18424 1.19488 1.19832 1.21475 1.22010 1.24432 1.25648 1.26719 1.28673 1.29846 1.30898 1.32002 1.32614 1.32958 1.33567 1.34245 1.36032 1.38507 1.41797 1.46329 1.46931 1.47520 1.48846 1.51391 1.51967 1.52999 1.53847 1.54552 1.55224 1.56944 1.57161 1.58226 1.60056 1.60617 1.61308 1.61688 1.62651 1.63942 1.65683 1.66242 1.66484 1.67232 1.68982 1.69081 1.70959 1.72716 1.72961 1.74317 1.74665 1.75005 1.76316 1.76928 1.78041 1.78820 1.80643 1.82206 1.82945 1.84373 1.85523 1.86520 1.87140 1.88841 1.91314 1.92414 1.92966 1.94031 1.94636 1.95729 1.98404 1.98716 1.99527 2.01365 2.01872 2.03839 2.04890 2.07538 2.09125 2.09693 2.13826 2.14493 2.16335 2.17629 2.19952 2.20644 2.22332 2.24577 2.26011 2.27431 2.27848 2.28703 2.29908 2.30895 2.31528 2.33887 2.34296 2.36289 2.36480 2.38249 2.39802 2.41480 2.42663 2.43924 2.44578 2.45549 2.46430 2.48552 2.50663 2.51105 2.52502 2.53716 2.54449 2.56030 2.56577 2.57685 2.58588 2.59898 2.60428 2.61080 2.62947 2.64066 2.65946 2.66994 2.67236 2.68683 2.69153 2.70504 2.71049 2.71153 2.73806 2.75267 2.76585 2.77503 2.78334 2.78955 2.79667 2.81264 2.82207 2.82760 2.83794 2.84852 2.86037 2.88443 2.89846 2.90854 2.92108 2.93258 2.93784 2.95381 2.96846 2.99396 3.01820 3.03693 3.07293 3.08920 3.11289 3.12353 3.13185 3.18584 3.19757 3.20727 3.23946 3.26398 3.36000 3.40559 3.44169 3.50899 3.52943 3.54476 3.56543 3.64083 3.66170 3.68281 3.78218 3.80166 3.80641 3.81789 3.82403 3.83630 3.84378 3.86003 3.88884 3.92386 3.98865 4.04320 4.07663 4.12711 4.14934 4.17763 4.28186 4.34298 4.38815 4.45899 4.63061 4.80989 4.82405 5.08815 5.44262 9.76749 9.81943 23.49591 23.84976 23.87342 23.88165 23.90425 23.92995 23.93847 23.94572 23.96501 23.98719 24.03731 24.06841 24.15539 25.82602 25.92434 26.10154 26.28647 26.58114 26.72470 35.47253 35.53565 35.67002 215.75816 215.82012 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.182831 0.367953 0.100834 -0.227610 -0.272991 0.321401 -0.502439 -0.681359 0.426566 -0.413104 -0.384774 -0.459899 -0.679873 -0.072435 -0.884849 -0.017996 0.684230 -0.043492 0.174021 0.152586 0.172970 0.209078 0.195590 0.157193 0.160103 0.169384 0.148091 0.144453 0.142083 0.194744 0.182048 0.181450 0.173209 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl N N N C C C C C C C C C C C C C 0.182831 0.367953 0.100834 -0.227610 -0.272991 0.495422 -0.176883 -0.276692 0.426566 -0.095807 -0.384774 -0.290515 -0.245246 0.122310 -0.702801 0.163454 0.684230 0.129717 -0.00000 7.72708879e-01 6.36724305e-01 -1.35770090e+00 3.26139076e+02 -1.02147171e+01 1.92268591e+02 -1.26250227e+01 -2.57067088e+01 2.64458352e+02 -0.0009 0.0005 0.0023 0.3535 4.8011 8.0644 23.3456 34.2264 39.5791 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0989 34.0682 39.4707 55.6594 60.2692 82.3865 112.8751 145.0377 153.4464 169.4249 193.8122 206.7337 252.1851 264.7681 289.8735 349.8700 378.4649 395.7580 413.1605 432.8274 464.1947 501.9447 546.4391 582.8019 654.1385 662.7804 691.0520 697.3575 729.5679 764.8866 783.2835 821.1104 841.7153 871.5383 872.7041 880.0839 900.2861 921.4883 930.8126 945.1306 980.7853 1013.4669 1036.7603 1053.0676 1060.4492 1073.2029 1116.9571 1129.0539 1132.2131 1141.2655 1171.0297 1206.5611 1220.4665 1226.5061 1252.2667 1282.2474 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1589.3505892 1.405E-9 1.779E-5 0.2629471 0.2801398 -1589.0704494 -1589.0695052 -1589.1357769 -3.7014498,-8.2880866,11.9895364,-11.1403206,-2.8512918,-1.7315143 C01 [X(C13H15Cl2N3)] 0.3036261 0.9587536 -1.3544192 -0.1636396 -0.0974166 0.1622779 -0.1045851 -0.2403547 0.3073715 0.1774042 0.3234084 -0.9013775 -0.7254978 -0.5289055 0.0506429 -0.532756 -0.5344522 0.054044 0.0300578 0.0364656 -0.1445997 -0.5466459 -0.3970447 -0.0340991 -0.4324483 -0.5753386 -0.1294855 0.0854398 -0.0357698 -0.0185769 -0.3849291 -0.0477993 -0.1709148 0.0128171 -0.2239504 -0.0377748 -0.3895866 -0.2948892 -0.550964 -0.6970663 -0.3212378 -0.0577638 -0.2787752 -0.7200124 0.0340232 0.0346314 0.1623905 -0.6478706 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8288,.138,2.6163;3.9797,3.3713,-.3424;-1.3725,-2.8049,-.8254;-1.6367,-3.4494,.3401;-3.0572,-4.1312,-1.2766;-.6967,-.525,-.0845;-2.0022,.1348,-.5681;-.3365,-1.7804,-.9068;.4802,.435,-.1113;-2.4375,1.325,.292;1.2172,.7987,1.0216;.8767,1.0166,-1.3244;-3.7568,1.9368,-.1822;2.2859,1.6926,.9694;1.9371,1.9093,-1.4172;-2.2298,-3.2201,-1.7728;2.631,2.2384,-.2583;-2.6517,-4.2339,.0177;-.8551,-.8581,.9414;-1.8931,.4514,-1.6125;-2.7952,-.6206,-.5537;.5959,-2.2164,-.5441;-.2158,-1.5387,-1.9639;-2.5364,.9963,1.3334;-1.6547,2.0916,.2832;.3335,.7663,-2.2282;-4.0518,2.7827,.4463;-4.5674,1.2008,-.1525;-3.6754,2.3,-1.2125;2.8305,1.9533,1.8668;2.2154,2.3409,-2.3702;-2.2135,-2.8414,-2.783;-3.1081,-4.8994,.7348; Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8288,.138,2.6163;3.9797,3.3713,-.3424;-1.3725,-2.8049,-.8254;-1.6367,-3.4494,.3401;-3.0572,-4.1312,-1.2766;-.6967,-.525,-.0845;-2.0022,.1348,-.5681;-.3365,-1.7804,-.9068;.4802,.435,-.1113;-2.4375,1.325,.292;1.2172,.7987,1.0216;.8767,1.0166,-1.3244;-3.7568,1.9368,-.1822;2.2859,1.6926,.9694;1.9371,1.9093,-1.4172;-2.2298,-3.2201,-1.7728;2.631,2.2384,-.2583;-2.6517,-4.2339,.0177;-.8551,-.8581,.9414;-1.8931,.4514,-1.6125;-2.7952,-.6206,-.5537;.5959,-2.2164,-.5441;-.2158,-1.5387,-1.9639;-2.5364,.9963,1.3334;-1.6547,2.0916,.2832;.3335,.7663,-2.2282;-4.0518,2.7827,.4463;-4.5674,1.2008,-.1525;-3.6754,2.3,-1.2125;2.8305,1.9533,1.8668;2.2154,2.3409,-2.3702;-2.2135,-2.8414,-2.783;-3.1081,-4.8994,.7348; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF37/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction penconazole CONF37 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1505.9832825385 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0357726912 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.397799 0.000000 5.034980 8.186817 0.000000 4.912148 8.861833 1.357803 0.000000 6.962881 10.328527 2.191154 2.257520 0.000000 3.171881 6.092337 2.490688 3.100997 4.471910 0.000000 4.260883 6.805125 3.017308 3.715456 4.451214 1.540590 0.000000 4.177419 6.744527 1.459214 2.455802 3.614564 1.543482 2.560731 0.000000 2.765792 4.574025 3.799863 4.446770 5.892486 1.519038 2.541915 2.491588 0.000000 4.180918 6.765402 4.408875 4.841278 5.710869 2.567901 1.531596 3.936350 3.076983 0.000000 1.769323 4.013735 4.806576 5.162903 6.917808 2.576547 3.651404 3.575568 1.399606 3.763825 0.000000 4.037713 4.017116 4.462268 5.388283 6.479081 2.527790 3.104500 3.077332 1.402501 3.700216 2.380523 0.000000 5.665205 7.870001 5.346189 5.811898 6.205427 3.928543 2.544535 5.103045 4.495836 1.529581 5.242618 4.860079 0.000000 2.693003 2.721705 6.068987 6.497982 8.216495 3.863248 4.814474 4.739174 2.451580 4.785899 1.394270 2.775663 6.156291 0.000000 4.542624 2.732165 5.790303 6.676605 7.839104 3.826155 4.403255 4.364000 2.449841 4.732889 2.774822 1.389250 5.826366 2.421731 0.000000 6.316386 9.167965 1.343585 2.206560 1.326971 3.530579 3.571906 2.531277 4.844066 4.996447 5.986800 5.272778 5.608521 7.214388 6.618288 0.000000 3.990410 1.763357 6.464076 7.136059 8.600294 4.329035 5.097862 5.037668 2.810680 5.179479 2.389537 2.388869 6.395344 1.387235 1.390246 7.464419 0.000000 6.162789 10.096739 2.095076 1.322687 1.360248 4.193880 4.455386 3.497767 5.623536 5.569777 6.426751 6.466783 6.272078 7.772365 7.801028 2.100423 8.359091 0.000000 2.575428 6.550678 2.679381 2.772588 4.525713 1.090195 2.140212 2.129726 2.136230 2.773400 2.654402 3.412883 4.182566 4.046359 4.584614 3.851797 4.814663 3.934089 0.000000 5.038775 6.680454 3.390286 4.369756 4.740095 2.172411 1.096751 2.811067 2.808250 2.164787 4.090570 2.841519 2.779438 5.066635 4.102942 3.690472 5.049194 5.018528 3.052019 0.000000 4.874153 7.866345 2.620872 3.184790 3.593817 2.152392 1.095261 2.741376 3.469628 2.151335 4.538200 4.093599 2.757320 5.786934 5.435197 2.926369 6.140440 3.661043 2.460850 1.756180 0.000000 3.947855 6.535550 2.073588 2.699384 4.189042 2.177881 3.504097 1.091326 2.688976 4.737268 3.453711 3.337730 6.027065 4.519700 4.425304 3.240661 4.906036 3.864255 2.481334 3.801806 3.747810 0.000000 4.987994 6.658770 2.058459 3.313342 3.907315 2.188824 2.817713 1.091001 2.794917 4.269041 4.053326 2.851695 5.271723 5.030316 4.101555 2.630606 5.027887 4.138163 3.051625 2.626217 3.079698 1.770298 0.000000 3.702297 7.134979 4.523717 4.643326 5.777098 2.776473 2.154827 4.191481 3.391473 1.096481 3.771710 4.325859 2.161180 4.885866 5.330245 5.246070 5.547794 5.394455 2.533659 3.064094 2.498475 4.863914 4.762632 0.000000 3.927774 5.811655 5.028262 5.541271 6.566784 2.810497 2.162069 4.259816 2.730857 1.095714 3.234896 3.185502 2.158563 4.019730 3.978125 5.724693 4.322231 6.409082 3.126224 2.517991 3.058908 4.930303 4.505291 1.754935 0.000000 4.910088 4.861833 4.198954 5.315059 6.032213 2.706321 2.934285 2.946287 2.147638 3.787008 3.367928 1.083825 4.720812 3.859388 2.129782 4.761243 3.365437 6.241570 3.754701 2.331460 3.809986 3.435334 2.384181 4.579671 3.466378 0.000000 5.960149 8.091562 6.325890 6.684524 7.194418 4.741161 3.498768 6.037932 5.134371 2.180537 5.659485 5.526675 1.094366 6.451992 6.332641 6.654198 6.741819 7.167811 4.870296 3.785938 3.763177 6.897306 6.260777 2.504888 2.500090 5.518058 0.000000 6.157499 8.820506 5.167772 5.518669 5.654590 4.238525 2.808835 5.230455 5.105594 2.179351 5.916288 5.571908 1.095340 6.961973 6.664174 5.256867 7.273621 5.765010 4.383757 3.137741 2.572794 6.204069 5.451798 2.524813 3.076940 5.340065 1.768318 0.000000 6.294551 7.778519 5.613596 6.294580 6.461108 4.257331 2.811187 5.281204 4.686118 2.178626 5.584134 4.730836 1.095494 6.377040 5.629791 5.733677 6.378439 6.727056 4.750482 2.598759 3.120658 6.252035 5.221849 3.078677 2.522653 4.410710 1.768162 1.768551 0.000000 2.804253 2.865650 6.895849 7.174674 9.031454 4.731874 5.708870 5.627056 3.426670 5.534160 2.156437 3.857224 6.898627 1.081575 3.403673 8.100512 2.153463 8.470825 4.726930 6.055842 6.643202 5.309646 6.012293 5.477564 4.758555 4.940960 7.076137 7.705417 7.206177 0.000000 5.624990 2.878664 6.460483 7.464046 8.419266 4.681686 5.089473 5.063475 3.427208 5.456070 3.857317 2.153925 6.373186 3.402702 1.082498 7.144345 2.154809 8.521641 5.534289 4.585160 6.097231 5.169752 4.596368 6.172799 4.698926 2.457872 6.885148 7.226701 6.003581 4.298946 0.000000 6.876404 9.105510 2.130973 3.233614 2.155149 3.866355 3.715904 2.858112 5.012870 5.183071 6.284503 5.153814 5.654813 7.408322 6.454682 1.078958 7.459770 3.158343 4.432858 3.509365 3.200050 3.646370 2.521691 5.637120 5.835055 4.450888 6.740798 5.366573 5.571093 8.369705 6.829464 0.000000 6.664356 10.945323 3.135794 2.103062 2.153678 5.061704 5.316264 4.483752 6.484347 6.275966 7.159447 7.424121 6.927793 8.520810 8.743196 3.143121 9.212553 1.079479 4.631421 5.967969 4.479466 4.748973 5.190558 5.953518 7.154653 7.261035 7.745196 6.334712 7.479568 9.138184 9.507933 4.172557 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9661,-.8696,2.5;5.2011,-.4147,-.8158;-2.9656,-.9618,-.6439;-3.5046,-1.3805,.5299;-5.1244,-.6607,-.868;-.8097,.076,.0479;-1.2968,1.5145,-.2112;-1.5218,-.9538,-.8547;.6918,-.0669,-.1325;-.6802,2.546,.7384;1.5653,-.4711,.8836;1.2743,.2214,-1.3753;-1.2101,3.9591,.4895;2.9421,-.5816,.693;2.6408,.121,-1.6049;-3.9435,-.5336,-1.4598;3.4619,-.2808,-.5575;-4.7992,-1.1825,.3453;-1.066,-.1796,1.0762;-1.0882,1.7952,-1.2507;-2.3858,1.5348,-.0963;-1.1474,-1.9586,-.6517;-1.3594,-.7322,-1.9106;-.8903,2.25,1.773;.4102,2.5399,.6309;.6369,.5406,-2.1917;-.7602,4.68,1.1791;-2.2964,4.0035,.6228;-.9866,4.2902,-.5306;3.5871,-.8938,1.5031;3.0571,.3527,-2.5769;-3.7527,-.1487,-2.4495;-5.527,-1.4242,1.1051; 0.5578936 0.1647142 0.1605544 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 502 RedAO= T EigKep= 2.61D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.28D-07 NBFU= 499 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 512 512 512 512 512 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.35058916610 -1589.35058917 1 1.584188286903e+03 -6.751878730485e+03 2.072398280757e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT539.600S 2021-07-27T22:21:14.000 -101.56313 -101.56175 -14.40569 -14.34470 -14.31391 -10.25143 -10.24947 -10.24217 -10.22372 -10.22075 -10.20526 -10.20002 -10.19409 -10.19309 -10.19020 -10.16532 -10.15979 -10.15152 -9.47768 -9.47651 -7.24220 -7.24098 -7.23257 -7.23221 -7.23143 -7.23100 -1.08921 -0.91798 -0.91272 -0.88121 -0.85506 -0.83869 -0.81065 -0.76905 -0.75652 -0.73464 -0.69571 -0.64452 -0.63537 -0.62816 -0.60275 -0.59329 -0.57441 -0.54217 -0.52038 -0.50370 -0.49007 -0.46903 -0.46638 -0.46361 -0.44593 -0.44210 -0.43146 -0.42834 -0.42271 -0.40887 -0.40486 -0.39323 -0.38485 -0.37067 -0.36733 -0.35457 -0.34419 -0.33520 -0.33138 -0.32800 -0.32752 -0.32522 -0.31684 -0.29849 -0.29458 -0.27715 -0.26814 -0.25330 -0.03692 -0.03269 -0.01108 -0.00887 0.00391 0.01240 0.01545 0.01951 0.02398 0.02630 0.03547 0.03831 0.04271 0.04502 0.04785 0.05232 0.05666 0.05878 0.06102 0.06589 0.07557 0.07789 0.08321 0.08454 0.08747 0.08996 0.09758 0.09957 0.10460 0.10766 0.11164 0.11352 0.11749 0.12209 0.12383 0.12791 0.13208 0.13427 0.13937 0.14337 0.14764 0.15262 0.15883 0.15969 0.16171 0.16704 0.16886 0.17244 0.17737 0.17840 0.18724 0.18863 0.19221 0.19409 0.19840 0.20288 0.20420 0.20781 0.20948 0.21099 0.21244 0.21701 0.21900 0.22531 0.22729 0.22792 0.23162 0.23465 0.23858 0.24293 0.24750 0.25076 0.25443 0.25568 0.25970 0.26152 0.26266 0.26403 0.26888 0.27239 0.27463 0.28142 0.28586 0.28925 0.29949 0.30266 0.30781 0.30962 0.31235 0.31643 0.32477 0.32692 0.33142 0.33630 0.34000 0.35037 0.35442 0.36183 0.36878 0.37812 0.38468 0.40250 0.41798 0.42287 0.42692 0.43438 0.43845 0.44422 0.45216 0.45913 0.46250 0.46423 0.48051 0.48648 0.49586 0.50487 0.50986 0.51979 0.52604 0.55136 0.55453 0.55980 0.57079 0.57448 0.57694 0.58530 0.58830 0.59478 0.60563 0.61070 0.61719 0.62114 0.62323 0.62970 0.63812 0.64695 0.65503 0.66319 0.66677 0.67085 0.67482 0.68463 0.68809 0.69379 0.70008 0.70518 0.71635 0.71983 0.72353 0.73085 0.73242 0.73999 0.74901 0.75985 0.77071 0.77352 0.77873 0.78542 0.78964 0.80157 0.80623 0.82708 0.83303 0.83884 0.85096 0.85506 0.86051 0.86154 0.86443 0.87008 0.87607 0.88178 0.89665 0.89751 0.90068 0.91032 0.92515 0.92682 0.93176 0.93500 0.94365 0.95310 0.96182 0.96882 0.97424 0.98072 0.98742 0.99839 1.00535 1.01620 1.02937 1.03379 1.04501 1.05127 1.07728 1.08806 1.09748 1.10227 1.10615 1.13658 1.15792 1.17071 1.18424 1.19488 1.19832 1.21475 1.22010 1.24432 1.25648 1.26719 1.28673 1.29846 1.30898 1.32002 1.32614 1.32958 1.33567 1.34245 1.36032 1.38507 1.41797 1.46329 1.46931 1.47520 1.48846 1.51391 1.51967 1.52999 1.53847 1.54552 1.55224 1.56944 1.57161 1.58226 1.60056 1.60617 1.61308 1.61688 1.62651 1.63942 1.65683 1.66242 1.66484 1.67232 1.68982 1.69081 1.70959 1.72716 1.72961 1.74317 1.74665 1.75005 1.76316 1.76928 1.78041 1.78820 1.80643 1.82206 1.82945 1.84373 1.85523 1.86520 1.87140 1.88841 1.91314 1.92414 1.92966 1.94031 1.94636 1.95729 1.98404 1.98716 1.99527 2.01365 2.01872 2.03839 2.04890 2.07538 2.09125 2.09693 2.13826 2.14493 2.16335 2.17629 2.19952 2.20644 2.22332 2.24577 2.26011 2.27431 2.27848 2.28703 2.29908 2.30895 2.31528 2.33887 2.34296 2.36289 2.36480 2.38249 2.39802 2.41480 2.42663 2.43924 2.44578 2.45549 2.46430 2.48552 2.50663 2.51105 2.52502 2.53716 2.54449 2.56030 2.56577 2.57685 2.58588 2.59898 2.60428 2.61080 2.62947 2.64066 2.65946 2.66994 2.67236 2.68683 2.69153 2.70504 2.71049 2.71153 2.73806 2.75267 2.76585 2.77503 2.78334 2.78955 2.79667 2.81264 2.82207 2.82760 2.83794 2.84852 2.86037 2.88443 2.89846 2.90854 2.92108 2.93258 2.93784 2.95381 2.96846 2.99396 3.01820 3.03693 3.07293 3.08920 3.11289 3.12353 3.13185 3.18584 3.19757 3.20727 3.23946 3.26398 3.36000 3.40559 3.44169 3.50899 3.52943 3.54476 3.56543 3.64083 3.66170 3.68281 3.78218 3.80166 3.80641 3.81789 3.82403 3.83630 3.84378 3.86003 3.88884 3.92386 3.98865 4.04320 4.07663 4.12711 4.14934 4.17763 4.28186 4.34298 4.38815 4.45899 4.63061 4.80989 4.82405 5.08815 5.44262 9.76749 9.81943 23.49591 23.84976 23.87342 23.88165 23.90425 23.92995 23.93847 23.94572 23.96501 23.98719 24.03731 24.06841 24.15539 25.82602 25.92434 26.10154 26.28647 26.58114 26.72470 35.47253 35.53565 35.67002 215.75816 215.82012 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.182831 0.367953 0.100834 -0.227610 -0.272991 0.321401 -0.502439 -0.681359 0.426566 -0.413104 -0.384774 -0.459899 -0.679873 -0.072435 -0.884849 -0.017996 0.684230 -0.043492 0.174021 0.152586 0.172970 0.209078 0.195590 0.157193 0.160103 0.169384 0.148091 0.144453 0.142083 0.194744 0.182048 0.181450 0.173209 0.00000 1.9640 1.6184 -3.4509 4.2878 -155.6046 -125.2703 -115.2814 -2.6179 -1.1705 0.0724 -23.5525 6.7819 16.7707 -2.6179 -1.1705 0.0724 122.9347 -5.0903 -24.5428 6.3893 9.3198 53.4358 -0.3897 4.0926 0.9279 -2.0304 -7924.6922 -1609.3090 -1095.4218 -24.8462 -284.2876 -0.9246 6.0117 3.6384 -20.6801 -1423.1708 -1277.7226 -459.7237 -65.6660 1.0729 1.7738 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ22 PAULAPLA 2021-07-27T00:00:00.000 0 Wavefunction penconazoleCONF37 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3505892 RMSD=1.609e-09 Dipole=0.3036261,0.9587537,-1.3544195 Quadrupole=-3.70145,-8.2880868,11.9895369,-11.1403207,-2.8512922,-1.7315142 PG=C01 [X(C13H15Cl2N3)] 0 0.8287894917 0.1379927056 2.6162923229 0 3.9797364623 3.3712625718 -0.342377906 0 -1.3724664028 -2.8048704584 -0.8253716459 0 -1.6367465573 -3.4493974352 0.3401199821 0 -3.0572228106 -4.1311968051 -1.2766033482 0 -0.6967444499 -0.5249636961 -0.0844604905 0 -2.0022169962 0.1347531221 -0.5681248094 0 -0.3364998549 -1.7804477561 -0.9068477406 0 0.4802277416 0.4349791725 -0.1113274772 0 -2.4374995815 1.3249558273 0.2919532734 0 1.217230797 0.7986619675 1.0215713102 0 0.8767201457 1.0166480179 -1.3243664602 0 -3.7567676258 1.9367734911 -0.1822082913 0 2.2859168326 1.6926306854 0.9694328819 0 1.93713384 1.9093481879 -1.4172306783 0 -2.2298249153 -3.2201478705 -1.7728427745 0 2.6310038009 2.2384397134 -0.2583406994 0 -2.6516548251 -4.2339417844 0.0177044774 0 -0.855078649 -0.8581310842 0.9414321941 0 -1.8930722618 0.4514274892 -1.6124755866 0 -2.7951943074 -0.6206101054 -0.5536649924 0 0.59587754 -2.2164222003 -0.5440940878 0 -0.215831252 -1.5386512746 -1.9638513116 0 -2.5363690948 0.9963473149 1.3333525064 0 -1.6546563321 2.0915514526 0.2831587337 0 0.3334685309 0.7662832407 -2.2281759072 0 -4.0517653966 2.7827193916 0.4462728539 0 -4.5674407776 1.2007755977 -0.1524594785 0 -3.675358675 2.2999553257 -1.2125379143 0 2.8305151923 1.9532627015 1.8668113222 0 2.2154063344 2.3408536795 -2.3702104002 0 -2.2135073888 -2.8414136529 -2.7830133881 0 -3.1080526887 -4.8993521399 0.7347850707 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8288,.138,2.6163;3.9797,3.3713,-.3424;-1.3725,-2.8049,-.8254;-1.6367,-3.4494,.3401;-3.0572,-4.1312,-1.2766;-.6967,-.525,-.0845;-2.0022,.1348,-.5681;-.3365,-1.7804,-.9068;.4802,.435,-.1113;-2.4375,1.325,.292;1.2172,.7987,1.0216;.8767,1.0166,-1.3244;-3.7568,1.9368,-.1822;2.2859,1.6926,.9694;1.9371,1.9093,-1.4172;-2.2298,-3.2201,-1.7728;2.631,2.2384,-.2583;-2.6517,-4.2339,.0177;-.8551,-.8581,.9414;-1.8931,.4514,-1.6125;-2.7952,-.6206,-.5537;.5959,-2.2164,-.5441;-.2158,-1.5387,-1.9639;-2.5364,.9963,1.3334;-1.6547,2.0916,.2832;.3335,.7663,-2.2282;-4.0518,2.7827,.4463;-4.5674,1.2008,-.1525;-3.6754,2.3,-1.2125;2.8305,1.9533,1.8668;2.2154,2.3409,-2.3702;-2.2135,-2.8414,-2.783;-3.1081,-4.8994,.7348; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF37/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum penconazole CONF37 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1505.9832825385 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0357726912 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.397799 0.000000 5.034980 8.186817 0.000000 4.912148 8.861833 1.357803 0.000000 6.962881 10.328527 2.191154 2.257520 0.000000 3.171881 6.092337 2.490688 3.100997 4.471910 0.000000 4.260883 6.805125 3.017308 3.715456 4.451214 1.540590 0.000000 4.177419 6.744527 1.459214 2.455802 3.614564 1.543482 2.560731 0.000000 2.765792 4.574025 3.799863 4.446770 5.892486 1.519038 2.541915 2.491588 0.000000 4.180918 6.765402 4.408875 4.841278 5.710869 2.567901 1.531596 3.936350 3.076983 0.000000 1.769323 4.013735 4.806576 5.162903 6.917808 2.576547 3.651404 3.575568 1.399606 3.763825 0.000000 4.037713 4.017116 4.462268 5.388283 6.479081 2.527790 3.104500 3.077332 1.402501 3.700216 2.380523 0.000000 5.665205 7.870001 5.346189 5.811898 6.205427 3.928543 2.544535 5.103045 4.495836 1.529581 5.242618 4.860079 0.000000 2.693003 2.721705 6.068987 6.497982 8.216495 3.863248 4.814474 4.739174 2.451580 4.785899 1.394270 2.775663 6.156291 0.000000 4.542624 2.732165 5.790303 6.676605 7.839104 3.826155 4.403255 4.364000 2.449841 4.732889 2.774822 1.389250 5.826366 2.421731 0.000000 6.316386 9.167965 1.343585 2.206560 1.326971 3.530579 3.571906 2.531277 4.844066 4.996447 5.986800 5.272778 5.608521 7.214388 6.618288 0.000000 3.990410 1.763357 6.464076 7.136059 8.600294 4.329035 5.097862 5.037668 2.810680 5.179479 2.389537 2.388869 6.395344 1.387235 1.390246 7.464419 0.000000 6.162789 10.096739 2.095076 1.322687 1.360248 4.193880 4.455386 3.497767 5.623536 5.569777 6.426751 6.466783 6.272078 7.772365 7.801028 2.100423 8.359091 0.000000 2.575428 6.550678 2.679381 2.772588 4.525713 1.090195 2.140212 2.129726 2.136230 2.773400 2.654402 3.412883 4.182566 4.046359 4.584614 3.851797 4.814663 3.934089 0.000000 5.038775 6.680454 3.390286 4.369756 4.740095 2.172411 1.096751 2.811067 2.808250 2.164787 4.090570 2.841519 2.779438 5.066635 4.102942 3.690472 5.049194 5.018528 3.052019 0.000000 4.874153 7.866345 2.620872 3.184790 3.593817 2.152392 1.095261 2.741376 3.469628 2.151335 4.538200 4.093599 2.757320 5.786934 5.435197 2.926369 6.140440 3.661043 2.460850 1.756180 0.000000 3.947855 6.535550 2.073588 2.699384 4.189042 2.177881 3.504097 1.091326 2.688976 4.737268 3.453711 3.337730 6.027065 4.519700 4.425304 3.240661 4.906036 3.864255 2.481334 3.801806 3.747810 0.000000 4.987994 6.658770 2.058459 3.313342 3.907315 2.188824 2.817713 1.091001 2.794917 4.269041 4.053326 2.851695 5.271723 5.030316 4.101555 2.630606 5.027887 4.138163 3.051625 2.626217 3.079698 1.770298 0.000000 3.702297 7.134979 4.523717 4.643326 5.777098 2.776473 2.154827 4.191481 3.391473 1.096481 3.771710 4.325859 2.161180 4.885866 5.330245 5.246070 5.547794 5.394455 2.533659 3.064094 2.498475 4.863914 4.762632 0.000000 3.927774 5.811655 5.028262 5.541271 6.566784 2.810497 2.162069 4.259816 2.730857 1.095714 3.234896 3.185502 2.158563 4.019730 3.978125 5.724693 4.322231 6.409082 3.126224 2.517991 3.058908 4.930303 4.505291 1.754935 0.000000 4.910088 4.861833 4.198954 5.315059 6.032213 2.706321 2.934285 2.946287 2.147638 3.787008 3.367928 1.083825 4.720812 3.859388 2.129782 4.761243 3.365437 6.241570 3.754701 2.331460 3.809986 3.435334 2.384181 4.579671 3.466378 0.000000 5.960149 8.091562 6.325890 6.684524 7.194418 4.741161 3.498768 6.037932 5.134371 2.180537 5.659485 5.526675 1.094366 6.451992 6.332641 6.654198 6.741819 7.167811 4.870296 3.785938 3.763177 6.897306 6.260777 2.504888 2.500090 5.518058 0.000000 6.157499 8.820506 5.167772 5.518669 5.654590 4.238525 2.808835 5.230455 5.105594 2.179351 5.916288 5.571908 1.095340 6.961973 6.664174 5.256867 7.273621 5.765010 4.383757 3.137741 2.572794 6.204069 5.451798 2.524813 3.076940 5.340065 1.768318 0.000000 6.294551 7.778519 5.613596 6.294580 6.461108 4.257331 2.811187 5.281204 4.686118 2.178626 5.584134 4.730836 1.095494 6.377040 5.629791 5.733677 6.378439 6.727056 4.750482 2.598759 3.120658 6.252035 5.221849 3.078677 2.522653 4.410710 1.768162 1.768551 0.000000 2.804253 2.865650 6.895849 7.174674 9.031454 4.731874 5.708870 5.627056 3.426670 5.534160 2.156437 3.857224 6.898627 1.081575 3.403673 8.100512 2.153463 8.470825 4.726930 6.055842 6.643202 5.309646 6.012293 5.477564 4.758555 4.940960 7.076137 7.705417 7.206177 0.000000 5.624990 2.878664 6.460483 7.464046 8.419266 4.681686 5.089473 5.063475 3.427208 5.456070 3.857317 2.153925 6.373186 3.402702 1.082498 7.144345 2.154809 8.521641 5.534289 4.585160 6.097231 5.169752 4.596368 6.172799 4.698926 2.457872 6.885148 7.226701 6.003581 4.298946 0.000000 6.876404 9.105510 2.130973 3.233614 2.155149 3.866355 3.715904 2.858112 5.012870 5.183071 6.284503 5.153814 5.654813 7.408322 6.454682 1.078958 7.459770 3.158343 4.432858 3.509365 3.200050 3.646370 2.521691 5.637120 5.835055 4.450888 6.740798 5.366573 5.571093 8.369705 6.829464 0.000000 6.664356 10.945323 3.135794 2.103062 2.153678 5.061704 5.316264 4.483752 6.484347 6.275966 7.159447 7.424121 6.927793 8.520810 8.743196 3.143121 9.212553 1.079479 4.631421 5.967969 4.479466 4.748973 5.190558 5.953518 7.154653 7.261035 7.745196 6.334712 7.479568 9.138184 9.507933 4.172557 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9661,-.8696,2.5;5.2011,-.4147,-.8158;-2.9656,-.9618,-.6439;-3.5046,-1.3805,.5299;-5.1244,-.6607,-.868;-.8097,.076,.0479;-1.2968,1.5145,-.2112;-1.5218,-.9538,-.8547;.6918,-.0669,-.1325;-.6802,2.546,.7384;1.5653,-.4711,.8836;1.2743,.2214,-1.3753;-1.2101,3.9591,.4895;2.9421,-.5816,.693;2.6408,.121,-1.6049;-3.9435,-.5336,-1.4598;3.4619,-.2808,-.5575;-4.7992,-1.1825,.3453;-1.066,-.1796,1.0762;-1.0882,1.7952,-1.2507;-2.3858,1.5348,-.0963;-1.1474,-1.9586,-.6517;-1.3594,-.7322,-1.9106;-.8903,2.25,1.773;.4102,2.5399,.6309;.6369,.5406,-2.1917;-.7602,4.68,1.1791;-2.2964,4.0035,.6228;-.9866,4.2902,-.5306;3.5871,-.8938,1.5031;3.0571,.3527,-2.5769;-3.7527,-.1487,-2.4495;-5.527,-1.4242,1.1051; 0.5578936 0.1647142 0.1605544 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 502 RedAO= T EigKep= 2.61D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.28D-07 NBFU= 499 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 512 512 512 512 512 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.35058916610 -1589.35058917 1 1.584188286903e+03 -6.751878730485e+03 2.072398280757e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9714 249.39 0.0156 0.000 73 75 -0.13257 73 76 0.35379 74 75 0.57128 74 76 0.15065 -1589.16789306 2 Singlet-A 5.4979 225.51 0.1881 0.000 73 75 -0.32848 74 75 -0.20201 74 76 0.58550 3 Singlet-A 5.6426 219.73 0.0000 0.000 74 77 0.43195 74 78 0.54151 4 Singlet-A 5.9723 207.60 0.1504 0.000 72 75 0.54169 73 75 -0.17902 73 76 0.30030 74 75 -0.21068 74 76 -0.15304 5 Singlet-A 5.9991 206.67 0.0210 0.000 73 77 0.40674 73 78 0.51357 6 Singlet-A 6.0100 206.30 0.3669 0.000 72 76 -0.25854 73 75 0.44160 73 76 0.20867 73 78 0.13813 74 76 0.21834 74 77 0.24202 74 78 -0.18930 7 Singlet-A 6.0744 204.11 0.0264 0.000 72 75 -0.12609 72 76 0.28497 73 75 -0.17678 74 76 -0.10660 74 77 0.45719 74 78 -0.34671 74 79 0.10937 8 Singlet-A 6.1368 202.03 0.3436 0.000 72 75 0.41821 72 76 0.18554 73 75 0.17259 73 76 -0.41011 74 75 0.21021 74 76 0.14708 9 Singlet-A 6.1891 200.33 0.3015 0.000 72 76 0.54585 73 75 0.24086 73 76 0.20343 74 75 -0.15193 74 76 0.11586 74 77 -0.11709 74 79 -0.14057 10 Singlet-A 6.2773 197.51 0.0196 0.000 71 77 0.10161 74 78 0.12337 74 79 0.63422 74 80 -0.13240 PT24009.100S 2021-07-27T22:46:20.000 -101.56313 -101.56175 -14.40569 -14.34470 -14.31391 -10.25143 -10.24947 -10.24217 -10.22372 -10.22075 -10.20526 -10.20002 -10.19409 -10.19309 -10.19020 -10.16532 -10.15979 -10.15152 -9.47768 -9.47651 -7.24220 -7.24098 -7.23257 -7.23221 -7.23143 -7.23100 -1.08921 -0.91798 -0.91272 -0.88121 -0.85506 -0.83869 -0.81065 -0.76905 -0.75652 -0.73464 -0.69571 -0.64452 -0.63537 -0.62816 -0.60275 -0.59329 -0.57441 -0.54217 -0.52038 -0.50370 -0.49007 -0.46903 -0.46638 -0.46361 -0.44593 -0.44210 -0.43146 -0.42834 -0.42271 -0.40887 -0.40486 -0.39323 -0.38485 -0.37067 -0.36733 -0.35457 -0.34419 -0.33520 -0.33138 -0.32800 -0.32752 -0.32522 -0.31684 -0.29849 -0.29458 -0.27715 -0.26814 -0.25330 -0.03692 -0.03269 -0.01108 -0.00887 0.00391 0.01240 0.01545 0.01951 0.02398 0.02630 0.03547 0.03831 0.04271 0.04502 0.04785 0.05232 0.05666 0.05878 0.06102 0.06589 0.07557 0.07789 0.08321 0.08454 0.08747 0.08996 0.09758 0.09957 0.10460 0.10766 0.11164 0.11352 0.11749 0.12209 0.12383 0.12791 0.13208 0.13427 0.13937 0.14337 0.14764 0.15262 0.15883 0.15969 0.16171 0.16704 0.16886 0.17244 0.17737 0.17840 0.18724 0.18863 0.19221 0.19409 0.19840 0.20288 0.20420 0.20781 0.20948 0.21099 0.21244 0.21701 0.21900 0.22531 0.22729 0.22792 0.23162 0.23465 0.23858 0.24293 0.24750 0.25076 0.25443 0.25568 0.25970 0.26152 0.26266 0.26403 0.26888 0.27239 0.27463 0.28142 0.28586 0.28925 0.29949 0.30266 0.30781 0.30962 0.31235 0.31643 0.32477 0.32692 0.33142 0.33630 0.34000 0.35037 0.35442 0.36183 0.36878 0.37812 0.38468 0.40250 0.41798 0.42287 0.42692 0.43438 0.43845 0.44422 0.45216 0.45913 0.46250 0.46423 0.48051 0.48648 0.49586 0.50487 0.50986 0.51979 0.52604 0.55136 0.55453 0.55980 0.57079 0.57448 0.57694 0.58530 0.58830 0.59478 0.60563 0.61070 0.61719 0.62114 0.62323 0.62970 0.63812 0.64695 0.65503 0.66319 0.66677 0.67085 0.67482 0.68463 0.68809 0.69379 0.70008 0.70518 0.71635 0.71983 0.72353 0.73085 0.73242 0.73999 0.74901 0.75985 0.77071 0.77352 0.77873 0.78542 0.78964 0.80157 0.80623 0.82708 0.83303 0.83884 0.85096 0.85506 0.86051 0.86154 0.86443 0.87008 0.87607 0.88178 0.89665 0.89751 0.90068 0.91032 0.92515 0.92682 0.93176 0.93500 0.94365 0.95310 0.96182 0.96882 0.97424 0.98072 0.98742 0.99839 1.00535 1.01620 1.02937 1.03379 1.04501 1.05127 1.07728 1.08806 1.09748 1.10227 1.10615 1.13658 1.15792 1.17071 1.18424 1.19488 1.19832 1.21475 1.22010 1.24432 1.25648 1.26719 1.28673 1.29846 1.30898 1.32002 1.32614 1.32958 1.33567 1.34245 1.36032 1.38507 1.41797 1.46329 1.46931 1.47520 1.48846 1.51391 1.51967 1.52999 1.53847 1.54552 1.55224 1.56944 1.57161 1.58226 1.60056 1.60617 1.61308 1.61688 1.62651 1.63942 1.65683 1.66242 1.66484 1.67232 1.68982 1.69081 1.70959 1.72716 1.72961 1.74317 1.74665 1.75005 1.76316 1.76928 1.78041 1.78820 1.80643 1.82206 1.82945 1.84373 1.85523 1.86520 1.87140 1.88841 1.91314 1.92414 1.92966 1.94031 1.94636 1.95729 1.98404 1.98716 1.99527 2.01365 2.01872 2.03839 2.04890 2.07538 2.09125 2.09693 2.13826 2.14493 2.16335 2.17629 2.19952 2.20644 2.22332 2.24577 2.26011 2.27431 2.27848 2.28703 2.29908 2.30895 2.31528 2.33887 2.34296 2.36289 2.36480 2.38249 2.39802 2.41480 2.42663 2.43924 2.44578 2.45549 2.46430 2.48552 2.50663 2.51105 2.52502 2.53716 2.54449 2.56030 2.56577 2.57685 2.58588 2.59898 2.60428 2.61080 2.62947 2.64066 2.65946 2.66994 2.67236 2.68683 2.69153 2.70504 2.71049 2.71153 2.73806 2.75267 2.76585 2.77503 2.78334 2.78955 2.79667 2.81264 2.82207 2.82760 2.83794 2.84852 2.86037 2.88443 2.89846 2.90854 2.92108 2.93258 2.93784 2.95381 2.96846 2.99396 3.01820 3.03693 3.07293 3.08920 3.11289 3.12353 3.13185 3.18584 3.19757 3.20727 3.23946 3.26398 3.36000 3.40559 3.44169 3.50899 3.52943 3.54476 3.56543 3.64083 3.66170 3.68281 3.78218 3.80166 3.80641 3.81789 3.82403 3.83630 3.84378 3.86003 3.88884 3.92386 3.98865 4.04320 4.07663 4.12711 4.14934 4.17763 4.28186 4.34298 4.38815 4.45899 4.63061 4.80989 4.82405 5.08815 5.44262 9.76749 9.81943 23.49591 23.84976 23.87342 23.88165 23.90425 23.92995 23.93847 23.94572 23.96501 23.98719 24.03731 24.06841 24.15539 25.82602 25.92434 26.10154 26.28647 26.58114 26.72470 35.47253 35.53565 35.67002 215.75816 215.82012 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.182831 0.367953 0.100834 -0.227610 -0.272991 0.321401 -0.502439 -0.681359 0.426566 -0.413104 -0.384774 -0.459899 -0.679873 -0.072435 -0.884849 -0.017996 0.684230 -0.043492 0.174021 0.152586 0.172970 0.209078 0.195590 0.157193 0.160103 0.169384 0.148091 0.144453 0.142083 0.194744 0.182048 0.181450 0.173209 -0.00000 1.9640 1.6184 -3.4509 4.2878 -155.6046 -125.2703 -115.2814 -2.6179 -1.1705 0.0724 -23.5525 6.7819 16.7707 -2.6179 -1.1705 0.0724 122.9347 -5.0903 -24.5428 6.3893 9.3198 53.4358 -0.3897 4.0926 0.9279 -2.0304 -7924.6922 -1609.3090 -1095.4218 -24.8462 -284.2876 -0.9246 6.0117 3.6384 -20.6801 -1423.1708 -1277.7226 -459.7237 -65.6660 1.0729 1.7738 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ22 PAULAPLA 2021-07-27T00:00:00.000 0 Electronic spectrum penconazole CONF37 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3505892 RMSD=1.357e-09 PG=C01 [X(C13H15Cl2N3)] 0 0.8287894917 0.1379927056 2.6162923229 0 3.9797364623 3.3712625718 -0.342377906 0 -1.3724664028 -2.8048704584 -0.8253716459 0 -1.6367465573 -3.4493974352 0.3401199821 0 -3.0572228106 -4.1311968051 -1.2766033482 0 -0.6967444499 -0.5249636961 -0.0844604905 0 -2.0022169962 0.1347531221 -0.5681248094 0 -0.3364998549 -1.7804477561 -0.9068477406 0 0.4802277416 0.4349791725 -0.1113274772 0 -2.4374995815 1.3249558273 0.2919532734 0 1.217230797 0.7986619675 1.0215713102 0 0.8767201457 1.0166480179 -1.3243664602 0 -3.7567676258 1.9367734911 -0.1822082913 0 2.2859168326 1.6926306854 0.9694328819 0 1.93713384 1.9093481879 -1.4172306783 0 -2.2298249153 -3.2201478705 -1.7728427745 0 2.6310038009 2.2384397134 -0.2583406994 0 -2.6516548251 -4.2339417844 0.0177044774 0 -0.855078649 -0.8581310842 0.9414321941 0 -1.8930722618 0.4514274892 -1.6124755866 0 -2.7951943074 -0.6206101054 -0.5536649924 0 0.59587754 -2.2164222003 -0.5440940878 0 -0.215831252 -1.5386512746 -1.9638513116 0 -2.5363690948 0.9963473149 1.3333525064 0 -1.6546563321 2.0915514526 0.2831587337 0 0.3334685309 0.7662832407 -2.2281759072 0 -4.0517653966 2.7827193916 0.4462728539 0 -4.5674407776 1.2007755977 -0.1524594785 0 -3.675358675 2.2999553257 -1.2125379143 0 2.8305151923 1.9532627015 1.8668113222 0 2.2154063344 2.3408536795 -2.3702104002 0 -2.2135073888 -2.8414136529 -2.7830133881 0 -3.1080526887 -4.8993521399 0.7347850707 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8288,.138,2.6163;3.9797,3.3713,-.3424;-1.3725,-2.8049,-.8254;-1.6367,-3.4494,.3401;-3.0572,-4.1312,-1.2766;-.6967,-.525,-.0845;-2.0022,.1348,-.5681;-.3365,-1.7804,-.9068;.4802,.435,-.1113;-2.4375,1.325,.292;1.2172,.7987,1.0216;.8767,1.0166,-1.3244;-3.7568,1.9368,-.1822;2.2859,1.6926,.9694;1.9371,1.9093,-1.4172;-2.2298,-3.2201,-1.7728;2.631,2.2384,-.2583;-2.6517,-4.2339,.0177;-.8551,-.8581,.9414;-1.8931,.4514,-1.6125;-2.7952,-.6206,-.5537;.5959,-2.2164,-.5441;-.2158,-1.5387,-1.9639;-2.5364,.9963,1.3334;-1.6547,2.0916,.2832;.3335,.7663,-2.2282;-4.0518,2.7827,.4463;-4.5674,1.2008,-.1525;-3.6754,2.3,-1.2125;2.8305,1.9533,1.8668;2.2154,2.3409,-2.3702;-2.2135,-2.8414,-2.783;-3.1081,-4.8994,.7348; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF37/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point penconazole CONF37 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 961 A 853 A 853 1243 961 74 74 1505.9832825385 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0357726912 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.397799 0.000000 5.034980 8.186817 0.000000 4.912148 8.861833 1.357803 0.000000 6.962881 10.328527 2.191154 2.257520 0.000000 3.171881 6.092337 2.490688 3.100997 4.471910 0.000000 4.260883 6.805125 3.017308 3.715456 4.451214 1.540590 0.000000 4.177419 6.744527 1.459214 2.455802 3.614564 1.543482 2.560731 0.000000 2.765792 4.574025 3.799863 4.446770 5.892486 1.519038 2.541915 2.491588 0.000000 4.180918 6.765402 4.408875 4.841278 5.710869 2.567901 1.531596 3.936350 3.076983 0.000000 1.769323 4.013735 4.806576 5.162903 6.917808 2.576547 3.651404 3.575568 1.399606 3.763825 0.000000 4.037713 4.017116 4.462268 5.388283 6.479081 2.527790 3.104500 3.077332 1.402501 3.700216 2.380523 0.000000 5.665205 7.870001 5.346189 5.811898 6.205427 3.928543 2.544535 5.103045 4.495836 1.529581 5.242618 4.860079 0.000000 2.693003 2.721705 6.068987 6.497982 8.216495 3.863248 4.814474 4.739174 2.451580 4.785899 1.394270 2.775663 6.156291 0.000000 4.542624 2.732165 5.790303 6.676605 7.839104 3.826155 4.403255 4.364000 2.449841 4.732889 2.774822 1.389250 5.826366 2.421731 0.000000 6.316386 9.167965 1.343585 2.206560 1.326971 3.530579 3.571906 2.531277 4.844066 4.996447 5.986800 5.272778 5.608521 7.214388 6.618288 0.000000 3.990410 1.763357 6.464076 7.136059 8.600294 4.329035 5.097862 5.037668 2.810680 5.179479 2.389537 2.388869 6.395344 1.387235 1.390246 7.464419 0.000000 6.162789 10.096739 2.095076 1.322687 1.360248 4.193880 4.455386 3.497767 5.623536 5.569777 6.426751 6.466783 6.272078 7.772365 7.801028 2.100423 8.359091 0.000000 2.575428 6.550678 2.679381 2.772588 4.525713 1.090195 2.140212 2.129726 2.136230 2.773400 2.654402 3.412883 4.182566 4.046359 4.584614 3.851797 4.814663 3.934089 0.000000 5.038775 6.680454 3.390286 4.369756 4.740095 2.172411 1.096751 2.811067 2.808250 2.164787 4.090570 2.841519 2.779438 5.066635 4.102942 3.690472 5.049194 5.018528 3.052019 0.000000 4.874153 7.866345 2.620872 3.184790 3.593817 2.152392 1.095261 2.741376 3.469628 2.151335 4.538200 4.093599 2.757320 5.786934 5.435197 2.926369 6.140440 3.661043 2.460850 1.756180 0.000000 3.947855 6.535550 2.073588 2.699384 4.189042 2.177881 3.504097 1.091326 2.688976 4.737268 3.453711 3.337730 6.027065 4.519700 4.425304 3.240661 4.906036 3.864255 2.481334 3.801806 3.747810 0.000000 4.987994 6.658770 2.058459 3.313342 3.907315 2.188824 2.817713 1.091001 2.794917 4.269041 4.053326 2.851695 5.271723 5.030316 4.101555 2.630606 5.027887 4.138163 3.051625 2.626217 3.079698 1.770298 0.000000 3.702297 7.134979 4.523717 4.643326 5.777098 2.776473 2.154827 4.191481 3.391473 1.096481 3.771710 4.325859 2.161180 4.885866 5.330245 5.246070 5.547794 5.394455 2.533659 3.064094 2.498475 4.863914 4.762632 0.000000 3.927774 5.811655 5.028262 5.541271 6.566784 2.810497 2.162069 4.259816 2.730857 1.095714 3.234896 3.185502 2.158563 4.019730 3.978125 5.724693 4.322231 6.409082 3.126224 2.517991 3.058908 4.930303 4.505291 1.754935 0.000000 4.910088 4.861833 4.198954 5.315059 6.032213 2.706321 2.934285 2.946287 2.147638 3.787008 3.367928 1.083825 4.720812 3.859388 2.129782 4.761243 3.365437 6.241570 3.754701 2.331460 3.809986 3.435334 2.384181 4.579671 3.466378 0.000000 5.960149 8.091562 6.325890 6.684524 7.194418 4.741161 3.498768 6.037932 5.134371 2.180537 5.659485 5.526675 1.094366 6.451992 6.332641 6.654198 6.741819 7.167811 4.870296 3.785938 3.763177 6.897306 6.260777 2.504888 2.500090 5.518058 0.000000 6.157499 8.820506 5.167772 5.518669 5.654590 4.238525 2.808835 5.230455 5.105594 2.179351 5.916288 5.571908 1.095340 6.961973 6.664174 5.256867 7.273621 5.765010 4.383757 3.137741 2.572794 6.204069 5.451798 2.524813 3.076940 5.340065 1.768318 0.000000 6.294551 7.778519 5.613596 6.294580 6.461108 4.257331 2.811187 5.281204 4.686118 2.178626 5.584134 4.730836 1.095494 6.377040 5.629791 5.733677 6.378439 6.727056 4.750482 2.598759 3.120658 6.252035 5.221849 3.078677 2.522653 4.410710 1.768162 1.768551 0.000000 2.804253 2.865650 6.895849 7.174674 9.031454 4.731874 5.708870 5.627056 3.426670 5.534160 2.156437 3.857224 6.898627 1.081575 3.403673 8.100512 2.153463 8.470825 4.726930 6.055842 6.643202 5.309646 6.012293 5.477564 4.758555 4.940960 7.076137 7.705417 7.206177 0.000000 5.624990 2.878664 6.460483 7.464046 8.419266 4.681686 5.089473 5.063475 3.427208 5.456070 3.857317 2.153925 6.373186 3.402702 1.082498 7.144345 2.154809 8.521641 5.534289 4.585160 6.097231 5.169752 4.596368 6.172799 4.698926 2.457872 6.885148 7.226701 6.003581 4.298946 0.000000 6.876404 9.105510 2.130973 3.233614 2.155149 3.866355 3.715904 2.858112 5.012870 5.183071 6.284503 5.153814 5.654813 7.408322 6.454682 1.078958 7.459770 3.158343 4.432858 3.509365 3.200050 3.646370 2.521691 5.637120 5.835055 4.450888 6.740798 5.366573 5.571093 8.369705 6.829464 0.000000 6.664356 10.945323 3.135794 2.103062 2.153678 5.061704 5.316264 4.483752 6.484347 6.275966 7.159447 7.424121 6.927793 8.520810 8.743196 3.143121 9.212553 1.079479 4.631421 5.967969 4.479466 4.748973 5.190558 5.953518 7.154653 7.261035 7.745196 6.334712 7.479568 9.138184 9.507933 4.172557 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9661,-.8696,2.5;5.2011,-.4147,-.8158;-2.9656,-.9618,-.6439;-3.5046,-1.3805,.5299;-5.1244,-.6607,-.868;-.8097,.076,.0479;-1.2968,1.5145,-.2112;-1.5218,-.9538,-.8547;.6918,-.0669,-.1325;-.6802,2.546,.7384;1.5653,-.4711,.8836;1.2743,.2214,-1.3753;-1.2101,3.9591,.4895;2.9421,-.5816,.693;2.6408,.121,-1.6049;-3.9435,-.5336,-1.4598;3.4619,-.2808,-.5575;-4.7992,-1.1825,.3453;-1.066,-.1796,1.0762;-1.0882,1.7952,-1.2507;-2.3858,1.5348,-.0963;-1.1474,-1.9586,-.6517;-1.3594,-.7322,-1.9106;-.8903,2.25,1.773;.4102,2.5399,.6309;.6369,.5406,-2.1917;-.7602,4.68,1.1791;-2.2964,4.0035,.6228;-.9866,4.2902,-.5306;3.5871,-.8938,1.5031;3.0571,.3527,-2.5769;-3.7527,-.1487,-2.4495;-5.527,-1.4242,1.1051; 0.5578936 0.1647142 0.1605544 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 853 RedAO= T EigKep= 1.14D-06 NBF= 853 NBsUse= 850 1.00D-06 EigRej= 5.80D-07 NBFU= 850 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 942 941 942 942 942 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.35460960396 -1589.40534686628 -0.050737262322 -1589.40526669285 0.000080173434 -1589.40567198658 -0.000405293727 -1589.40570353068 -0.000031544100 -1589.40570617274 -0.000002642058 -1589.40570657463 -0.000000401898 -1589.40570658749 -0.000000012859 -1589.40570659266 -0.000000005172 -1589.40570659290 -0.000000000234 -1589.40570659293 -0.000000000036 -1589.40570659297 -0.000000000037 -1589.40570659 12 1.583952320573e+03 -6.752001740856e+03 2.072702140031e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829283964 LenY= 2828359482 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT20485.300S 2021-07-27T23:07:45.000 -101.56104 -101.55968 -14.40413 -14.34320 -14.31250 -10.24935 -10.24732 -10.23971 -10.22168 -10.21884 -10.20363 -10.19800 -10.19228 -10.19137 -10.18860 -10.16417 -10.15891 -10.15048 -9.47574 -9.47457 -7.23954 -7.23833 -7.23102 -7.23065 -7.22988 -7.22943 -1.08481 -0.91492 -0.90949 -0.87795 -0.85218 -0.83613 -0.80886 -0.76785 -0.75448 -0.73240 -0.69440 -0.64285 -0.63288 -0.62618 -0.60080 -0.59210 -0.57313 -0.54051 -0.51856 -0.50156 -0.48859 -0.46739 -0.46512 -0.46209 -0.44446 -0.44023 -0.42983 -0.42690 -0.42165 -0.40808 -0.40401 -0.39197 -0.38332 -0.37008 -0.36648 -0.35364 -0.34346 -0.33455 -0.33077 -0.32743 -0.32671 -0.32480 -0.31599 -0.29756 -0.29364 -0.27598 -0.26747 -0.25246 -0.03751 -0.03369 -0.01186 -0.00946 0.00272 0.01125 0.01397 0.01864 0.02199 0.02578 0.03315 0.03667 0.04120 0.04340 0.04594 0.05091 0.05494 0.05630 0.05921 0.06427 0.07397 0.07644 0.08151 0.08292 0.08505 0.08732 0.09608 0.09750 0.10173 0.10506 0.10939 0.11070 0.11474 0.11829 0.12117 0.12411 0.12900 0.13171 0.13560 0.13908 0.14324 0.14888 0.15436 0.15564 0.15738 0.16215 0.16479 0.16667 0.17298 0.17338 0.18048 0.18351 0.18619 0.18833 0.19202 0.19651 0.19954 0.20123 0.20294 0.20513 0.20691 0.20810 0.21031 0.21563 0.21646 0.22034 0.22234 0.22983 0.23033 0.23344 0.23777 0.23967 0.24211 0.24423 0.24940 0.25172 0.25382 0.25496 0.25600 0.26067 0.26273 0.27205 0.27272 0.27700 0.28114 0.28418 0.29003 0.29088 0.29273 0.29776 0.29911 0.30849 0.31004 0.31292 0.31671 0.31893 0.32686 0.32796 0.33703 0.34241 0.34450 0.34974 0.35542 0.35629 0.36100 0.36498 0.37249 0.37458 0.37952 0.38921 0.39188 0.40124 0.40368 0.40551 0.41234 0.41348 0.41759 0.42037 0.42672 0.42743 0.43182 0.43829 0.44561 0.44803 0.45224 0.45547 0.45873 0.46500 0.47012 0.47492 0.47974 0.48363 0.49160 0.49415 0.49861 0.50375 0.51064 0.51424 0.52150 0.52512 0.53045 0.53987 0.54103 0.54731 0.54947 0.55469 0.55621 0.56269 0.56858 0.57019 0.57413 0.57709 0.58441 0.58592 0.59008 0.59517 0.59998 0.60418 0.60657 0.60912 0.61265 0.61782 0.62086 0.62238 0.63197 0.63500 0.64334 0.64698 0.64818 0.65063 0.65352 0.66085 0.66478 0.66714 0.67164 0.68065 0.68266 0.68720 0.69146 0.70226 0.70534 0.70661 0.71389 0.71724 0.72283 0.72851 0.73331 0.73957 0.74458 0.74613 0.76006 0.76298 0.76614 0.76719 0.77929 0.78310 0.79044 0.79159 0.80019 0.80572 0.80977 0.81258 0.82077 0.82553 0.83161 0.84417 0.84545 0.85389 0.86304 0.87115 0.87359 0.88001 0.89467 0.90281 0.91113 0.91536 0.92457 0.92862 0.93294 0.94539 0.95220 0.96462 0.96814 0.98420 0.98661 0.99613 0.99990 1.00518 1.00733 1.01807 1.02642 1.03012 1.04077 1.04397 1.05537 1.06167 1.06441 1.06753 1.07775 1.09025 1.09218 1.09358 1.10010 1.10143 1.11608 1.12282 1.12717 1.13207 1.13593 1.13764 1.14134 1.15058 1.15861 1.16134 1.16596 1.16953 1.17824 1.18028 1.18708 1.19069 1.19433 1.19654 1.20176 1.20709 1.21522 1.21727 1.22338 1.23007 1.23375 1.24027 1.24444 1.24898 1.25329 1.25416 1.26209 1.26698 1.27277 1.28027 1.29021 1.29536 1.29684 1.30191 1.30403 1.31257 1.31564 1.32229 1.32588 1.33469 1.33609 1.34221 1.35169 1.35859 1.36203 1.37141 1.38256 1.39113 1.39279 1.39950 1.40203 1.40564 1.41249 1.42342 1.42660 1.43730 1.44904 1.45449 1.46227 1.47543 1.47835 1.48627 1.49437 1.50196 1.51523 1.51897 1.52405 1.53055 1.54045 1.54419 1.54631 1.55696 1.55996 1.57825 1.58148 1.58782 1.59902 1.60632 1.62347 1.63083 1.63291 1.63449 1.65680 1.66940 1.67232 1.67909 1.69369 1.69940 1.70405 1.71438 1.71672 1.73371 1.73692 1.74065 1.76047 1.76142 1.77383 1.79151 1.80960 1.81928 1.82261 1.82719 1.83761 1.85110 1.86511 1.87795 1.88676 1.89609 1.91339 1.91707 1.92605 1.93672 1.94637 1.94942 1.97332 1.97608 1.97949 1.98785 1.99512 2.01606 2.02077 2.03137 2.03367 2.05245 2.05649 2.06911 2.08280 2.08798 2.10665 2.10867 2.11632 2.12525 2.13081 2.14623 2.15500 2.15739 2.17402 2.18091 2.19140 2.19997 2.21019 2.21101 2.21469 2.23296 2.23526 2.24137 2.26847 2.27241 2.28317 2.29467 2.29756 2.30353 2.31910 2.32812 2.33492 2.34566 2.35502 2.36080 2.37348 2.39091 2.39731 2.40500 2.41364 2.42448 2.44901 2.45981 2.47956 2.49567 2.50599 2.51172 2.51878 2.53844 2.56442 2.58545 2.58751 2.60756 2.64339 2.65376 2.66507 2.66832 2.69412 2.70181 2.71854 2.73879 2.75145 2.76095 2.77398 2.77868 2.79459 2.80675 2.81249 2.82184 2.82741 2.83253 2.83950 2.85165 2.86032 2.86364 2.87069 2.87398 2.87972 2.88914 2.89427 2.89958 2.91600 2.92615 2.94008 2.94546 2.94994 2.96103 2.96397 2.97425 2.98621 3.00366 3.00663 3.01571 3.02897 3.04268 3.05247 3.06408 3.07523 3.10833 3.11117 3.12878 3.13814 3.14206 3.14488 3.15482 3.16628 3.17573 3.18633 3.19506 3.20502 3.21683 3.22557 3.24157 3.25039 3.25480 3.25677 3.26335 3.27978 3.28671 3.28881 3.29925 3.30224 3.31726 3.31831 3.32690 3.34653 3.35678 3.36028 3.37206 3.37287 3.37902 3.39049 3.40171 3.41330 3.42467 3.43017 3.43646 3.45268 3.45891 3.46960 3.48663 3.50441 3.51986 3.53274 3.54601 3.56015 3.56835 3.58397 3.59359 3.60467 3.61444 3.62262 3.62955 3.64830 3.65753 3.66243 3.67835 3.68687 3.69601 3.70209 3.73289 3.73561 3.75659 3.78379 3.78910 3.79498 3.83040 3.83465 3.84935 3.86009 3.87436 3.88009 3.89057 3.90958 3.92161 3.92974 3.94742 3.96763 3.98405 4.00763 4.02051 4.02972 4.03877 4.04331 4.06562 4.09370 4.09984 4.11058 4.13638 4.14378 4.15240 4.16507 4.17451 4.18518 4.19268 4.20837 4.22473 4.23999 4.25133 4.26241 4.26508 4.29100 4.30272 4.31460 4.32226 4.33366 4.33692 4.34940 4.36550 4.37038 4.37482 4.37898 4.40060 4.41596 4.42523 4.43899 4.44279 4.45870 4.46455 4.47617 4.49745 4.51059 4.51174 4.51781 4.52545 4.54582 4.56909 4.58131 4.58916 4.59673 4.62200 4.63692 4.64431 4.65756 4.66829 4.68348 4.70854 4.72794 4.73894 4.75378 4.77112 4.78032 4.80044 4.83872 4.86393 4.88367 4.88766 4.89835 4.91239 4.93239 4.93559 4.96687 4.97019 4.97307 5.02241 5.04396 5.09845 5.10609 5.12091 5.15194 5.17777 5.20112 5.20950 5.23858 5.24498 5.25723 5.26194 5.27998 5.28529 5.30074 5.35004 5.37892 5.43471 5.46565 5.48232 5.50886 5.53289 5.57327 5.61944 5.69733 5.73727 5.76839 5.79126 5.80541 5.83239 5.84187 5.84614 5.86787 5.89225 5.91156 5.92346 5.98943 6.07082 6.13141 6.18008 6.21830 6.41434 6.55033 6.68880 7.09475 7.11856 7.15018 7.17209 7.18070 7.18372 7.20269 7.21718 7.24212 7.25165 7.26289 7.29988 7.30540 7.31458 7.32886 7.36069 7.37470 7.38232 7.39414 7.39934 7.41418 7.42685 7.43412 7.44591 7.46565 7.48323 7.53118 7.57039 7.61169 7.61936 7.63366 7.64762 7.69085 7.71600 7.77719 7.81823 7.84281 7.84673 7.86434 7.89656 7.90746 7.93148 7.95668 7.96367 7.96989 7.97858 8.01106 8.02971 8.05564 8.11929 8.14167 8.20595 8.23849 8.26195 8.29715 8.29853 8.35846 8.37971 8.41279 8.44271 8.49426 8.64911 8.76863 8.87236 9.34391 10.02472 10.08631 10.16642 10.44437 10.49024 10.53219 10.54917 10.57424 10.66397 10.70701 10.78723 10.90705 10.97377 11.09088 11.26895 11.49156 12.29140 24.02529 24.29187 24.42818 24.46344 24.53466 24.54959 24.91952 24.95184 24.97088 25.14507 25.33600 25.39519 25.76761 26.02706 26.19920 27.03257 27.22643 28.09384 28.38976 36.18236 36.21545 36.32606 216.03259 216.11251 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.650146 -0.338246 -0.340081 -0.646545 -0.929830 0.121036 -0.570485 0.046515 1.153705 -0.278701 0.860726 -0.427655 -0.708623 -1.167904 -0.956771 0.450857 1.352900 0.516627 0.144650 0.171407 0.164916 0.152922 0.175979 0.160280 0.171754 0.160544 0.145325 0.157967 0.154259 0.165869 0.166841 0.225454 0.194455 -0.00000 1.9123 1.5823 -3.3943 4.2049 -155.0552 -124.8839 -115.1295 -2.5359 -1.0683 0.1233 -23.3657 6.8057 16.5600 -2.5359 -1.0683 0.1233 118.8345 -6.0663 -24.1523 6.8804 9.1967 52.8060 -0.5002 3.9028 0.8990 -1.9214 -7897.2712 -1609.8680 -1095.8723 -22.3590 -276.4823 -0.2340 5.4265 4.7307 -19.5378 -1419.0955 -1274.4386 -458.7835 -64.7829 0.9770 1.6321 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ22 PAULAPLA 2021-07-27T00:00:00.000 0 Single Point penconazole CONF37 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.4057066 RMSD=6.458e-09 Dipole=0.2958919,0.9349186,-1.3323794 Quadrupole=-3.6963091,-8.1440787,11.8403878,-11.0913087,-2.8005626,-1.6508196 PG=C01 [X(C13H15Cl2N3)] 0 0.8287894917 0.1379927056 2.6162923229 0 3.9797364623 3.3712625718 -0.342377906 0 -1.3724664028 -2.8048704584 -0.8253716459 0 -1.6367465573 -3.4493974352 0.3401199821 0 -3.0572228106 -4.1311968051 -1.2766033482 0 -0.6967444499 -0.5249636961 -0.0844604905 0 -2.0022169962 0.1347531221 -0.5681248094 0 -0.3364998549 -1.7804477561 -0.9068477406 0 0.4802277416 0.4349791725 -0.1113274772 0 -2.4374995815 1.3249558273 0.2919532734 0 1.217230797 0.7986619675 1.0215713102 0 0.8767201457 1.0166480179 -1.3243664602 0 -3.7567676258 1.9367734911 -0.1822082913 0 2.2859168326 1.6926306854 0.9694328819 0 1.93713384 1.9093481879 -1.4172306783 0 -2.2298249153 -3.2201478705 -1.7728427745 0 2.6310038009 2.2384397134 -0.2583406994 0 -2.6516548251 -4.2339417844 0.0177044774 0 -0.855078649 -0.8581310842 0.9414321941 0 -1.8930722618 0.4514274892 -1.6124755866 0 -2.7951943074 -0.6206101054 -0.5536649924 0 0.59587754 -2.2164222003 -0.5440940878 0 -0.215831252 -1.5386512746 -1.9638513116 0 -2.5363690948 0.9963473149 1.3333525064 0 -1.6546563321 2.0915514526 0.2831587337 0 0.3334685309 0.7662832407 -2.2281759072 0 -4.0517653966 2.7827193916 0.4462728539 0 -4.5674407776 1.2007755977 -0.1524594785 0 -3.675358675 2.2999553257 -1.2125379143 0 2.8305151923 1.9532627015 1.8668113222 0 2.2154063344 2.3408536795 -2.3702104002 0 -2.2135073888 -2.8414136529 -2.7830133881 0 -3.1080526887 -4.8993521399 0.7347850707