Gaussian 16 GINC-HAMILTON04 ALCAMI Optimization metazachlor CONF41 octanol EM64L-G16RevC.01 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 73 73 522 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C14H16ClN3O)] C1[X(C14H16ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 261.6222999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8366,-2.9378,.3514;-.0033,-2.736,-.1051;-.1975,-.507,-.4596;-2.4604,-.1232,.2599;-2.7213,-.8942,1.3142;.3919,.7932,-.4817;-1.6028,-.5947,-.795;.8011,1.3103,-1.7208;.5046,1.5368,.696;.5014,-1.6352,-.1527;1.3082,2.6019,-1.7643;1.0232,2.8292,.6079;.7119,.4896,-2.9726;.1172,1.0112,2.0466;1.4126,3.3606,-.6068;-3.0113,1.1032,.3694;1.9795,-1.4012,.1175;-3.6855,1.1267,1.5651;-3.4653,-.151,2.1097;-1.8577,-1.6255,-1.0237;-1.8058,.0142,-1.6742;1.6279,3.0161,-2.7127;1.1174,3.4208,1.5109;1.2455,.9756,-3.7882;1.1404,-.5054,-2.8432;-.3201,.3513,-3.3028;-.2466,-.0126,2.0306;.9711,1.0457,2.7256;-.6633,1.63,2.4923;1.8063,4.368,-.655;-2.8922,1.85,-.3997;2.4512,-.8733,-.7109;2.1167,-.8003,1.0165;-4.2576,1.9395,1.9808;-3.8281,-.5514,3.0445; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6485865/Gau-489138.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6485865/" chk=opt-b3lyp-pople.chk #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 metazachlor CONF41 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 34 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.775 1.2119 1.4277 1.4474 1.3622 1.3319 1.439 1.3489 1.3186 1.4036 1.3974 1.0862 1.0885 1.3883 1.4995 1.3953 1.5001 1.5208 1.388 1.0831 1.3819 1.0837 1.0891 1.0911 1.0923 1.0866 1.0915 1.0912 1.0827 1.3729 1.0786 1.0897 1.0899 1.4062 1.0774 1.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 8 24 24 25 9 9 9 27 27 28 11 11 12 4 4 18 1 1 1 10 10 32 16 16 19 5 5 18 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 10 10 7 16 16 19 8 9 9 4 20 21 20 21 21 11 13 13 12 14 14 3 17 17 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 18 31 31 10 32 33 32 33 33 19 34 34 18 35 35 116.898 123.0871 120.0128 120.487 112.4626 126.9266 105.1746 118.0055 120.3206 121.6296 112.8883 109.5175 109.5363 108.9889 107.3131 108.4872 118.4872 121.1961 120.3128 118.0118 123.4718 118.51 123.1948 122.5196 114.2842 120.6562 119.4106 119.9328 121.0916 119.0379 119.8704 110.5977 112.1344 112.1981 107.6643 107.0404 106.9373 113.7835 110.3001 110.7179 107.5052 107.5111 106.7142 120.1121 119.923 119.9636 106.6653 121.7712 131.5609 111.0695 108.0953 107.9248 111.1107 110.7161 107.7884 104.1725 127.5665 128.2592 111.521 120.1926 128.2847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 35 -81.8468 95.774 97.6259 -84.7533 -74.6925 163.6816 44.8165 105.8177 -15.8082 -134.6732 178.3497 -2.0742 -2.1933 177.3827 176.8238 0.597 -78.7013 43.2227 160.5143 96.9358 -141.1403 -23.8486 -0.667 179.8602 -176.5991 3.9281 -0.2936 179.2612 176.5416 -4.1717 -1.0464 178.2404 -176.6651 4.2735 0.8679 -178.1936 0.2663 -179.9617 -179.027 0.745 -169.0338 -48.8467 71.5284 10.24 130.4271 -109.1977 0.0908 179.962 179.1999 -0.9289 0.9517 121.849 -120.2623 -178.1054 -57.2081 60.6807 5.1107 125.4778 -114.7779 -174.4686 -54.1015 65.6428 0.6666 -179.7594 -179.1042 0.4698 -0.8521 179.5741 179.2778 -0.296 0.4389 -179.1061 179.8398 0.2949 -0.0938 -179.6036 179.4469 -0.063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 541 A 522 A 829 541 1603.3381447330 35 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= 522 RedAO= T EigKep= 1.04D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.40D-07 NBFU= 520 Berny optimization. local minimum Step number 21 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00165 0.00273 0.00822 0.01287 0.01514 0.01588 0.01602 0.01809 0.02086 0.02164 0.02179 0.02243 0.02244 0.02267 0.02281 0.02303 0.02393 0.02402 0.02615 0.03013 0.03795 0.04591 0.05440 0.06168 0.06889 0.07090 0.07172 0.07244 0.07330 0.07374 0.09357 0.11108 0.13858 0.15364 0.15472 0.15891 0.15984 0.15998 0.16000 0.16001 0.16003 0.16014 0.16028 0.16118 0.16142 0.16230 0.17651 0.21804 0.22046 0.22611 0.22918 0.23573 0.23836 0.24576 0.24823 0.25039 0.25130 0.25468 0.26076 0.27935 0.29669 0.31948 0.32478 0.33209 0.34190 0.34531 0.34575 0.34662 0.34827 0.34860 0.34921 0.35229 0.35242 0.35567 0.35610 0.35675 0.35809 0.36049 0.36169 0.36316 0.36786 0.37709 0.39262 0.40585 0.41459 0.42813 0.43900 0.46399 0.46904 0.47403 0.47784 0.48450 0.52229 0.53490 0.55603 0.60336 0.61001 0.98832 -4.83987448e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 3.41116 2.31149 2.72936 2.76271 2.58562 2.55885 2.74261 2.56846 2.51587 2.66346 2.65258 2.05282 2.05705 2.63671 2.84825 2.64838 2.84838 2.89271 2.63556 2.04989 2.62530 2.05066 2.06229 2.06793 2.06800 2.05759 2.06547 2.06788 2.04990 2.60808 2.03845 2.05567 2.05834 2.66850 2.03787 2.04221 2.04943 2.14411 2.08932 2.10624 1.95761 2.21821 1.82988 2.05925 2.09310 2.13068 1.97243 1.89569 1.90660 1.89960 1.86888 1.92045 2.06265 2.11172 2.10852 2.05570 2.14442 2.08306 2.15204 2.14689 1.98426 2.10615 2.08233 2.09465 2.11268 2.07600 2.09451 1.93080 1.94328 1.95392 1.88804 1.88088 1.86380 1.97023 1.92377 1.92809 1.89277 1.87139 1.87429 2.09836 2.09185 2.09291 1.86432 2.11594 2.30293 1.96075 1.86913 1.86982 1.93868 1.92144 1.90146 1.82412 2.22261 2.23645 1.94882 2.09116 2.24320 -1.48701 1.63586 1.62684 -1.53347 -1.29259 2.88082 0.78594 1.87583 -0.23394 -2.32882 -3.13349 0.01064 -0.02024 3.12388 3.10079 0.00665 -1.37412 0.73342 2.80885 1.71237 -2.46327 -0.38784 -0.00763 3.13360 -3.09806 0.04317 -0.00310 3.13328 3.10553 -0.06217 -0.01692 3.09857 -3.10888 0.03379 0.01320 -3.12731 0.00565 3.13692 -3.10989 0.02137 -3.02608 -0.92598 1.15898 0.08873 2.18882 -2.00940 0.00183 -3.13724 -3.14081 0.00331 0.30314 2.42261 -1.79199 -2.83736 -0.71789 1.35070 0.11622 2.20945 -1.96604 -3.02789 -0.93467 1.17303 0.00886 3.13857 -3.12234 0.00738 -0.01274 3.14074 3.12630 -0.00341 0.00521 -3.13299 -3.13597 0.00902 -0.00133 -3.13714 3.13683 0.00102 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 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-0.00000 0.00004 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00004 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00004 0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00006 0.00009 0.00007 0.00010 0.00011 -0.00001 0.00002 0.00004 -0.00008 -0.00009 0.00000 -0.00001 0.00010 0.00016 -0.00013 -0.00017 -0.00014 -0.00020 -0.00024 -0.00021 -0.00016 -0.00009 -0.00010 -0.00003 -0.00010 -0.00008 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00029 0.00031 0.00030 0.00030 0.00033 0.00032 0.00001 -0.00002 -0.00000 -0.00004 -0.00024 -0.00025 -0.00027 -0.00022 -0.00023 -0.00025 0.00017 0.00023 0.00018 0.00019 0.00024 0.00019 0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00000 0.00001 0.00004 0.00009 0.00005 0.00001 -0.00004 0.00000 -0.00002 0.00005 0.00003 3.41114 2.31149 2.72935 2.76271 2.58562 2.55886 2.74260 2.56846 2.51588 2.66344 2.65257 2.05282 2.05705 2.63671 2.84824 2.64838 2.84838 2.89271 2.63555 2.04989 2.62530 2.05066 2.06228 2.06793 2.06800 2.05759 2.06547 2.06788 2.04990 2.60807 2.03845 2.05566 2.05835 2.66850 2.03787 2.04221 2.04947 2.14409 2.08930 2.10625 1.95760 2.21821 1.82988 2.05922 2.09313 2.13068 1.97244 1.89565 1.90660 1.89959 1.86892 1.92046 2.06265 2.11171 2.10852 2.05570 2.14442 2.08307 2.15204 2.14687 1.98426 2.10615 2.08234 2.09466 2.11268 2.07599 2.09451 1.93080 1.94327 1.95389 1.88806 1.88088 1.86382 1.97023 1.92376 1.92810 1.89276 1.87141 1.87428 2.09836 2.09185 2.09291 1.86432 2.11592 2.30294 1.96076 1.86917 1.86982 1.93867 1.92141 1.90144 1.82412 2.22261 2.23645 1.94882 2.09115 2.24320 -1.48704 1.63587 1.62689 -1.53339 -1.29253 2.88092 0.78605 1.87582 -0.23391 -2.32879 -3.13356 0.01054 -0.02024 3.12387 3.10090 0.00681 -1.37425 0.73325 2.80871 1.71217 -2.46351 -0.38806 -0.00779 3.13351 -3.09816 0.04315 -0.00320 3.13320 3.10553 -0.06215 -0.01695 3.09856 -3.10891 0.03379 0.01321 -3.12728 0.00567 3.13692 -3.10989 0.02136 -3.02579 -0.92567 1.15929 0.08903 2.18915 -2.00908 0.00184 -3.13726 -3.14081 0.00327 0.30290 2.42236 -1.79226 -2.83757 -0.71812 1.35045 0.11639 2.20967 -1.96587 -3.02771 -0.93443 1.17322 0.00886 3.13855 -3.12231 0.00737 -0.01276 3.14074 3.12631 -0.00337 0.00530 -3.13294 -3.13596 0.00898 -0.00133 -3.13716 3.13688 0.00105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000651 0.000149 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.312226e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.8051 1.2232 1.4443 1.462 1.3683 1.3541 1.4513 1.3592 1.3313 1.4094 1.4037 1.0863 1.0885 1.3953 1.5072 1.4015 1.5073 1.5308 1.3947 1.0848 1.3892 1.0852 1.0913 1.0943 1.0943 1.0888 1.093 1.0943 1.0848 1.3801 1.0787 1.0878 1.0892 1.4121 1.0784 1.0807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 8 24 24 25 9 9 9 27 27 28 11 11 12 4 4 18 1 1 1 10 10 32 16 16 19 5 5 18 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 10 10 7 16 16 19 8 9 9 4 20 21 20 21 21 11 13 13 12 14 14 3 17 17 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 18 31 31 10 32 33 32 33 33 19 34 34 18 35 35 117.4234 122.8485 119.7091 120.6787 112.1626 127.0943 104.8446 117.9862 119.9258 122.0789 113.0122 108.6148 109.2404 108.8391 107.0789 110.0334 118.181 120.9925 120.8093 117.7828 122.8663 119.3508 123.3028 123.0075 113.6895 120.6735 119.309 120.0148 121.0474 118.9459 120.0066 110.6267 111.3415 111.9516 108.1768 107.7662 106.788 112.8858 110.2237 110.4715 108.4478 107.2226 107.3888 120.2274 119.854 119.9151 106.8178 121.2343 131.9479 112.3426 107.0935 107.1327 111.078 110.0906 108.9458 104.5142 127.3464 128.139 111.6591 119.8144 128.5257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 -85.1995 93.728 93.211 -87.8616 -74.0601 165.059 45.0309 107.4774 -13.4035 -133.4316 -179.5355 0.6095 -1.1599 178.9851 177.6625 0.3812 -78.7313 42.0221 160.9352 98.1116 -141.135 -22.2219 -0.4372 179.542 -177.5056 2.4737 -0.1777 179.5237 177.9335 -3.562 -0.9695 177.535 -178.126 1.936 0.7563 -179.1818 0.3237 179.732 -178.1836 1.2246 -173.3814 -53.0549 66.4048 5.0838 125.4103 -115.13 0.1047 -179.7506 -179.955 0.1896 17.3686 138.8052 -102.6733 -162.5685 -41.1319 77.3896 6.659 126.5919 -112.646 -173.4855 -53.5526 67.2095 0.5074 179.8268 -178.8967 0.4227 -0.73 179.9511 179.1238 -0.1951 0.2985 -179.507 -179.6776 0.5168 -0.0763 -179.7451 179.7272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0423775236 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 0 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8366,-2.9378,.3514;-.0033,-2.736,-.105;-.1975,-.507,-.4596;-2.4604,-.1232,.2599;-2.7213,-.8942,1.3142;.3919,.7932,-.4817;-1.6028,-.5947,-.795;.8011,1.3103,-1.7208;.5046,1.5368,.696;.5014,-1.6352,-.1527;1.3082,2.6019,-1.7643;1.0232,2.8292,.6079;.7119,.4896,-2.9726;.1172,1.0112,2.0466;1.4126,3.3606,-.6068;-3.0113,1.1032,.3694;1.9795,-1.4012,.1175;-3.6855,1.1267,1.5651;-3.4653,-.151,2.1097;-1.8577,-1.6255,-1.0237;-1.8058,.0142,-1.6741;1.6278,3.0161,-2.7127;1.1174,3.4208,1.5109;1.2455,.9756,-3.7882;1.1404,-.5054,-2.8431;-.3201,.3512,-3.3028;-.2466,-.0125,2.0306;.9711,1.0457,2.7256;-.6633,1.63,2.4923;1.8063,4.368,-.655;-2.8922,1.85,-.3997;2.4512,-.8733,-.7109;2.1167,-.8003,1.0165;-4.2576,1.9395,1.9808;-3.8282,-.5514,3.0445; 0.000000 2.883447 0.000000 3.971496 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1.094339 5.372072 4.445510 4.710472 4.358263 6.064894 6.355030 3.394928 2.297309 3.432622 5.914737 1.765607 1.756943 0.000000 4.546819 3.512599 2.552646 2.950928 2.839079 2.718141 3.256047 4.116381 2.175776 2.818590 4.864124 3.418902 5.119527 1.088831 4.590064 3.570597 3.162576 3.833329 3.385446 3.849430 4.087414 5.931807 3.728506 6.093265 5.074892 5.331372 0.000000 5.410417 5.106064 3.863709 4.326691 4.350641 3.356744 4.705388 4.540475 2.146068 4.223086 4.794912 2.696728 5.847678 1.092999 4.047703 4.499310 4.034294 4.624299 4.508600 5.467531 5.319590 5.854958 2.518200 6.647722 5.943786 6.257819 1.770137 0.000000 6.206331 5.001490 3.480112 2.987824 3.110322 3.162788 3.775197 4.409470 2.150143 4.249984 4.813313 2.938883 5.640481 1.094277 4.219496 2.865597 4.656645 2.888677 3.017024 4.618489 4.310347 5.879259 2.953658 6.516765 5.920054 5.751073 1.757428 1.762662 0.000000 7.397063 7.376071 5.301179 6.336960 7.289710 3.857493 6.088583 3.403983 3.409129 6.173119 2.151287 2.147056 4.674397 4.658042 1.084761 6.024773 5.786754 6.869781 7.563623 7.093478 5.829015 2.477293 2.472926 4.678344 5.367877 5.325824 5.531645 4.749925 5.003328 0.000000 7.590269 5.473353 3.611084 2.128715 3.261628 3.500557 2.804098 4.066908 3.610301 4.910353 4.615668 4.230290 4.755552 3.907377 4.686130 1.078700 5.917265 2.249154 3.276197 3.694029 2.489090 5.368194 4.767392 5.519525 5.413725 4.272874 4.184952 4.900701 3.362816 5.471779 0.000000 2.365606 3.165932 2.682994 5.078325 5.584346 2.625482 4.084706 2.838494 3.382305 2.173542 3.713854 4.133957 3.076892 4.103263 4.280851 5.935961 1.087813 6.876584 6.632035 4.407402 4.472997 4.346735 4.976732 3.744889 2.430369 3.865866 3.834368 4.458949 5.080865 5.194619 6.023033 0.000000 2.367117 3.085118 2.765621 4.694138 4.843176 2.813220 4.150663 3.704361 2.907626 2.162204 4.475083 3.852596 4.401376 2.976248 4.541670 5.548427 1.089229 6.178968 5.745622 4.521777 4.844961 5.354756 4.412507 5.214264 3.944708 5.018353 2.555866 3.113918 4.032700 5.457252 5.886272 1.771766 0.000000 8.893215 6.749313 5.381522 3.248302 3.309313 5.445855 4.629865 6.404396 4.986857 6.395749 6.867518 5.600932 7.284509 4.420141 6.507025 2.207590 7.376507 1.078396 2.244522 5.266604 4.822177 7.751931 5.655184 8.133393 7.779679 6.885684 4.647098 5.139861 3.404683 7.175018 2.755947 7.787929 7.054032 0.000000 7.722325 5.530751 5.098145 3.155252 2.090708 5.717027 4.475012 6.985021 5.377858 5.571389 7.802492 6.438034 7.709582 4.303335 7.564357 3.266417 6.617654 2.250111 1.080691 4.674105 5.195575 8.804101 6.552656 8.738557 7.829217 7.376731 3.912236 4.937006 3.617116 8.425751 4.319319 7.362421 6.300047 2.751222 0.000000 C14H16ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6545,-1.959,-.7657;-1.1578,-2.452,.7423;-.2243,-.3742,.6094;2.1474,-.8836,.7453;2.4067,-2.0079,.0367;-.2755,.9836,.1198;.8993,-.7372,1.4715;-.8677,1.9619,.9438;.2756,1.2978,-1.1323;-1.1886,-1.3024,.3255;-.88,3.2826,.4939;.237,2.6363,-1.5458;-1.5012,1.5885,2.2594;.8969,.2632,-2.0354;-.3263,3.6188,-.7412;3.1383,.0387,.6243;-2.3115,-.7692,-.5678;4.0997,-.5136,-.1977;3.5894,-1.7869,-.533;.6683,-1.677,1.9649;1.0505,.0457,2.2125;-1.335,4.0496,1.1115;.6541,2.8996,-2.5124;-2.0069,2.4491,2.7006;-2.2364,.7876,2.1344;-.7621,1.229,2.982;.6128,-.7544,-1.7719;.6077,.4452,-3.0736;1.9887,.3179,-1.9857;-.3457,4.6494,-1.0791;3.0781,.9932,1.1233;-2.7459,.137,-.1512;-1.9264,-.5515,-1.5631;5.0312,-.0668,-.5068;4.0353,-2.5474,-1.158; 0.4089434 0.3045807 0.2236030 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= 538 538 538 538 538 MxSgAt= 35 MxSgA2= 35. 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= 522 RedAO= T EigKep= 1.11D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.47D-07 NBFU= 520 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= 538 538 538 538 538 MxSgAt= 35 MxSgA2= 35. 1 1.17962468e+00 3.58443709e+00 1.54924588e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008421182 -0.008573801 0.002009528 -0.008439006 -0.015748553 0.000061967 0.001294213 -0.002390851 0.000109904 0.004175877 0.002391030 -0.010683294 0.003193915 -0.017259344 0.006336056 0.001872719 0.004993320 -0.000307831 -0.004370745 -0.003445907 -0.009533000 0.000286452 -0.001046512 -0.002987472 -0.000426674 -0.000237902 0.002961543 0.003544827 0.009022491 -0.000349758 0.001451849 0.002347091 -0.003836712 0.000716834 0.002856701 0.003544462 0.000563875 -0.001527812 -0.003777782 -0.001720047 -0.002453201 0.003613716 0.001699437 0.004628384 -0.000242966 -0.001753508 0.010745416 -0.005074217 0.000609336 0.009219720 -0.000286062 -0.003986159 0.004432058 0.004180578 -0.007842699 0.002699064 0.012187497 0.001017915 -0.001036377 0.001300842 0.000380939 0.000841975 0.000371884 0.000465047 0.000243155 -0.001135415 -0.000041037 0.000362627 0.001159015 0.000894246 0.001038220 -0.001127319 0.000149110 -0.001768706 0.001149923 -0.001771943 -0.000418916 0.000215949 -0.000825126 -0.001243190 -0.001192218 0.002031815 0.000443963 0.000888773 -0.001646918 0.001094750 0.000079884 0.000676121 0.001403666 -0.000080532 0.000639469 -0.000351095 -0.000305608 -0.000461848 -0.000600796 -0.000549116 -0.000518448 -0.000762557 0.000340157 -0.000253970 0.000581169 0.000291875 -0.000027052 -0.000479279 0.000665745 0.017259344 0.004218741 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1243.09531139704 -1243.09531260653 -0.000001209486 -1243.09531261518 -0.000000008657 -1243.09531261965 -0.000000004469 -1243.09531262001 -0.000000000353 -1243.09531262016 -0.000000000152 -1243.09531262015 0.000000000011 -1243.09531262017 -0.000000000022 -1243.09531262 8 1.238574055745e+03 -6.098924861591e+03 2.025083741337e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414981901 LenY= 1414688679 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) PT103672.300S 2024-09-12T17:56:00.000 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 34 35 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.321742 -0.361584 0.405511 0.288704 -0.304199 -0.756764 -0.061192 0.136993 0.212070 0.244396 -0.192739 0.039849 -0.523201 -0.873471 -0.156996 -0.200771 -0.822608 -0.222068 -0.150608 0.224323 0.201485 0.150068 0.152857 0.166323 0.172654 0.184856 0.171911 0.191553 0.192230 0.158288 0.176892 0.249623 0.263333 0.158386 0.162157 -0.00000 -101.54713 -19.11052 -14.39466 -14.36185 -14.33466 -10.29789 -10.25271 -10.23954 -10.21865 -10.20952 -10.19456 -10.19453 -10.19360 -10.17987 -10.17549 -10.17496 -10.16803 -10.16679 -10.16117 -9.46142 -7.22611 -7.21611 -7.21607 -1.06725 -1.05606 -0.96534 -0.86788 -0.86115 -0.84247 -0.79256 -0.79101 -0.76356 -0.73716 -0.70656 -0.68515 -0.68092 -0.62761 -0.60823 -0.58997 -0.58335 -0.55894 -0.54134 -0.52566 -0.51234 -0.49556 -0.47881 -0.47291 -0.45443 -0.44994 -0.44191 -0.43597 -0.42755 -0.42347 -0.41666 -0.41125 -0.41006 -0.40871 -0.40246 -0.39550 -0.39340 -0.37637 -0.35542 -0.35310 -0.35180 -0.31088 -0.30802 -0.30601 -0.29141 -0.27822 -0.26677 -0.26088 -0.25369 -0.25008 -0.02803 -0.01966 -0.01060 -0.00134 0.00216 0.00612 0.01752 0.01821 0.01915 0.03391 0.03616 0.03741 0.04222 0.04504 0.04888 0.05325 0.06265 0.06528 0.06806 0.06951 0.07444 0.07772 0.08027 0.08457 0.09233 0.09260 0.09574 0.10252 0.10556 0.11034 0.11105 0.11234 0.12100 0.12228 0.13142 0.13260 0.13714 0.14114 0.14326 0.14833 0.15015 0.15439 0.16049 0.16085 0.16449 0.16554 0.16813 0.17214 0.17605 0.18206 0.18426 0.18573 0.19122 0.19163 0.19365 0.20134 0.20180 0.20391 0.20697 0.21167 0.21305 0.21603 0.22018 0.22167 0.22732 0.23168 0.23331 0.23374 0.23811 0.24174 0.24489 0.24840 0.25135 0.25318 0.25884 0.26324 0.26748 0.27206 0.27327 0.27577 0.28162 0.28240 0.28784 0.29367 0.29602 0.30219 0.30483 0.30690 0.30918 0.31599 0.31923 0.32334 0.32950 0.33216 0.33803 0.34491 0.34881 0.35354 0.35754 0.36205 0.37087 0.37302 0.38587 0.38980 0.39809 0.40690 0.40899 0.41268 0.42065 0.43214 0.44362 0.45011 0.45738 0.46248 0.46793 0.47517 0.48017 0.48382 0.49390 0.50106 0.50596 0.52693 0.53037 0.54196 0.55286 0.55963 0.56391 0.57491 0.57624 0.58491 0.58677 0.59258 0.60311 0.61381 0.62021 0.62267 0.63332 0.63960 0.64070 0.66241 0.66929 0.67185 0.67507 0.67904 0.68412 0.69017 0.69624 0.70082 0.70199 0.70947 0.71350 0.71660 0.71898 0.72663 0.73406 0.73861 0.74066 0.75060 0.75401 0.76175 0.76261 0.77187 0.77724 0.78184 0.78830 0.79342 0.80426 0.81710 0.82436 0.82881 0.83849 0.85040 0.85346 0.86290 0.88047 0.88939 0.89144 0.90290 0.90523 0.90782 0.91464 0.93345 0.94094 0.94392 0.95550 0.95829 0.97151 0.97508 0.98526 0.99455 1.00229 1.00947 1.01728 1.03361 1.04701 1.05151 1.06517 1.07320 1.08231 1.09576 1.10494 1.11651 1.11965 1.12583 1.12975 1.14753 1.16376 1.17457 1.18212 1.19793 1.21182 1.21560 1.23589 1.23772 1.27254 1.28677 1.30018 1.30535 1.31892 1.33489 1.36027 1.36574 1.36888 1.40072 1.41286 1.43192 1.44047 1.45262 1.46085 1.47973 1.48749 1.50218 1.50692 1.51639 1.52251 1.53078 1.54008 1.56093 1.56454 1.57405 1.58112 1.58338 1.58667 1.60137 1.60285 1.61107 1.63077 1.63626 1.64365 1.64536 1.66525 1.67575 1.68842 1.69195 1.70179 1.70529 1.72325 1.73599 1.74496 1.75770 1.76057 1.76831 1.77215 1.78678 1.80024 1.80897 1.82076 1.82976 1.83599 1.84512 1.84952 1.85997 1.86830 1.88517 1.88985 1.90267 1.90736 1.91931 1.93182 1.94121 1.95599 1.96198 1.97443 1.97759 1.99809 2.01604 2.02464 2.03884 2.04746 2.06331 2.06501 2.08263 2.10941 2.11662 2.12540 2.14880 2.16525 2.17693 2.18735 2.19796 2.21397 2.23166 2.24660 2.25545 2.27122 2.27441 2.28914 2.31368 2.32621 2.33090 2.35626 2.36424 2.37382 2.41684 2.42087 2.44272 2.45925 2.46811 2.48466 2.48861 2.50317 2.50389 2.52415 2.53898 2.54866 2.55448 2.55961 2.57155 2.57714 2.59170 2.60112 2.61644 2.63201 2.63438 2.63748 2.65458 2.67737 2.69539 2.69666 2.71131 2.72176 2.72859 2.73496 2.75339 2.75596 2.76030 2.78061 2.78812 2.79400 2.80044 2.81343 2.82323 2.83448 2.84201 2.84970 2.85719 2.86354 2.88295 2.89113 2.90073 2.91253 2.92265 2.93723 2.96223 2.98515 3.00284 3.01136 3.02759 3.04822 3.06598 3.07539 3.09474 3.12953 3.14893 3.16633 3.20133 3.21291 3.25551 3.26842 3.30972 3.31826 3.33494 3.36631 3.41502 3.42393 3.45572 3.48464 3.50226 3.58039 3.58985 3.64219 3.67348 3.68599 3.70979 3.71688 3.74525 3.80722 3.81284 3.84384 3.85324 3.86081 3.87078 3.91783 3.92975 4.02600 4.03016 4.08686 4.09110 4.10462 4.12161 4.13023 4.19851 4.25599 4.34061 4.36832 4.62758 4.85229 4.86178 4.99885 5.04725 5.10990 5.25133 5.43091 5.78369 9.76994 23.63185 23.80942 23.81874 23.88988 23.92431 23.93367 23.95202 24.00095 24.00482 24.01631 24.09068 24.10141 24.18071 24.18452 25.87286 25.94548 26.55955 35.53179 35.57455 35.60922 50.02882 215.76311 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 34 35 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.315097 -0.374391 0.380339 0.284534 -0.324261 -0.782581 -0.030591 0.158059 0.252142 0.229082 -0.189215 0.027938 -0.544112 -0.837025 -0.171842 -0.186443 -0.807959 -0.212575 -0.159158 0.224407 0.205115 0.151789 0.153430 0.167184 0.174346 0.183832 0.165778 0.179711 0.193427 0.160260 0.177279 0.247621 0.262299 0.159832 0.166652 -0.00000 1.13453266e+00 3.66144251e+00 2.06501183e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8837 9.3065 0.5249 9.7571 -123.2687 -134.6376 -109.6001 -7.8825 -3.9626 4.6039 -0.7666 -12.1355 12.9021 -7.8825 -3.9626 4.6039 53.8062 77.4171 7.7435 7.2489 28.5463 -3.4508 2.3666 6.5739 -12.3673 0.1366 -3507.7337 -2514.0619 -986.5455 -28.2457 -114.1099 -58.8689 21.2955 0.6683 -7.3782 -1065.1950 -767.9565 -568.0565 53.0674 -35.8540 -4.5456 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1243.0953126 2.433E-9 5.53E-6 0.400514,-11.8414088,11.4408948,1.3416948,-0.0941896,2.0410532 C01 [X(C14H16Cl1N3O1)] -0.0993119 3.6962624 -1.0313824 0.000001906 0.000004454 0.000009207 0.000000993 -0.000006371 0.000010077 -0.000004778 0.000005172 -0.000007210 -0.000005977 -0.000002371 -0.000003832 0.000009045 -0.000000417 0.000017345 0.000003768 0.000001312 -0.000001508 -0.000005792 -0.000004063 -0.000001796 -0.000005639 -0.000010568 0.000003515 0.000001452 0.000003870 -0.000003077 0.000002087 0.000008308 0.000008237 -0.000003353 -0.000001091 -0.000006436 0.000002432 0.000000364 -0.000006620 0.000000118 -0.000009588 -0.000004342 -0.000002578 0.000004059 -0.000003164 -0.000003863 0.000000226 -0.000012934 0.000006399 0.000007018 0.000006778 0.000006407 -0.000007248 0.000002765 -0.000004499 -0.000001584 -0.000003333 -0.000000517 0.000007678 0.000004972 0.000003581 -0.000003397 0.000010704 0.000001566 -0.000007109 0.000001201 -0.000002929 -0.000006222 -0.000008575 -0.000002229 0.000005354 -0.000009747 -0.000002309 -0.000010162 -0.000001102 -0.000002407 -0.000006840 0.000004151 -0.000003017 -0.000007320 0.000003805 0.000002772 0.000006136 0.000001533 0.000002582 0.000009730 -0.000001475 0.000003605 0.000007194 -0.000002345 -0.000001407 -0.000000609 -0.000012682 0.000002644 -0.000002585 -0.000001795 -0.000004280 0.000002324 0.000002891 0.000001185 0.000004818 0.000000531 0.000000967 0.000003796 -0.000000936 0.000002065 0.000005733 0.000005198 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9209,-2.9271,.2128;-.0034,-2.759,-.2014;-.2133,-.5034,-.4738;-2.4821,-.1162,.3042;-2.7255,-.895,1.3849;.3904,.8085,-.4964;-1.6405,-.5931,-.7778;.8402,1.3083,-1.7352;.4934,1.5526,.6894;.4977,-1.6432,-.2145;1.3841,2.5927,-1.7692;1.0504,2.8361,.6089;.7682,.4671,-2.9838;.0348,1.0287,2.0262;1.4838,3.3542,-.605;-3.0558,1.1108,.4168;1.9823,-1.3925,.0619;-3.7161,1.1332,1.6285;-3.4745,-.1411,2.1868;-1.8869,-1.6311,-.9825;-1.861,.0213,-1.6489;1.74,2.9939,-2.7121;1.1428,3.4262,1.5149;1.2643,.9703,-3.8154;1.2487,-.505,-2.8373;-.2652,.267,-3.2831;-.0936,-.0525,2.0359;.7531,1.2987,2.8045;-.9273,1.4716,2.3013;1.9115,4.3503,-.6463;-2.9482,1.8519,-.3596;2.4379,-.8167,-.7408;2.102,-.8497,.9986;-4.2892,1.9456,2.0463;-3.8178,-.5382,3.1315; Gaussian 16 GINC-HAMILTON04 ALCAMI Optimization metazachlor CONF41 octanol EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9209,-2.9271,.2128;-.0034,-2.759,-.2014;-.2133,-.5034,-.4738;-2.4821,-.1162,.3042;-2.7255,-.895,1.3849;.3904,.8085,-.4964;-1.6405,-.5931,-.7778;.8402,1.3083,-1.7352;.4934,1.5526,.6894;.4977,-1.6432,-.2145;1.3841,2.5927,-1.7692;1.0504,2.8361,.6089;.7682,.4671,-2.9838;.0348,1.0287,2.0262;1.4838,3.3542,-.605;-3.0558,1.1108,.4168;1.9823,-1.3925,.0619;-3.7161,1.1332,1.6285;-3.4745,-.1411,2.1868;-1.8869,-1.6311,-.9825;-1.861,.0213,-1.6489;1.74,2.9939,-2.7121;1.1428,3.4262,1.5149;1.2643,.9703,-3.8154;1.2487,-.505,-2.8373;-.2652,.267,-3.2831;-.0936,-.0525,2.0359;.7531,1.2987,2.8045;-.9273,1.4716,2.3013;1.9115,4.3503,-.6463;-2.9482,1.8519,-.3596;2.4379,-.8167,-.7408;2.102,-.8497,.9986;-4.2892,1.9456,2.0463;-3.8178,-.5382,3.1315; Optimization metazachlor CONF41 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 34 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.8051 1.2232 1.4443 1.462 1.3683 1.3541 1.4513 1.3592 1.3313 1.4094 1.4037 1.0863 1.0885 1.3953 1.5072 1.4015 1.5073 1.5308 1.3947 1.0848 1.3892 1.0852 1.0913 1.0943 1.0943 1.0888 1.093 1.0943 1.0848 1.3801 1.0787 1.0878 1.0892 1.4121 1.0784 1.0807 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 35 -85.1995 93.728 93.211 -87.8616 -74.0601 165.059 45.0309 107.4774 -13.4035 -133.4316 -179.5355 0.6095 -1.1599 178.9851 177.6625 0.3812 -78.7313 42.0221 160.9352 98.1116 -141.135 -22.2219 -0.4372 179.542 -177.5056 2.4737 -0.1777 179.5237 177.9335 -3.562 -0.9695 177.535 -178.126 1.936 0.7563 -179.1818 0.3237 179.732 -178.1836 1.2246 -173.3814 -53.0549 66.4048 5.0838 125.4103 -115.13 0.1047 -179.7506 -179.955 0.1896 17.3686 138.8052 -102.6733 -162.5685 -41.1319 77.3896 6.659 126.5919 -112.646 -173.4855 -53.5526 67.2095 0.5074 179.8268 -178.8967 0.4227 -0.73 179.9511 179.1238 -0.1951 0.2985 -179.507 -179.6776 0.5168 -0.0763 -179.7451 179.7272 0.0583 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00081 0.00158 0.00210 0.00387 0.00677 0.00839 0.01180 0.01483 0.01517 0.01715 0.01801 0.01930 0.01972 0.02219 0.02345 0.02426 0.02460 0.02614 0.02788 0.03321 0.04458 0.05174 0.05321 0.05546 0.05568 0.05632 0.05798 0.05848 0.06060 0.06594 0.07319 0.09026 0.09156 0.10195 0.10414 0.11128 0.11166 0.12050 0.12108 0.12215 0.12291 0.12318 0.14247 0.14341 0.14621 0.15159 0.15602 0.16220 0.18129 0.18474 0.19142 0.19343 0.19372 0.19597 0.20405 0.21249 0.22171 0.22576 0.23125 0.23717 0.24560 0.25976 0.28321 0.30580 0.30965 0.31374 0.32933 0.33046 0.33276 0.33615 0.33758 0.34270 0.34403 0.34481 0.34597 0.34896 0.35276 0.35324 0.35442 0.35533 0.35660 0.36224 0.36293 0.36987 0.37132 0.37339 0.39003 0.41400 0.41972 0.43330 0.44263 0.45916 0.47044 0.47556 0.50102 0.54302 0.55572 0.57089 0.77984 Angle between quadratic step and forces= 75.02 degrees. 1 2 0.00021125 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 3.41116 2.31149 2.72936 2.76271 2.58562 2.55885 2.74261 2.56846 2.51587 2.66346 2.65258 2.05282 2.05705 2.63671 2.84825 2.64838 2.84838 2.89271 2.63556 2.04989 2.62530 2.05066 2.06229 2.06793 2.06800 2.05759 2.06547 2.06788 2.04990 2.60808 2.03845 2.05567 2.05834 2.66850 2.03787 2.04221 2.04943 2.14411 2.08932 2.10624 1.95761 2.21821 1.82988 2.05925 2.09310 2.13068 1.97243 1.89569 1.90660 1.89960 1.86888 1.92045 2.06265 2.11172 2.10852 2.05570 2.14442 2.08306 2.15204 2.14689 1.98426 2.10615 2.08233 2.09465 2.11268 2.07600 2.09451 1.93080 1.94328 1.95392 1.88804 1.88088 1.86380 1.97023 1.92377 1.92809 1.89277 1.87139 1.87429 2.09836 2.09185 2.09291 1.86432 2.11594 2.30293 1.96075 1.86913 1.86982 1.93868 1.92144 1.90146 1.82412 2.22261 2.23645 1.94882 2.09116 2.24320 -1.48701 1.63586 1.62684 -1.53347 -1.29259 2.88082 0.78594 1.87583 -0.23394 -2.32882 -3.13349 0.01064 -0.02024 3.12388 3.10079 0.00665 -1.37412 0.73342 2.80885 1.71237 -2.46327 -0.38784 -0.00763 3.13360 -3.09806 0.04317 -0.00310 3.13328 3.10553 -0.06217 -0.01692 3.09857 -3.10888 0.03379 0.01320 -3.12731 0.00565 3.13692 -3.10989 0.02137 -3.02608 -0.92598 1.15898 0.08873 2.18882 -2.00940 0.00183 -3.13724 -3.14081 0.00331 0.30314 2.42261 -1.79199 -2.83736 -0.71789 1.35070 0.11622 2.20945 -1.96604 -3.02789 -0.93467 1.17303 0.00886 3.13857 -3.12234 0.00738 -0.01274 3.14074 3.12630 -0.00341 0.00521 -3.13299 -3.13597 0.00902 -0.00133 -3.13714 3.13683 0.00102 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00004 0.00003 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00006 0.00003 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00003 0.00005 0.00000 -0.00004 -0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00018 0.00018 0.00016 0.00021 0.00021 -0.00002 0.00003 0.00002 -0.00017 -0.00022 0.00003 -0.00002 0.00007 0.00010 -0.00029 -0.00035 -0.00031 -0.00032 -0.00037 -0.00034 -0.00011 -0.00010 -0.00009 -0.00008 -0.00004 -0.00006 -0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00004 0.00044 0.00047 0.00045 0.00047 0.00050 0.00049 0.00002 -0.00003 0.00003 -0.00003 -0.00027 -0.00027 -0.00029 -0.00027 -0.00028 -0.00030 -0.00001 0.00004 -0.00002 0.00005 0.00009 0.00003 0.00001 -0.00002 0.00003 -0.00000 -0.00003 0.00000 0.00003 0.00006 0.00008 0.00001 0.00007 -0.00000 -0.00002 0.00000 0.00005 0.00007 -0.00003 0.00001 -0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00004 0.00003 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00006 0.00003 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00003 0.00005 0.00000 -0.00004 -0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00018 0.00018 0.00016 0.00021 0.00021 -0.00002 0.00003 0.00002 -0.00017 -0.00022 0.00003 -0.00002 0.00007 0.00010 -0.00029 -0.00035 -0.00031 -0.00032 -0.00037 -0.00034 -0.00011 -0.00010 -0.00009 -0.00008 -0.00004 -0.00006 -0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00004 0.00044 0.00047 0.00045 0.00047 0.00050 0.00049 0.00002 -0.00003 0.00003 -0.00003 -0.00027 -0.00027 -0.00029 -0.00027 -0.00028 -0.00030 -0.00001 0.00004 -0.00002 0.00005 0.00009 0.00003 0.00001 -0.00002 0.00003 -0.00000 -0.00003 0.00000 0.00003 0.00006 0.00008 0.00001 0.00007 -0.00000 -0.00002 0.00000 0.00005 0.00007 3.41113 2.31149 2.72936 2.76272 2.58563 2.55888 2.74261 2.56846 2.51588 2.66344 2.65258 2.05282 2.05705 2.63671 2.84825 2.64838 2.84838 2.89271 2.63555 2.04989 2.62531 2.05066 2.06228 2.06792 2.06800 2.05759 2.06548 2.06788 2.04990 2.60807 2.03845 2.05567 2.05834 2.66850 2.03787 2.04221 2.04946 2.14409 2.08930 2.10625 1.95760 2.21821 1.82988 2.05923 2.09312 2.13068 1.97244 1.89565 1.90660 1.89958 1.86892 1.92047 2.06265 2.11171 2.10852 2.05570 2.14443 2.08306 2.15205 2.14687 1.98426 2.10615 2.08234 2.09465 2.11268 2.07599 2.09451 1.93080 1.94328 1.95387 1.88807 1.88089 1.86382 1.97024 1.92376 1.92808 1.89277 1.87141 1.87428 2.09836 2.09185 2.09291 1.86432 2.11591 2.30295 1.96078 1.86918 1.86982 1.93863 1.92144 1.90144 1.82412 2.22262 2.23644 1.94882 2.09114 2.24320 -1.48703 1.63585 1.62701 -1.53330 -1.29243 2.88104 0.78615 1.87581 -0.23391 -2.32880 -3.13365 0.01042 -0.02021 3.12386 3.10087 0.00675 -1.37441 0.73308 2.80854 1.71205 -2.46365 -0.38818 -0.00774 3.13350 -3.09814 0.04310 -0.00314 3.13322 3.10550 -0.06216 -0.01695 3.09858 -3.10888 0.03379 0.01321 -3.12731 0.00567 3.13691 -3.10991 0.02134 -3.02564 -0.92551 1.15944 0.08920 2.18933 -2.00891 0.00185 -3.13728 -3.14078 0.00328 0.30287 2.42234 -1.79228 -2.83763 -0.71817 1.35040 0.11622 2.20949 -1.96607 -3.02785 -0.93458 1.17305 0.00886 3.13854 -3.12231 0.00737 -0.01277 3.14074 3.12633 -0.00334 0.00529 -3.13298 -3.13590 0.00902 -0.00135 -3.13714 3.13688 0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001050 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.509104e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.8051 1.2232 1.4443 1.462 1.3683 1.3541 1.4513 1.3592 1.3313 1.4094 1.4037 1.0863 1.0885 1.3953 1.5072 1.4015 1.5073 1.5308 1.3947 1.0848 1.3892 1.0852 1.0913 1.0943 1.0943 1.0888 1.093 1.0943 1.0848 1.3801 1.0787 1.0878 1.0892 1.4121 1.0784 1.0807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 8 24 24 25 9 9 9 27 27 28 11 11 12 4 4 18 1 1 1 10 10 32 16 16 19 5 5 18 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 10 10 7 16 16 19 8 9 9 4 20 21 20 21 21 11 13 13 12 14 14 3 17 17 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 18 31 31 10 32 33 32 33 33 19 34 34 18 35 35 117.4234 122.8485 119.7091 120.6787 112.1626 127.0943 104.8446 117.9862 119.9258 122.0789 113.0122 108.6148 109.2404 108.8391 107.0789 110.0334 118.181 120.9925 120.8093 117.7828 122.8663 119.3508 123.3028 123.0075 113.6895 120.6735 119.309 120.0148 121.0474 118.9459 120.0066 110.6267 111.3415 111.9516 108.1768 107.7662 106.788 112.8858 110.2237 110.4715 108.4478 107.2226 107.3888 120.2274 119.854 119.9151 106.8178 121.2343 131.9479 112.3426 107.0935 107.1327 111.078 110.0906 108.9458 104.5142 127.3464 128.139 111.6591 119.8144 128.5257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 -85.1995 93.728 93.211 -87.8616 -74.0601 165.059 45.0309 107.4774 -13.4035 -133.4316 -179.5355 0.6095 -1.1599 178.9851 177.6625 0.3812 -78.7313 42.0221 160.9352 98.1116 -141.135 -22.2219 -0.4372 179.542 -177.5056 2.4737 -0.1777 179.5237 177.9335 -3.562 -0.9695 177.535 -178.126 1.936 0.7563 -179.1818 0.3237 179.732 -178.1836 1.2246 -173.3814 -53.0549 66.4048 5.0838 125.4103 -115.13 0.1047 -179.7506 -179.955 0.1896 17.3686 138.8052 -102.6733 -162.5685 -41.1319 77.3896 6.659 126.5919 -112.646 -173.4855 -53.5526 67.2095 0.5074 179.8268 -178.8967 0.4227 -0.73 179.9511 179.1238 -0.1951 0.2985 -179.507 -179.6776 0.5168 -0.0763 -179.7451 179.7272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 541 A 522 A 522 829 541 73 73 1592.2150389806 35 35 35 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 -0.0425705017 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.958205 0.000000 4.021055 2.281698 0.000000 6.091111 3.658423 2.429529 0.000000 6.114269 3.660666 3.149416 1.354085 0.000000 4.567330 3.601273 1.444314 3.122150 4.018718 0.000000 5.218716 2.775554 1.461964 1.451326 2.438297 2.483620 0.000000 5.105079 4.427966 2.446034 4.150440 5.225234 1.409441 3.268906 0.000000 5.117303 4.430537 2.465599 3.433217 4.103089 1.403682 3.363006 2.461354 0.000000 2.775328 1.223185 1.368251 3.388280 3.675192 2.470222 2.447891 3.337819 3.321175 0.000000 6.062867 5.746677 3.716956 5.156079 6.245071 2.406409 4.503401 1.395285 2.814220 4.598497 0.000000 6.071974 5.750786 3.731087 4.613875 5.364718 2.401738 4.574170 2.805889 1.401464 4.587765 2.413708 0.000000 5.135441 4.329535 2.864471 4.659969 5.757233 2.538905 3.433965 1.507230 3.839989 3.492186 2.524445 4.312644 0.000000 5.221665 4.394295 2.942543 3.257438 3.425009 2.557077 3.646763 3.856782 1.507297 3.517717 4.321119 2.511350 5.094402 0.000000 6.495279 6.304464 4.216472 5.347861 6.303473 2.772733 5.037125 2.424335 2.429488 5.108779 1.394676 1.389248 3.808677 3.798865 0.000000 7.215682 4.967347 3.387936 1.359169 2.251541 3.577943 2.516574 4.455167 3.586902 4.539893 5.165941 4.458042 5.157567 3.485427 5.165741 0.000000 1.805107 2.424744 2.428654 4.649627 4.915407 2.773145 3.803815 3.439199 3.359217 1.530759 4.426419 4.364484 3.769390 3.676128 4.819250 5.636924 0.000000 7.908180 5.681723 4.400838 2.199450 2.270304 4.635130 3.616392 5.666112 4.333312 5.372318 6.299720 5.163230 6.467242 3.773327 6.079533 1.380135 6.426952 0.000000 7.249760 4.960379 4.224374 2.128320 1.331342 4.799953 3.515197 6.008295 4.566759 4.878682 6.835951 5.641680 6.716039 3.702604 6.678111 2.208097 5.988195 1.412109 0.000000 5.120801 2.330206 2.081174 2.074755 2.617121 3.372536 1.086307 4.079638 4.312341 2.505229 5.399903 5.578136 3.931527 4.451857 6.029723 3.292757 4.014731 4.219547 3.845111 0.000000 5.918218 3.643657 2.090721 2.054078 3.284899 2.648969 1.088546 2.993409 3.654529 3.223629 4.142182 4.636517 2.982155 4.256199 4.835939 2.623277 4.438116 3.926712 4.164431 1.781900 0.000000 6.708754 6.514514 4.588728 6.049569 7.200629 3.392124 5.294887 2.146005 3.898917 5.411478 1.084757 3.395556 2.720803 5.405705 2.152994 6.027881 5.195621 7.216095 7.811474 6.126686 4.788959 0.000000 6.724653 6.520422 4.608188 5.211030 5.801142 3.385824 5.399795 3.891008 2.147969 5.395027 3.396767 1.085160 5.397622 2.690245 2.148358 4.918815 5.102598 5.373975 5.873426 6.402494 5.534080 4.290818 0.000000 5.844675 5.345643 3.939744 5.673391 6.814721 3.435918 4.484335 2.149793 4.607221 4.514915 2.614164 4.806431 1.091315 5.969906 4.004775 6.049321 4.596931 7.380186 7.727770 4.972182 3.919437 2.353420 5.870143 0.000000 4.238569 3.687300 2.779172 4.892783 5.811444 2.818105 3.549228 2.160958 4.152303 2.956067 3.279561 4.804032 1.094303 5.242099 4.464577 5.632815 3.119439 6.875798 6.905292 3.813172 3.370428 3.535473 5.865789 1.770183 0.000000 5.707444 4.326954 2.913526 4.234424 5.403070 2.913565 2.984616 2.168526 4.243689 3.694236 3.228218 4.845527 1.094339 5.372072 4.445510 4.710472 4.358263 6.064894 6.355030 3.394928 2.297309 3.432622 5.914737 1.765607 1.756943 0.000000 4.546819 3.512599 2.552646 2.950928 2.839079 2.718141 3.256047 4.116381 2.175776 2.818590 4.864124 3.418902 5.119527 1.088831 4.590064 3.570597 3.162576 3.833329 3.385446 3.849430 4.087414 5.931807 3.728506 6.093265 5.074892 5.331372 0.000000 5.410417 5.106064 3.863709 4.326691 4.350641 3.356744 4.705388 4.540475 2.146068 4.223086 4.794912 2.696728 5.847678 1.092999 4.047703 4.499310 4.034294 4.624299 4.508600 5.467531 5.319590 5.854958 2.518200 6.647722 5.943786 6.257819 1.770137 0.000000 6.206331 5.001490 3.480112 2.987824 3.110322 3.162788 3.775197 4.409470 2.150143 4.249984 4.813313 2.938883 5.640481 1.094277 4.219496 2.865597 4.656645 2.888677 3.017024 4.618489 4.310347 5.879259 2.953658 6.516765 5.920054 5.751073 1.757428 1.762662 0.000000 7.397063 7.376071 5.301179 6.336960 7.289710 3.857493 6.088583 3.403983 3.409129 6.173119 2.151287 2.147056 4.674397 4.658042 1.084761 6.024773 5.786754 6.869781 7.563623 7.093478 5.829015 2.477293 2.472926 4.678344 5.367877 5.325824 5.531645 4.749925 5.003328 0.000000 7.590269 5.473353 3.611084 2.128715 3.261628 3.500557 2.804098 4.066908 3.610301 4.910353 4.615668 4.230290 4.755552 3.907377 4.686130 1.078700 5.917265 2.249154 3.276197 3.694029 2.489090 5.368194 4.767392 5.519525 5.413725 4.272874 4.184952 4.900701 3.362816 5.471779 0.000000 2.365606 3.165932 2.682994 5.078325 5.584346 2.625482 4.084706 2.838494 3.382305 2.173542 3.713854 4.133957 3.076892 4.103263 4.280851 5.935961 1.087813 6.876584 6.632035 4.407402 4.472997 4.346735 4.976732 3.744889 2.430369 3.865866 3.834368 4.458949 5.080865 5.194619 6.023033 0.000000 2.367117 3.085118 2.765621 4.694138 4.843176 2.813220 4.150663 3.704361 2.907626 2.162204 4.475083 3.852596 4.401376 2.976248 4.541670 5.548427 1.089229 6.178968 5.745622 4.521777 4.844961 5.354756 4.412507 5.214264 3.944708 5.018353 2.555866 3.113918 4.032700 5.457252 5.886272 1.771766 0.000000 8.893215 6.749313 5.381522 3.248302 3.309313 5.445855 4.629865 6.404396 4.986857 6.395749 6.867518 5.600932 7.284509 4.420141 6.507025 2.207590 7.376507 1.078396 2.244522 5.266604 4.822177 7.751931 5.655184 8.133393 7.779679 6.885684 4.647098 5.139861 3.404683 7.175018 2.755947 7.787929 7.054032 0.000000 7.722325 5.530751 5.098145 3.155252 2.090708 5.717027 4.475012 6.985021 5.377858 5.571389 7.802492 6.438034 7.709582 4.303335 7.564357 3.266417 6.617654 2.250111 1.080691 4.674105 5.195575 8.804101 6.552656 8.738557 7.829217 7.376731 3.912236 4.937006 3.617116 8.425751 4.319319 7.362421 6.300047 2.751222 0.000000 C14H16ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6545,-1.959,-.7657;-1.1578,-2.452,.7423;-.2243,-.3742,.6094;2.1474,-.8836,.7453;2.4067,-2.0079,.0367;-.2755,.9836,.1198;.8993,-.7372,1.4715;-.8677,1.9619,.9438;.2756,1.2978,-1.1323;-1.1886,-1.3024,.3255;-.88,3.2826,.4939;.237,2.6363,-1.5458;-1.5012,1.5885,2.2594;.8969,.2632,-2.0354;-.3263,3.6188,-.7412;3.1383,.0387,.6243;-2.3115,-.7692,-.5678;4.0997,-.5136,-.1977;3.5894,-1.7869,-.533;.6683,-1.677,1.9649;1.0505,.0457,2.2125;-1.335,4.0496,1.1115;.6541,2.8996,-2.5124;-2.0069,2.4491,2.7006;-2.2364,.7876,2.1344;-.7621,1.229,2.982;.6128,-.7544,-1.7719;.6077,.4452,-3.0736;1.9887,.3179,-1.9857;-.3457,4.6494,-1.0791;3.0781,.9932,1.1233;-2.7459,.137,-.1512;-1.9264,-.5515,-1.5631;5.0312,-.0668,-.5068;4.0353,-2.5474,-1.158; 0.4089434 0.3045807 0.2236030 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= 522 RedAO= T EigKep= 1.11D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.47D-07 NBFU= 520 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= 538 538 538 538 538 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.09531262022 -1243.09531262 1 1.238574055631e+03 -6.098924861612e+03 2.025083741472e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414981901 LenY= 1414688679 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10809 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 860000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 2.23D+02 6.18D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 4.21D+01 9.30D-01. 105 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 3.37D-01 4.04D-02. 105 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 1.27D-03 3.45D-03. 105 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 2.78D-06 1.80D-04. 97 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 5.74D-09 6.74D-06. 31 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 8.60D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.18D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 656 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.880 6.638 298.761 -32.439 2.229 245.610 275.209 12.175 337.054 -39.572 3.988 278.312 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT49189.700S 2024-09-12T21:56:54.000 -101.54713 -19.11052 -14.39466 -14.36185 -14.33466 -10.29789 -10.25271 -10.23954 -10.21865 -10.20952 -10.19456 -10.19453 -10.19360 -10.17987 -10.17549 -10.17496 -10.16803 -10.16679 -10.16117 -9.46142 -7.22611 -7.21611 -7.21607 -1.06725 -1.05606 -0.96534 -0.86788 -0.86115 -0.84247 -0.79256 -0.79101 -0.76356 -0.73716 -0.70656 -0.68515 -0.68092 -0.62761 -0.60823 -0.58997 -0.58335 -0.55894 -0.54134 -0.52566 -0.51234 -0.49556 -0.47881 -0.47291 -0.45443 -0.44994 -0.44191 -0.43597 -0.42755 -0.42347 -0.41666 -0.41125 -0.41006 -0.40871 -0.40246 -0.39550 -0.39340 -0.37637 -0.35542 -0.35310 -0.35180 -0.31088 -0.30802 -0.30601 -0.29141 -0.27822 -0.26677 -0.26088 -0.25369 -0.25008 -0.02803 -0.01966 -0.01060 -0.00134 0.00216 0.00612 0.01752 0.01821 0.01915 0.03391 0.03616 0.03741 0.04222 0.04504 0.04888 0.05325 0.06265 0.06528 0.06806 0.06951 0.07444 0.07772 0.08027 0.08457 0.09233 0.09260 0.09574 0.10252 0.10556 0.11034 0.11105 0.11234 0.12100 0.12228 0.13142 0.13260 0.13714 0.14114 0.14326 0.14833 0.15015 0.15439 0.16049 0.16085 0.16449 0.16554 0.16813 0.17214 0.17605 0.18206 0.18426 0.18573 0.19122 0.19163 0.19365 0.20134 0.20180 0.20391 0.20697 0.21167 0.21305 0.21603 0.22018 0.22167 0.22732 0.23168 0.23331 0.23374 0.23811 0.24174 0.24489 0.24840 0.25135 0.25318 0.25884 0.26324 0.26748 0.27206 0.27327 0.27577 0.28162 0.28240 0.28784 0.29367 0.29602 0.30219 0.30483 0.30690 0.30918 0.31599 0.31923 0.32334 0.32950 0.33216 0.33803 0.34491 0.34881 0.35354 0.35754 0.36205 0.37087 0.37302 0.38587 0.38980 0.39809 0.40690 0.40899 0.41268 0.42065 0.43214 0.44362 0.45011 0.45738 0.46248 0.46793 0.47517 0.48017 0.48382 0.49390 0.50106 0.50596 0.52693 0.53037 0.54196 0.55286 0.55963 0.56391 0.57491 0.57624 0.58491 0.58677 0.59258 0.60311 0.61381 0.62021 0.62267 0.63332 0.63960 0.64070 0.66241 0.66929 0.67185 0.67507 0.67904 0.68412 0.69017 0.69624 0.70082 0.70199 0.70947 0.71350 0.71660 0.71898 0.72663 0.73406 0.73861 0.74066 0.75060 0.75401 0.76175 0.76261 0.77187 0.77724 0.78184 0.78830 0.79342 0.80426 0.81710 0.82436 0.82881 0.83849 0.85040 0.85346 0.86290 0.88047 0.88939 0.89144 0.90290 0.90523 0.90782 0.91464 0.93345 0.94094 0.94392 0.95550 0.95829 0.97151 0.97508 0.98526 0.99455 1.00229 1.00947 1.01728 1.03361 1.04701 1.05151 1.06517 1.07320 1.08231 1.09576 1.10494 1.11651 1.11965 1.12583 1.12975 1.14753 1.16376 1.17457 1.18212 1.19793 1.21182 1.21560 1.23589 1.23772 1.27254 1.28677 1.30018 1.30535 1.31892 1.33489 1.36027 1.36574 1.36888 1.40072 1.41286 1.43192 1.44047 1.45262 1.46085 1.47973 1.48749 1.50218 1.50692 1.51639 1.52251 1.53078 1.54008 1.56093 1.56454 1.57405 1.58112 1.58338 1.58667 1.60137 1.60285 1.61107 1.63077 1.63626 1.64365 1.64536 1.66525 1.67575 1.68842 1.69195 1.70179 1.70529 1.72325 1.73599 1.74496 1.75770 1.76057 1.76831 1.77215 1.78678 1.80024 1.80897 1.82076 1.82976 1.83599 1.84512 1.84952 1.85997 1.86830 1.88517 1.88985 1.90267 1.90736 1.91931 1.93182 1.94121 1.95599 1.96198 1.97443 1.97759 1.99809 2.01604 2.02464 2.03884 2.04746 2.06331 2.06501 2.08263 2.10941 2.11662 2.12540 2.14880 2.16525 2.17693 2.18735 2.19796 2.21397 2.23166 2.24660 2.25545 2.27122 2.27441 2.28914 2.31368 2.32621 2.33090 2.35626 2.36424 2.37382 2.41684 2.42087 2.44272 2.45925 2.46811 2.48466 2.48861 2.50317 2.50389 2.52415 2.53898 2.54866 2.55448 2.55961 2.57155 2.57714 2.59170 2.60112 2.61644 2.63201 2.63438 2.63748 2.65458 2.67737 2.69539 2.69666 2.71131 2.72176 2.72859 2.73496 2.75339 2.75596 2.76030 2.78061 2.78812 2.79400 2.80044 2.81343 2.82323 2.83448 2.84201 2.84970 2.85719 2.86354 2.88295 2.89113 2.90073 2.91253 2.92265 2.93723 2.96223 2.98515 3.00284 3.01136 3.02759 3.04822 3.06598 3.07539 3.09474 3.12953 3.14893 3.16633 3.20133 3.21291 3.25551 3.26842 3.30972 3.31826 3.33494 3.36631 3.41502 3.42393 3.45572 3.48464 3.50226 3.58039 3.58985 3.64219 3.67348 3.68599 3.70979 3.71688 3.74525 3.80722 3.81284 3.84384 3.85324 3.86081 3.87078 3.91783 3.92975 4.02600 4.03016 4.08686 4.09110 4.10462 4.12161 4.13023 4.19851 4.25599 4.34061 4.36832 4.62758 4.85229 4.86178 4.99885 5.04725 5.10990 5.25133 5.43091 5.78369 9.76994 23.63185 23.80942 23.81874 23.88988 23.92431 23.93367 23.95202 24.00095 24.00482 24.01631 24.09068 24.10141 24.18071 24.18452 25.87286 25.94548 26.55955 35.53179 35.57455 35.60922 50.02882 215.76311 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 34 35 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.315097 -0.374391 0.380339 0.284534 -0.324261 -0.782581 -0.030590 0.158059 0.252142 0.229082 -0.189215 0.027938 -0.544112 -0.837025 -0.171842 -0.186443 -0.807959 -0.212575 -0.159158 0.224407 0.205115 0.151789 0.153430 0.167184 0.174346 0.183832 0.165778 0.179711 0.193427 0.160260 0.177279 0.247621 0.262299 0.159832 0.166652 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O N N N C C C C C C C C C C C C C C 0.315097 -0.374391 0.380339 0.284534 -0.324261 -0.782581 0.398932 0.158059 0.252142 0.229082 -0.037427 0.181368 -0.018750 -0.298110 -0.011581 -0.009164 -0.298040 -0.052743 0.007494 -0.00000 1.13453338e+00 3.66144291e+00 2.06500932e-01 2.57879595e+02 6.63793040e+00 2.98761189e+02 -3.24385419e+01 2.22888627e+00 2.45610432e+02 -5.9475 -0.0009 0.0003 0.0011 12.0409 14.6416 37.4245 47.8807 64.4722 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.2118 47.8047 64.3960 73.8285 81.2748 92.1746 121.7750 134.9541 147.8136 165.0468 176.2366 199.4394 237.3745 243.6630 276.7057 309.6700 315.8424 386.7734 401.5807 423.1492 485.3084 507.6111 534.2514 552.0596 577.9843 585.6396 605.4880 629.7588 668.4976 702.4053 756.0852 759.5391 768.2500 784.0930 790.1786 795.6484 856.1795 901.1732 913.7475 915.2525 934.8170 936.5626 937.8594 979.2676 1000.1786 1012.6180 1036.2571 1048.2739 1051.9796 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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) 0 1-A -1243.0953126 2.555E-9 5.53E-6 0.2814873 0.2992683 -1242.7960443 -1242.7951001 -1242.8604731 0.4005161,-11.8414105,11.4408943,1.3416924,-0.0941925,2.0410543 C01 [X(C14H16Cl1N3O1)] -0.0993123 3.6962631 -1.0313821 -0.3623393 0.3031862 -0.0260719 0.3211401 -0.5792521 0.0546312 -0.025402 0.0456355 -0.1969068 -0.8817461 -0.5158231 -0.0305559 -0.0822886 -2.0888702 0.0338651 -0.061567 0.0680719 -0.4864758 -1.2417222 0.7817621 0.1082241 0.2088303 -1.5208749 0.0182969 -0.1358905 0.2120977 -0.5538931 -0.6320201 0.160572 0.2863196 0.2319423 -0.0793816 -0.3426652 0.5955898 -0.3727954 -0.7232633 -0.3057226 0.1651081 -0.1018076 0.2840688 -0.7636331 -0.0504768 -0.2379555 0.0334739 -0.0296133 -0.0080859 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0.000002645 -0.000002588 -0.000001796 -0.000004279 0.000002324 0.000002890 0.000001186 0.000004820 0.000000534 0.000000971 0.000003790 -0.000000940 0.000002072 0.000005734 0.000005184 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9209,-2.9271,.2128;-.0034,-2.759,-.2014;-.2133,-.5034,-.4738;-2.4821,-.1162,.3042;-2.7255,-.895,1.3849;.3904,.8085,-.4964;-1.6405,-.5931,-.7778;.8402,1.3083,-1.7352;.4934,1.5526,.6894;.4977,-1.6432,-.2145;1.3841,2.5927,-1.7692;1.0504,2.8361,.6089;.7682,.4671,-2.9838;.0348,1.0287,2.0262;1.4838,3.3542,-.605;-3.0558,1.1108,.4168;1.9823,-1.3925,.0619;-3.7161,1.1332,1.6285;-3.4745,-.1411,2.1868;-1.8869,-1.6311,-.9825;-1.861,.0213,-1.6489;1.74,2.9939,-2.7121;1.1428,3.4262,1.5149;1.2643,.9703,-3.8154;1.2487,-.505,-2.8373;-.2652,.267,-3.2831;-.0936,-.0525,2.0359;.7531,1.2987,2.8045;-.9273,1.4716,2.3013;1.9115,4.3503,-.6463;-2.9482,1.8519,-.3596;2.4379,-.8167,-.7408;2.102,-.8497,.9986;-4.2892,1.9456,2.0463;-3.8178,-.5382,3.1315; Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] 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 0 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9209,-2.9271,.2128;-.0034,-2.759,-.2014;-.2133,-.5034,-.4738;-2.4821,-.1162,.3042;-2.7255,-.895,1.3849;.3904,.8085,-.4964;-1.6405,-.5931,-.7778;.8402,1.3083,-1.7352;.4934,1.5526,.6894;.4977,-1.6432,-.2145;1.3841,2.5927,-1.7692;1.0504,2.8361,.6089;.7682,.4671,-2.9838;.0348,1.0287,2.0262;1.4838,3.3542,-.605;-3.0558,1.1108,.4168;1.9823,-1.3925,.0619;-3.7161,1.1332,1.6285;-3.4745,-.1411,2.1868;-1.8869,-1.6311,-.9825;-1.861,.0213,-1.6489;1.74,2.9939,-2.7121;1.1428,3.4262,1.5149;1.2643,.9703,-3.8154;1.2487,-.505,-2.8373;-.2652,.267,-3.2831;-.0936,-.0525,2.0359;.7531,1.2987,2.8045;-.9273,1.4716,2.3013;1.9115,4.3503,-.6463;-2.9482,1.8519,-.3596;2.4379,-.8167,-.7408;2.102,-.8497,.9986;-4.2892,1.9456,2.0463;-3.8178,-.5382,3.1315; oldchk=opt-b3lyp-pople.chk #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 metazachlor CONF41 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 34 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 541 A 522 A 522 829 541 73 73 1592.2150389806 35 35 35 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 -0.0425705017 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.958205 0.000000 4.021055 2.281698 0.000000 6.091111 3.658423 2.429529 0.000000 6.114269 3.660666 3.149416 1.354085 0.000000 4.567330 3.601273 1.444314 3.122150 4.018718 0.000000 5.218716 2.775554 1.461964 1.451326 2.438297 2.483620 0.000000 5.105079 4.427966 2.446034 4.150440 5.225234 1.409441 3.268906 0.000000 5.117303 4.430537 2.465599 3.433217 4.103089 1.403682 3.363006 2.461354 0.000000 2.775328 1.223185 1.368251 3.388280 3.675192 2.470222 2.447891 3.337819 3.321175 0.000000 6.062867 5.746677 3.716956 5.156079 6.245071 2.406409 4.503401 1.395285 2.814220 4.598497 0.000000 6.071974 5.750786 3.731087 4.613875 5.364718 2.401738 4.574170 2.805889 1.401464 4.587765 2.413708 0.000000 5.135441 4.329535 2.864471 4.659969 5.757233 2.538905 3.433965 1.507230 3.839989 3.492186 2.524445 4.312644 0.000000 5.221665 4.394295 2.942543 3.257438 3.425009 2.557077 3.646763 3.856782 1.507297 3.517717 4.321119 2.511350 5.094402 0.000000 6.495279 6.304464 4.216472 5.347861 6.303473 2.772733 5.037125 2.424335 2.429488 5.108779 1.394676 1.389248 3.808677 3.798865 0.000000 7.215682 4.967347 3.387936 1.359169 2.251541 3.577943 2.516574 4.455167 3.586902 4.539893 5.165941 4.458042 5.157567 3.485427 5.165741 0.000000 1.805107 2.424744 2.428654 4.649627 4.915407 2.773145 3.803815 3.439199 3.359217 1.530759 4.426419 4.364484 3.769390 3.676128 4.819250 5.636924 0.000000 7.908180 5.681723 4.400838 2.199450 2.270304 4.635130 3.616392 5.666112 4.333312 5.372318 6.299720 5.163230 6.467242 3.773327 6.079533 1.380135 6.426952 0.000000 7.249760 4.960379 4.224374 2.128320 1.331342 4.799953 3.515197 6.008295 4.566759 4.878682 6.835951 5.641680 6.716039 3.702604 6.678111 2.208097 5.988195 1.412109 0.000000 5.120801 2.330206 2.081174 2.074755 2.617121 3.372536 1.086307 4.079638 4.312341 2.505229 5.399903 5.578136 3.931527 4.451857 6.029723 3.292757 4.014731 4.219547 3.845111 0.000000 5.918218 3.643657 2.090721 2.054078 3.284899 2.648969 1.088546 2.993409 3.654529 3.223629 4.142182 4.636517 2.982155 4.256199 4.835939 2.623277 4.438116 3.926712 4.164431 1.781900 0.000000 6.708754 6.514514 4.588728 6.049569 7.200629 3.392124 5.294887 2.146005 3.898917 5.411478 1.084757 3.395556 2.720803 5.405705 2.152994 6.027881 5.195621 7.216095 7.811474 6.126686 4.788959 0.000000 6.724653 6.520422 4.608188 5.211030 5.801142 3.385824 5.399795 3.891008 2.147969 5.395027 3.396767 1.085160 5.397622 2.690245 2.148358 4.918815 5.102598 5.373975 5.873426 6.402494 5.534080 4.290818 0.000000 5.844675 5.345643 3.939744 5.673391 6.814721 3.435918 4.484335 2.149793 4.607221 4.514915 2.614164 4.806431 1.091315 5.969906 4.004775 6.049321 4.596931 7.380186 7.727770 4.972182 3.919437 2.353420 5.870143 0.000000 4.238569 3.687300 2.779172 4.892783 5.811444 2.818105 3.549228 2.160958 4.152303 2.956067 3.279561 4.804032 1.094303 5.242099 4.464577 5.632815 3.119439 6.875798 6.905292 3.813172 3.370428 3.535473 5.865789 1.770183 0.000000 5.707444 4.326954 2.913526 4.234424 5.403070 2.913565 2.984616 2.168526 4.243689 3.694236 3.228218 4.845527 1.094339 5.372072 4.445510 4.710472 4.358263 6.064894 6.355030 3.394928 2.297309 3.432622 5.914737 1.765607 1.756943 0.000000 4.546819 3.512599 2.552646 2.950928 2.839079 2.718141 3.256047 4.116381 2.175776 2.818590 4.864124 3.418902 5.119527 1.088831 4.590064 3.570597 3.162576 3.833329 3.385446 3.849430 4.087414 5.931807 3.728506 6.093265 5.074892 5.331372 0.000000 5.410417 5.106064 3.863709 4.326691 4.350641 3.356744 4.705388 4.540475 2.146068 4.223086 4.794912 2.696728 5.847678 1.092999 4.047703 4.499310 4.034294 4.624299 4.508600 5.467531 5.319590 5.854958 2.518200 6.647722 5.943786 6.257819 1.770137 0.000000 6.206331 5.001490 3.480112 2.987824 3.110322 3.162788 3.775197 4.409470 2.150143 4.249984 4.813313 2.938883 5.640481 1.094277 4.219496 2.865597 4.656645 2.888677 3.017024 4.618489 4.310347 5.879259 2.953658 6.516765 5.920054 5.751073 1.757428 1.762662 0.000000 7.397063 7.376071 5.301179 6.336960 7.289710 3.857493 6.088583 3.403983 3.409129 6.173119 2.151287 2.147056 4.674397 4.658042 1.084761 6.024773 5.786754 6.869781 7.563623 7.093478 5.829015 2.477293 2.472926 4.678344 5.367877 5.325824 5.531645 4.749925 5.003328 0.000000 7.590269 5.473353 3.611084 2.128715 3.261628 3.500557 2.804098 4.066908 3.610301 4.910353 4.615668 4.230290 4.755552 3.907377 4.686130 1.078700 5.917265 2.249154 3.276197 3.694029 2.489090 5.368194 4.767392 5.519525 5.413725 4.272874 4.184952 4.900701 3.362816 5.471779 0.000000 2.365606 3.165932 2.682994 5.078325 5.584346 2.625482 4.084706 2.838494 3.382305 2.173542 3.713854 4.133957 3.076892 4.103263 4.280851 5.935961 1.087813 6.876584 6.632035 4.407402 4.472997 4.346735 4.976732 3.744889 2.430369 3.865866 3.834368 4.458949 5.080865 5.194619 6.023033 0.000000 2.367117 3.085118 2.765621 4.694138 4.843176 2.813220 4.150663 3.704361 2.907626 2.162204 4.475083 3.852596 4.401376 2.976248 4.541670 5.548427 1.089229 6.178968 5.745622 4.521777 4.844961 5.354756 4.412507 5.214264 3.944708 5.018353 2.555866 3.113918 4.032700 5.457252 5.886272 1.771766 0.000000 8.893215 6.749313 5.381522 3.248302 3.309313 5.445855 4.629865 6.404396 4.986857 6.395749 6.867518 5.600932 7.284509 4.420141 6.507025 2.207590 7.376507 1.078396 2.244522 5.266604 4.822177 7.751931 5.655184 8.133393 7.779679 6.885684 4.647098 5.139861 3.404683 7.175018 2.755947 7.787929 7.054032 0.000000 7.722325 5.530751 5.098145 3.155252 2.090708 5.717027 4.475012 6.985021 5.377858 5.571389 7.802492 6.438034 7.709582 4.303335 7.564357 3.266417 6.617654 2.250111 1.080691 4.674105 5.195575 8.804101 6.552656 8.738557 7.829217 7.376731 3.912236 4.937006 3.617116 8.425751 4.319319 7.362421 6.300047 2.751222 0.000000 C14H16ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6545,-1.959,-.7657;-1.1578,-2.452,.7423;-.2243,-.3742,.6094;2.1474,-.8836,.7453;2.4067,-2.0079,.0367;-.2755,.9836,.1198;.8993,-.7372,1.4715;-.8677,1.9619,.9438;.2756,1.2978,-1.1323;-1.1886,-1.3024,.3255;-.88,3.2826,.4939;.237,2.6363,-1.5458;-1.5012,1.5885,2.2594;.8969,.2632,-2.0354;-.3263,3.6188,-.7412;3.1383,.0387,.6243;-2.3115,-.7692,-.5678;4.0997,-.5136,-.1977;3.5894,-1.7869,-.533;.6683,-1.677,1.9649;1.0505,.0457,2.2125;-1.335,4.0496,1.1115;.6541,2.8996,-2.5124;-2.0069,2.4491,2.7006;-2.2364,.7876,2.1344;-.7621,1.229,2.982;.6128,-.7544,-1.7719;.6077,.4452,-3.0736;1.9887,.3179,-1.9857;-.3457,4.6494,-1.0791;3.0781,.9932,1.1233;-2.7459,.137,-.1512;-1.9264,-.5515,-1.5631;5.0312,-.0668,-.5068;4.0353,-2.5474,-1.158; 0.4089434 0.3045807 0.2236030 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= 522 RedAO= T EigKep= 1.11D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.47D-07 NBFU= 520 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= 538 538 538 538 538 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.09531262024 -1243.09531262 1 1.238574055330e+03 -6.098924861692e+03 2.025083741853e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414981901 LenY= 1414688679 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. PT567.100S 2024-09-12T21:58:13.000 -101.54713 -19.11052 -14.39466 -14.36185 -14.33466 -10.29789 -10.25271 -10.23954 -10.21865 -10.20952 -10.19456 -10.19453 -10.19360 -10.17987 -10.17549 -10.17496 -10.16803 -10.16679 -10.16117 -9.46142 -7.22611 -7.21611 -7.21607 -1.06725 -1.05606 -0.96534 -0.86788 -0.86115 -0.84247 -0.79256 -0.79101 -0.76356 -0.73716 -0.70656 -0.68515 -0.68092 -0.62761 -0.60823 -0.58997 -0.58335 -0.55894 -0.54134 -0.52566 -0.51234 -0.49556 -0.47881 -0.47291 -0.45443 -0.44994 -0.44191 -0.43597 -0.42755 -0.42347 -0.41666 -0.41125 -0.41006 -0.40871 -0.40246 -0.39550 -0.39340 -0.37637 -0.35542 -0.35310 -0.35180 -0.31088 -0.30802 -0.30601 -0.29141 -0.27822 -0.26677 -0.26088 -0.25369 -0.25008 -0.02803 -0.01966 -0.01060 -0.00134 0.00216 0.00612 0.01752 0.01821 0.01915 0.03391 0.03616 0.03741 0.04222 0.04504 0.04888 0.05325 0.06265 0.06528 0.06806 0.06951 0.07444 0.07772 0.08027 0.08457 0.09233 0.09260 0.09574 0.10252 0.10556 0.11034 0.11105 0.11234 0.12100 0.12228 0.13142 0.13260 0.13714 0.14114 0.14326 0.14833 0.15015 0.15439 0.16049 0.16085 0.16449 0.16554 0.16813 0.17214 0.17605 0.18206 0.18426 0.18573 0.19122 0.19163 0.19365 0.20134 0.20180 0.20391 0.20697 0.21167 0.21305 0.21603 0.22018 0.22167 0.22732 0.23168 0.23331 0.23374 0.23811 0.24174 0.24489 0.24840 0.25135 0.25318 0.25884 0.26324 0.26748 0.27206 0.27327 0.27577 0.28162 0.28240 0.28784 0.29367 0.29602 0.30219 0.30483 0.30690 0.30918 0.31599 0.31923 0.32334 0.32950 0.33216 0.33803 0.34491 0.34881 0.35354 0.35754 0.36205 0.37087 0.37302 0.38587 0.38980 0.39809 0.40690 0.40899 0.41268 0.42065 0.43214 0.44362 0.45011 0.45738 0.46248 0.46793 0.47517 0.48017 0.48382 0.49390 0.50106 0.50596 0.52693 0.53037 0.54196 0.55286 0.55963 0.56391 0.57491 0.57624 0.58491 0.58677 0.59258 0.60311 0.61381 0.62021 0.62267 0.63332 0.63960 0.64070 0.66241 0.66929 0.67185 0.67507 0.67904 0.68412 0.69017 0.69624 0.70082 0.70199 0.70947 0.71350 0.71660 0.71898 0.72663 0.73406 0.73861 0.74066 0.75060 0.75401 0.76175 0.76261 0.77187 0.77724 0.78184 0.78830 0.79342 0.80426 0.81710 0.82436 0.82881 0.83849 0.85040 0.85346 0.86290 0.88047 0.88939 0.89144 0.90290 0.90523 0.90782 0.91464 0.93345 0.94094 0.94392 0.95550 0.95829 0.97151 0.97508 0.98526 0.99455 1.00229 1.00947 1.01728 1.03361 1.04701 1.05151 1.06517 1.07320 1.08231 1.09576 1.10494 1.11651 1.11965 1.12583 1.12975 1.14753 1.16376 1.17457 1.18212 1.19793 1.21182 1.21560 1.23589 1.23772 1.27254 1.28677 1.30018 1.30535 1.31892 1.33489 1.36027 1.36574 1.36888 1.40072 1.41286 1.43192 1.44047 1.45262 1.46085 1.47973 1.48749 1.50218 1.50692 1.51639 1.52251 1.53078 1.54008 1.56093 1.56454 1.57405 1.58112 1.58338 1.58667 1.60137 1.60285 1.61107 1.63077 1.63626 1.64365 1.64536 1.66525 1.67575 1.68842 1.69195 1.70179 1.70529 1.72325 1.73599 1.74496 1.75770 1.76057 1.76831 1.77215 1.78678 1.80024 1.80897 1.82076 1.82976 1.83599 1.84512 1.84952 1.85997 1.86830 1.88517 1.88985 1.90267 1.90736 1.91931 1.93182 1.94121 1.95599 1.96198 1.97443 1.97759 1.99809 2.01604 2.02464 2.03884 2.04746 2.06331 2.06501 2.08263 2.10941 2.11662 2.12540 2.14880 2.16525 2.17693 2.18735 2.19796 2.21397 2.23166 2.24660 2.25545 2.27122 2.27441 2.28914 2.31368 2.32621 2.33090 2.35626 2.36424 2.37382 2.41684 2.42087 2.44272 2.45925 2.46811 2.48466 2.48861 2.50317 2.50389 2.52415 2.53898 2.54866 2.55448 2.55961 2.57155 2.57714 2.59170 2.60112 2.61644 2.63201 2.63438 2.63748 2.65458 2.67737 2.69539 2.69666 2.71131 2.72176 2.72859 2.73496 2.75339 2.75596 2.76030 2.78061 2.78812 2.79400 2.80044 2.81343 2.82323 2.83448 2.84201 2.84970 2.85719 2.86354 2.88295 2.89113 2.90073 2.91253 2.92265 2.93723 2.96223 2.98515 3.00284 3.01136 3.02759 3.04822 3.06598 3.07539 3.09474 3.12953 3.14893 3.16633 3.20133 3.21291 3.25551 3.26842 3.30972 3.31826 3.33494 3.36631 3.41502 3.42393 3.45572 3.48464 3.50226 3.58039 3.58985 3.64219 3.67348 3.68599 3.70979 3.71688 3.74525 3.80722 3.81284 3.84384 3.85324 3.86081 3.87078 3.91783 3.92975 4.02600 4.03016 4.08686 4.09110 4.10462 4.12161 4.13023 4.19851 4.25599 4.34061 4.36832 4.62758 4.85229 4.86178 4.99885 5.04725 5.10990 5.25133 5.43091 5.78369 9.76994 23.63185 23.80942 23.81874 23.88988 23.92431 23.93367 23.95202 24.00095 24.00482 24.01631 24.09068 24.10141 24.18071 24.18452 25.87286 25.94548 26.55955 35.53179 35.57455 35.60922 50.02882 215.76311 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 34 35 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.315097 -0.374391 0.380339 0.284534 -0.324261 -0.782581 -0.030590 0.158059 0.252142 0.229082 -0.189215 0.027938 -0.544112 -0.837025 -0.171842 -0.186443 -0.807959 -0.212575 -0.159158 0.224407 0.205115 0.151789 0.153430 0.167184 0.174346 0.183832 0.165778 0.179711 0.193427 0.160260 0.177279 0.247621 0.262299 0.159832 0.166652 -0.00000 2.8837 9.3065 0.5249 9.7571 -123.2687 -134.6376 -109.6001 -7.8825 -3.9626 4.6039 -0.7666 -12.1355 12.9021 -7.8825 -3.9626 4.6039 53.8062 77.4171 7.7435 7.2489 28.5464 -3.4508 2.3666 6.5739 -12.3673 0.1366 -3507.7339 -2514.0619 -986.5455 -28.2457 -114.1099 -58.8689 21.2955 0.6683 -7.3782 -1065.1950 -767.9565 -568.0565 53.0674 -35.8540 -4.5456 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON04 ALCAMI 2024-09-12T00:00:00.000 0 Wavefunction metazachlor CONF41 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.0953126 RMSD=3.133e-09 Dipole=-0.0993116,3.6962617,-1.0313827 Quadrupole=0.400512,-11.8414078,11.4408958,1.3416978,-0.094187,2.0410518 PG=C01[X(C14H16Cl1N3O1)] 0 2.9208562633 -2.9270622649 0.2128203382 0 -0.0033849402 -2.7589888687 -0.2013522986 0 -0.213333875 -0.5033619947 -0.473773734 0 -2.4821467045 -0.1162183495 0.3041834326 0 -2.7254914411 -0.8949777801 1.3848609548 0 0.3904371573 0.8085032683 -0.4964256006 0 -1.640524811 -0.5930691227 -0.7777743648 0 0.840209022 1.3082798379 -1.7351560202 0 0.4933827427 1.5525657702 0.6893641908 0 0.4977173138 -1.643235846 -0.2145351527 0 1.3840860527 2.5927489469 -1.769192196 0 1.0504275511 2.8360502704 0.6089295383 0 0.7681540964 0.4671254793 -2.9837594022 0 0.0347515269 1.0286717448 2.026202968 0 1.4838232711 3.3542373592 -0.6050149669 0 -3.055762992 1.110819031 0.4168017116 0 1.9823002247 -1.3925483916 0.0618543991 0 -3.7161016474 1.1332252005 1.6285045516 0 -3.474528389 -0.1411308061 2.1868155687 0 -1.8868824711 -1.6310844443 -0.9824589438 0 -1.8610358659 0.0212924332 -1.6489039982 0 1.7399880107 2.993886371 -2.7121240733 0 1.1427982093 3.4262123262 1.5148818902 0 1.2642815091 0.9702725075 -3.8154256386 0 1.2487027524 -0.5050474563 -2.8372968889 0 -0.2652402396 0.2670001085 -3.2831300673 0 -0.0936095733 -0.0525230124 2.0358900635 0 0.7531113141 1.2986716479 2.8044735517 0 -0.9273134659 1.4716403962 2.301253693 0 1.9114965433 4.3502797477 -0.6462676597 0 -2.9481846505 1.8519457962 -0.3595694451 0 2.4378852838 -0.8167358723 -0.7407789039 0 2.1020411327 -0.8497062437 0.9985529789 0 -4.2891907494 1.9456033928 2.046293479 0 -3.8177691835 -0.5382120247 3.131488089 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] 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 0 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9209,-2.9271,.2128;-.0034,-2.759,-.2014;-.2133,-.5034,-.4738;-2.4821,-.1162,.3042;-2.7255,-.895,1.3849;.3904,.8085,-.4964;-1.6405,-.5931,-.7778;.8402,1.3083,-1.7352;.4934,1.5526,.6894;.4977,-1.6432,-.2145;1.3841,2.5927,-1.7692;1.0504,2.8361,.6089;.7682,.4671,-2.9838;.0348,1.0287,2.0262;1.4838,3.3542,-.605;-3.0558,1.1108,.4168;1.9823,-1.3925,.0619;-3.7161,1.1332,1.6285;-3.4745,-.1411,2.1868;-1.8869,-1.6311,-.9825;-1.861,.0213,-1.6489;1.74,2.9939,-2.7121;1.1428,3.4262,1.5149;1.2643,.9703,-3.8154;1.2487,-.505,-2.8373;-.2652,.267,-3.2831;-.0936,-.0525,2.0359;.7531,1.2987,2.8045;-.9273,1.4716,2.3013;1.9115,4.3503,-.6463;-2.9482,1.8519,-.3596;2.4379,-.8167,-.7408;2.102,-.8497,.9986;-4.2892,1.9456,2.0463;-3.8178,-.5382,3.1315; oldchk=opt-b3lyp-pople.chk #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 metazachlor CONF41 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 34 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 541 A 522 A 522 829 541 73 73 1592.2150389806 35 35 35 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 -0.0425705017 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.958205 0.000000 4.021055 2.281698 0.000000 6.091111 3.658423 2.429529 0.000000 6.114269 3.660666 3.149416 1.354085 0.000000 4.567330 3.601273 1.444314 3.122150 4.018718 0.000000 5.218716 2.775554 1.461964 1.451326 2.438297 2.483620 0.000000 5.105079 4.427966 2.446034 4.150440 5.225234 1.409441 3.268906 0.000000 5.117303 4.430537 2.465599 3.433217 4.103089 1.403682 3.363006 2.461354 0.000000 2.775328 1.223185 1.368251 3.388280 3.675192 2.470222 2.447891 3.337819 3.321175 0.000000 6.062867 5.746677 3.716956 5.156079 6.245071 2.406409 4.503401 1.395285 2.814220 4.598497 0.000000 6.071974 5.750786 3.731087 4.613875 5.364718 2.401738 4.574170 2.805889 1.401464 4.587765 2.413708 0.000000 5.135441 4.329535 2.864471 4.659969 5.757233 2.538905 3.433965 1.507230 3.839989 3.492186 2.524445 4.312644 0.000000 5.221665 4.394295 2.942543 3.257438 3.425009 2.557077 3.646763 3.856782 1.507297 3.517717 4.321119 2.511350 5.094402 0.000000 6.495279 6.304464 4.216472 5.347861 6.303473 2.772733 5.037125 2.424335 2.429488 5.108779 1.394676 1.389248 3.808677 3.798865 0.000000 7.215682 4.967347 3.387936 1.359169 2.251541 3.577943 2.516574 4.455167 3.586902 4.539893 5.165941 4.458042 5.157567 3.485427 5.165741 0.000000 1.805107 2.424744 2.428654 4.649627 4.915407 2.773145 3.803815 3.439199 3.359217 1.530759 4.426419 4.364484 3.769390 3.676128 4.819250 5.636924 0.000000 7.908180 5.681723 4.400838 2.199450 2.270304 4.635130 3.616392 5.666112 4.333312 5.372318 6.299720 5.163230 6.467242 3.773327 6.079533 1.380135 6.426952 0.000000 7.249760 4.960379 4.224374 2.128320 1.331342 4.799953 3.515197 6.008295 4.566759 4.878682 6.835951 5.641680 6.716039 3.702604 6.678111 2.208097 5.988195 1.412109 0.000000 5.120801 2.330206 2.081174 2.074755 2.617121 3.372536 1.086307 4.079638 4.312341 2.505229 5.399903 5.578136 3.931527 4.451857 6.029723 3.292757 4.014731 4.219547 3.845111 0.000000 5.918218 3.643657 2.090721 2.054078 3.284899 2.648969 1.088546 2.993409 3.654529 3.223629 4.142182 4.636517 2.982155 4.256199 4.835939 2.623277 4.438116 3.926712 4.164431 1.781900 0.000000 6.708754 6.514514 4.588728 6.049569 7.200629 3.392124 5.294887 2.146005 3.898917 5.411478 1.084757 3.395556 2.720803 5.405705 2.152994 6.027881 5.195621 7.216095 7.811474 6.126686 4.788959 0.000000 6.724653 6.520422 4.608188 5.211030 5.801142 3.385824 5.399795 3.891008 2.147969 5.395027 3.396767 1.085160 5.397622 2.690245 2.148358 4.918815 5.102598 5.373975 5.873426 6.402494 5.534080 4.290818 0.000000 5.844675 5.345643 3.939744 5.673391 6.814721 3.435918 4.484335 2.149793 4.607221 4.514915 2.614164 4.806431 1.091315 5.969906 4.004775 6.049321 4.596931 7.380186 7.727770 4.972182 3.919437 2.353420 5.870143 0.000000 4.238569 3.687300 2.779172 4.892783 5.811444 2.818105 3.549228 2.160958 4.152303 2.956067 3.279561 4.804032 1.094303 5.242099 4.464577 5.632815 3.119439 6.875798 6.905292 3.813172 3.370428 3.535473 5.865789 1.770183 0.000000 5.707444 4.326954 2.913526 4.234424 5.403070 2.913565 2.984616 2.168526 4.243689 3.694236 3.228218 4.845527 1.094339 5.372072 4.445510 4.710472 4.358263 6.064894 6.355030 3.394928 2.297309 3.432622 5.914737 1.765607 1.756943 0.000000 4.546819 3.512599 2.552646 2.950928 2.839079 2.718141 3.256047 4.116381 2.175776 2.818590 4.864124 3.418902 5.119527 1.088831 4.590064 3.570597 3.162576 3.833329 3.385446 3.849430 4.087414 5.931807 3.728506 6.093265 5.074892 5.331372 0.000000 5.410417 5.106064 3.863709 4.326691 4.350641 3.356744 4.705388 4.540475 2.146068 4.223086 4.794912 2.696728 5.847678 1.092999 4.047703 4.499310 4.034294 4.624299 4.508600 5.467531 5.319590 5.854958 2.518200 6.647722 5.943786 6.257819 1.770137 0.000000 6.206331 5.001490 3.480112 2.987824 3.110322 3.162788 3.775197 4.409470 2.150143 4.249984 4.813313 2.938883 5.640481 1.094277 4.219496 2.865597 4.656645 2.888677 3.017024 4.618489 4.310347 5.879259 2.953658 6.516765 5.920054 5.751073 1.757428 1.762662 0.000000 7.397063 7.376071 5.301179 6.336960 7.289710 3.857493 6.088583 3.403983 3.409129 6.173119 2.151287 2.147056 4.674397 4.658042 1.084761 6.024773 5.786754 6.869781 7.563623 7.093478 5.829015 2.477293 2.472926 4.678344 5.367877 5.325824 5.531645 4.749925 5.003328 0.000000 7.590269 5.473353 3.611084 2.128715 3.261628 3.500557 2.804098 4.066908 3.610301 4.910353 4.615668 4.230290 4.755552 3.907377 4.686130 1.078700 5.917265 2.249154 3.276197 3.694029 2.489090 5.368194 4.767392 5.519525 5.413725 4.272874 4.184952 4.900701 3.362816 5.471779 0.000000 2.365606 3.165932 2.682994 5.078325 5.584346 2.625482 4.084706 2.838494 3.382305 2.173542 3.713854 4.133957 3.076892 4.103263 4.280851 5.935961 1.087813 6.876584 6.632035 4.407402 4.472997 4.346735 4.976732 3.744889 2.430369 3.865866 3.834368 4.458949 5.080865 5.194619 6.023033 0.000000 2.367117 3.085118 2.765621 4.694138 4.843176 2.813220 4.150663 3.704361 2.907626 2.162204 4.475083 3.852596 4.401376 2.976248 4.541670 5.548427 1.089229 6.178968 5.745622 4.521777 4.844961 5.354756 4.412507 5.214264 3.944708 5.018353 2.555866 3.113918 4.032700 5.457252 5.886272 1.771766 0.000000 8.893215 6.749313 5.381522 3.248302 3.309313 5.445855 4.629865 6.404396 4.986857 6.395749 6.867518 5.600932 7.284509 4.420141 6.507025 2.207590 7.376507 1.078396 2.244522 5.266604 4.822177 7.751931 5.655184 8.133393 7.779679 6.885684 4.647098 5.139861 3.404683 7.175018 2.755947 7.787929 7.054032 0.000000 7.722325 5.530751 5.098145 3.155252 2.090708 5.717027 4.475012 6.985021 5.377858 5.571389 7.802492 6.438034 7.709582 4.303335 7.564357 3.266417 6.617654 2.250111 1.080691 4.674105 5.195575 8.804101 6.552656 8.738557 7.829217 7.376731 3.912236 4.937006 3.617116 8.425751 4.319319 7.362421 6.300047 2.751222 0.000000 C14H16ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6545,-1.959,-.7657;-1.1578,-2.452,.7423;-.2243,-.3742,.6094;2.1474,-.8836,.7453;2.4067,-2.0079,.0367;-.2755,.9836,.1198;.8993,-.7372,1.4715;-.8677,1.9619,.9438;.2756,1.2978,-1.1323;-1.1886,-1.3024,.3255;-.88,3.2826,.4939;.237,2.6363,-1.5458;-1.5012,1.5885,2.2594;.8969,.2632,-2.0354;-.3263,3.6188,-.7412;3.1383,.0387,.6243;-2.3115,-.7692,-.5678;4.0997,-.5136,-.1977;3.5894,-1.7869,-.533;.6683,-1.677,1.9649;1.0505,.0457,2.2125;-1.335,4.0496,1.1115;.6541,2.8996,-2.5124;-2.0069,2.4491,2.7006;-2.2364,.7876,2.1344;-.7621,1.229,2.982;.6128,-.7544,-1.7719;.6077,.4452,-3.0736;1.9887,.3179,-1.9857;-.3457,4.6494,-1.0791;3.0781,.9932,1.1233;-2.7459,.137,-.1512;-1.9264,-.5515,-1.5631;5.0312,-.0668,-.5068;4.0353,-2.5474,-1.158; 0.4089434 0.3045807 0.2236030 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= 522 RedAO= T EigKep= 1.11D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.47D-07 NBFU= 520 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= 538 538 538 538 538 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.09531262024 -1243.09531262 1 1.238574055330e+03 -6.098924861692e+03 2.025083741853e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414981901 LenY= 1414688679 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.1054 242.85 0.0133 0.000 70 75 0.12722 71 75 -0.22730 72 74 -0.24219 72 75 -0.26210 73 74 0.50066 73 75 -0.19714 -1242.90769104 2 Singlet-A 5.4904 225.82 0.0404 0.000 69 74 -0.10647 70 74 0.12960 72 74 0.57394 73 74 0.27832 73 75 0.14496 3 Singlet-A 5.6169 220.73 0.0094 0.000 68 76 -0.23081 68 77 0.16589 68 79 -0.10305 69 74 0.16496 69 76 0.13242 71 74 0.19533 71 76 0.22096 71 77 -0.12584 72 74 -0.11287 72 76 0.35323 72 77 -0.18166 73 76 0.15918 4 Singlet-A 5.7050 217.32 0.0157 0.000 69 74 0.10749 71 74 0.48593 72 76 -0.15594 73 74 0.12595 73 75 0.40530 5 Singlet-A 5.7755 214.67 0.0145 0.000 69 74 -0.29434 70 74 0.48274 71 74 0.32974 72 74 -0.10250 73 75 -0.17005 6 Singlet-A 5.8175 213.12 0.0196 0.000 70 74 0.17090 70 75 0.14682 71 75 -0.33328 72 75 0.53196 73 76 0.11580 7 Singlet-A 5.8603 211.56 0.0006 0.000 71 75 0.11272 72 76 -0.18223 73 76 0.64618 73 77 -0.10058 8 Singlet-A 5.9323 209.00 0.1499 0.000 69 74 0.50666 70 74 0.18178 71 74 0.10321 72 74 0.13826 72 75 0.11073 72 76 -0.23335 73 75 -0.27745 9 Singlet-A 6.0204 205.94 0.0340 0.000 69 75 -0.14584 70 75 0.50302 71 75 0.40592 10 Singlet-A 6.0243 205.81 0.0625 0.000 68 76 0.12143 69 74 0.20626 69 76 -0.12132 70 74 0.21742 70 76 0.14778 71 75 0.12740 71 76 -0.15707 71 77 0.10988 72 76 0.44043 72 77 0.20962 PT23765.400S 2024-09-12T23:19:40.000 -101.54713 -19.11052 -14.39466 -14.36185 -14.33466 -10.29789 -10.25271 -10.23954 -10.21865 -10.20952 -10.19456 -10.19453 -10.19360 -10.17987 -10.17549 -10.17496 -10.16803 -10.16679 -10.16117 -9.46142 -7.22611 -7.21611 -7.21607 -1.06725 -1.05606 -0.96534 -0.86788 -0.86115 -0.84247 -0.79256 -0.79101 -0.76356 -0.73716 -0.70656 -0.68515 -0.68092 -0.62761 -0.60823 -0.58997 -0.58335 -0.55894 -0.54134 -0.52566 -0.51234 -0.49556 -0.47881 -0.47291 -0.45443 -0.44994 -0.44191 -0.43597 -0.42755 -0.42347 -0.41666 -0.41125 -0.41006 -0.40871 -0.40246 -0.39550 -0.39340 -0.37637 -0.35542 -0.35310 -0.35180 -0.31088 -0.30802 -0.30601 -0.29141 -0.27822 -0.26677 -0.26088 -0.25369 -0.25008 -0.02803 -0.01966 -0.01060 -0.00134 0.00216 0.00612 0.01752 0.01821 0.01915 0.03391 0.03616 0.03741 0.04222 0.04504 0.04888 0.05325 0.06265 0.06528 0.06806 0.06951 0.07444 0.07772 0.08027 0.08457 0.09233 0.09260 0.09574 0.10252 0.10556 0.11034 0.11105 0.11234 0.12100 0.12228 0.13142 0.13260 0.13714 0.14114 0.14326 0.14833 0.15015 0.15439 0.16049 0.16085 0.16449 0.16554 0.16813 0.17214 0.17605 0.18206 0.18426 0.18573 0.19122 0.19163 0.19365 0.20134 0.20180 0.20391 0.20697 0.21167 0.21305 0.21603 0.22018 0.22167 0.22732 0.23168 0.23331 0.23374 0.23811 0.24174 0.24489 0.24840 0.25135 0.25318 0.25884 0.26324 0.26748 0.27206 0.27327 0.27577 0.28162 0.28240 0.28784 0.29367 0.29602 0.30219 0.30483 0.30690 0.30918 0.31599 0.31923 0.32334 0.32950 0.33216 0.33803 0.34491 0.34881 0.35354 0.35754 0.36205 0.37087 0.37302 0.38587 0.38980 0.39809 0.40690 0.40899 0.41268 0.42065 0.43214 0.44362 0.45011 0.45738 0.46248 0.46793 0.47517 0.48017 0.48382 0.49390 0.50106 0.50596 0.52693 0.53037 0.54196 0.55286 0.55963 0.56391 0.57491 0.57624 0.58491 0.58677 0.59258 0.60311 0.61381 0.62021 0.62267 0.63332 0.63960 0.64070 0.66241 0.66929 0.67185 0.67507 0.67904 0.68412 0.69017 0.69624 0.70082 0.70199 0.70947 0.71350 0.71660 0.71898 0.72663 0.73406 0.73861 0.74066 0.75060 0.75401 0.76175 0.76261 0.77187 0.77724 0.78184 0.78830 0.79342 0.80426 0.81710 0.82436 0.82881 0.83849 0.85040 0.85346 0.86290 0.88047 0.88939 0.89144 0.90290 0.90523 0.90782 0.91464 0.93345 0.94094 0.94392 0.95550 0.95829 0.97151 0.97508 0.98526 0.99455 1.00229 1.00947 1.01728 1.03361 1.04701 1.05151 1.06517 1.07320 1.08231 1.09576 1.10494 1.11651 1.11965 1.12583 1.12975 1.14753 1.16376 1.17457 1.18212 1.19793 1.21182 1.21560 1.23589 1.23772 1.27254 1.28677 1.30018 1.30535 1.31892 1.33489 1.36027 1.36574 1.36888 1.40072 1.41286 1.43192 1.44047 1.45262 1.46085 1.47973 1.48749 1.50218 1.50692 1.51639 1.52251 1.53078 1.54008 1.56093 1.56454 1.57405 1.58112 1.58338 1.58667 1.60137 1.60285 1.61107 1.63077 1.63626 1.64365 1.64536 1.66525 1.67575 1.68842 1.69195 1.70179 1.70529 1.72325 1.73599 1.74496 1.75770 1.76057 1.76831 1.77215 1.78678 1.80024 1.80897 1.82076 1.82976 1.83599 1.84512 1.84952 1.85997 1.86830 1.88517 1.88985 1.90267 1.90736 1.91931 1.93182 1.94121 1.95599 1.96198 1.97443 1.97759 1.99809 2.01604 2.02464 2.03884 2.04746 2.06331 2.06501 2.08263 2.10941 2.11662 2.12540 2.14880 2.16525 2.17693 2.18735 2.19796 2.21397 2.23166 2.24660 2.25545 2.27122 2.27441 2.28914 2.31368 2.32621 2.33090 2.35626 2.36424 2.37382 2.41684 2.42087 2.44272 2.45925 2.46811 2.48466 2.48861 2.50317 2.50389 2.52415 2.53898 2.54866 2.55448 2.55961 2.57155 2.57714 2.59170 2.60112 2.61644 2.63201 2.63438 2.63748 2.65458 2.67737 2.69539 2.69666 2.71131 2.72176 2.72859 2.73496 2.75339 2.75596 2.76030 2.78061 2.78812 2.79400 2.80044 2.81343 2.82323 2.83448 2.84201 2.84970 2.85719 2.86354 2.88295 2.89113 2.90073 2.91253 2.92265 2.93723 2.96223 2.98515 3.00284 3.01136 3.02759 3.04822 3.06598 3.07539 3.09474 3.12953 3.14893 3.16633 3.20133 3.21291 3.25551 3.26842 3.30972 3.31826 3.33494 3.36631 3.41502 3.42393 3.45572 3.48464 3.50226 3.58039 3.58985 3.64219 3.67348 3.68599 3.70979 3.71688 3.74525 3.80722 3.81284 3.84384 3.85324 3.86081 3.87078 3.91783 3.92975 4.02600 4.03016 4.08686 4.09110 4.10462 4.12161 4.13023 4.19851 4.25599 4.34061 4.36832 4.62758 4.85229 4.86178 4.99885 5.04725 5.10990 5.25133 5.43091 5.78369 9.76994 23.63185 23.80942 23.81874 23.88988 23.92431 23.93367 23.95202 24.00095 24.00482 24.01631 24.09068 24.10141 24.18071 24.18452 25.87286 25.94548 26.55955 35.53179 35.57455 35.60922 50.02882 215.76311 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 34 35 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.315097 -0.374391 0.380339 0.284534 -0.324261 -0.782581 -0.030590 0.158059 0.252142 0.229082 -0.189215 0.027938 -0.544112 -0.837025 -0.171842 -0.186443 -0.807959 -0.212575 -0.159158 0.224407 0.205115 0.151789 0.153430 0.167184 0.174346 0.183832 0.165778 0.179711 0.193427 0.160260 0.177279 0.247621 0.262299 0.159832 0.166652 -0.00000 2.8837 9.3065 0.5249 9.7571 -123.2687 -134.6376 -109.6001 -7.8825 -3.9626 4.6039 -0.7666 -12.1355 12.9021 -7.8825 -3.9626 4.6039 53.8062 77.4171 7.7435 7.2489 28.5464 -3.4508 2.3666 6.5739 -12.3673 0.1366 -3507.7339 -2514.0619 -986.5455 -28.2457 -114.1099 -58.8689 21.2955 0.6683 -7.3782 -1065.1950 -767.9565 -568.0565 53.0674 -35.8540 -4.5456 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON04 ALCAMI 2024-09-12T00:00:00.000 0 Electronic spectrum metazachlor CONF41 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.0953126 RMSD=4.001e-09 PG=C01 [X(C14H16Cl1N3O1)] 0 2.9208562633 -2.9270622649 0.2128203382 0 -0.0033849402 -2.7589888687 -0.2013522986 0 -0.213333875 -0.5033619947 -0.473773734 0 -2.4821467045 -0.1162183495 0.3041834326 0 -2.7254914411 -0.8949777801 1.3848609548 0 0.3904371573 0.8085032683 -0.4964256006 0 -1.640524811 -0.5930691227 -0.7777743648 0 0.840209022 1.3082798379 -1.7351560202 0 0.4933827427 1.5525657702 0.6893641908 0 0.4977173138 -1.643235846 -0.2145351527 0 1.3840860527 2.5927489469 -1.769192196 0 1.0504275511 2.8360502704 0.6089295383 0 0.7681540964 0.4671254793 -2.9837594022 0 0.0347515269 1.0286717448 2.026202968 0 1.4838232711 3.3542373592 -0.6050149669 0 -3.055762992 1.110819031 0.4168017116 0 1.9823002247 -1.3925483916 0.0618543991 0 -3.7161016474 1.1332252005 1.6285045516 0 -3.474528389 -0.1411308061 2.1868155687 0 -1.8868824711 -1.6310844443 -0.9824589438 0 -1.8610358659 0.0212924332 -1.6489039982 0 1.7399880107 2.993886371 -2.7121240733 0 1.1427982093 3.4262123262 1.5148818902 0 1.2642815091 0.9702725075 -3.8154256386 0 1.2487027524 -0.5050474563 -2.8372968889 0 -0.2652402396 0.2670001085 -3.2831300673 0 -0.0936095733 -0.0525230124 2.0358900635 0 0.7531113141 1.2986716479 2.8044735517 0 -0.9273134659 1.4716403962 2.301253693 0 1.9114965433 4.3502797477 -0.6462676597 0 -2.9481846505 1.8519457962 -0.3595694451 0 2.4378852838 -0.8167358723 -0.7407789039 0 2.1020411327 -0.8497062437 0.9985529789 0 -4.2891907494 1.9456033928 2.046293479 0 -3.8177691835 -0.5382120247 3.131488089 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] 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 0 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9209,-2.9271,.2128;-.0034,-2.759,-.2014;-.2133,-.5034,-.4738;-2.4821,-.1162,.3042;-2.7255,-.895,1.3849;.3904,.8085,-.4964;-1.6405,-.5931,-.7778;.8402,1.3083,-1.7352;.4934,1.5526,.6894;.4977,-1.6432,-.2145;1.3841,2.5927,-1.7692;1.0504,2.8361,.6089;.7682,.4671,-2.9838;.0348,1.0287,2.0262;1.4838,3.3542,-.605;-3.0558,1.1108,.4168;1.9823,-1.3925,.0619;-3.7161,1.1332,1.6285;-3.4745,-.1411,2.1868;-1.8869,-1.6311,-.9825;-1.861,.0213,-1.6489;1.74,2.9939,-2.7121;1.1428,3.4262,1.5149;1.2643,.9703,-3.8154;1.2487,-.505,-2.8373;-.2652,.267,-3.2831;-.0936,-.0525,2.0359;.7531,1.2987,2.8045;-.9273,1.4716,2.3013;1.9115,4.3503,-.6463;-2.9482,1.8519,-.3596;2.4379,-.8167,-.7408;2.102,-.8497,.9986;-4.2892,1.9456,2.0463;-3.8178,-.5382,3.1315; oldchk=opt-b3lyp-pople.chk #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 metazachlor CONF41 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 34 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1007 A 893 A 893 1295 1007 73 73 1592.2150389806 35 35 35 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 -0.0425705017 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.958205 0.000000 4.021055 2.281698 0.000000 6.091111 3.658423 2.429529 0.000000 6.114269 3.660666 3.149416 1.354085 0.000000 4.567330 3.601273 1.444314 3.122150 4.018718 0.000000 5.218716 2.775554 1.461964 1.451326 2.438297 2.483620 0.000000 5.105079 4.427966 2.446034 4.150440 5.225234 1.409441 3.268906 0.000000 5.117303 4.430537 2.465599 3.433217 4.103089 1.403682 3.363006 2.461354 0.000000 2.775328 1.223185 1.368251 3.388280 3.675192 2.470222 2.447891 3.337819 3.321175 0.000000 6.062867 5.746677 3.716956 5.156079 6.245071 2.406409 4.503401 1.395285 2.814220 4.598497 0.000000 6.071974 5.750786 3.731087 4.613875 5.364718 2.401738 4.574170 2.805889 1.401464 4.587765 2.413708 0.000000 5.135441 4.329535 2.864471 4.659969 5.757233 2.538905 3.433965 1.507230 3.839989 3.492186 2.524445 4.312644 0.000000 5.221665 4.394295 2.942543 3.257438 3.425009 2.557077 3.646763 3.856782 1.507297 3.517717 4.321119 2.511350 5.094402 0.000000 6.495279 6.304464 4.216472 5.347861 6.303473 2.772733 5.037125 2.424335 2.429488 5.108779 1.394676 1.389248 3.808677 3.798865 0.000000 7.215682 4.967347 3.387936 1.359169 2.251541 3.577943 2.516574 4.455167 3.586902 4.539893 5.165941 4.458042 5.157567 3.485427 5.165741 0.000000 1.805107 2.424744 2.428654 4.649627 4.915407 2.773145 3.803815 3.439199 3.359217 1.530759 4.426419 4.364484 3.769390 3.676128 4.819250 5.636924 0.000000 7.908180 5.681723 4.400838 2.199450 2.270304 4.635130 3.616392 5.666112 4.333312 5.372318 6.299720 5.163230 6.467242 3.773327 6.079533 1.380135 6.426952 0.000000 7.249760 4.960379 4.224374 2.128320 1.331342 4.799953 3.515197 6.008295 4.566759 4.878682 6.835951 5.641680 6.716039 3.702604 6.678111 2.208097 5.988195 1.412109 0.000000 5.120801 2.330206 2.081174 2.074755 2.617121 3.372536 1.086307 4.079638 4.312341 2.505229 5.399903 5.578136 3.931527 4.451857 6.029723 3.292757 4.014731 4.219547 3.845111 0.000000 5.918218 3.643657 2.090721 2.054078 3.284899 2.648969 1.088546 2.993409 3.654529 3.223629 4.142182 4.636517 2.982155 4.256199 4.835939 2.623277 4.438116 3.926712 4.164431 1.781900 0.000000 6.708754 6.514514 4.588728 6.049569 7.200629 3.392124 5.294887 2.146005 3.898917 5.411478 1.084757 3.395556 2.720803 5.405705 2.152994 6.027881 5.195621 7.216095 7.811474 6.126686 4.788959 0.000000 6.724653 6.520422 4.608188 5.211030 5.801142 3.385824 5.399795 3.891008 2.147969 5.395027 3.396767 1.085160 5.397622 2.690245 2.148358 4.918815 5.102598 5.373975 5.873426 6.402494 5.534080 4.290818 0.000000 5.844675 5.345643 3.939744 5.673391 6.814721 3.435918 4.484335 2.149793 4.607221 4.514915 2.614164 4.806431 1.091315 5.969906 4.004775 6.049321 4.596931 7.380186 7.727770 4.972182 3.919437 2.353420 5.870143 0.000000 4.238569 3.687300 2.779172 4.892783 5.811444 2.818105 3.549228 2.160958 4.152303 2.956067 3.279561 4.804032 1.094303 5.242099 4.464577 5.632815 3.119439 6.875798 6.905292 3.813172 3.370428 3.535473 5.865789 1.770183 0.000000 5.707444 4.326954 2.913526 4.234424 5.403070 2.913565 2.984616 2.168526 4.243689 3.694236 3.228218 4.845527 1.094339 5.372072 4.445510 4.710472 4.358263 6.064894 6.355030 3.394928 2.297309 3.432622 5.914737 1.765607 1.756943 0.000000 4.546819 3.512599 2.552646 2.950928 2.839079 2.718141 3.256047 4.116381 2.175776 2.818590 4.864124 3.418902 5.119527 1.088831 4.590064 3.570597 3.162576 3.833329 3.385446 3.849430 4.087414 5.931807 3.728506 6.093265 5.074892 5.331372 0.000000 5.410417 5.106064 3.863709 4.326691 4.350641 3.356744 4.705388 4.540475 2.146068 4.223086 4.794912 2.696728 5.847678 1.092999 4.047703 4.499310 4.034294 4.624299 4.508600 5.467531 5.319590 5.854958 2.518200 6.647722 5.943786 6.257819 1.770137 0.000000 6.206331 5.001490 3.480112 2.987824 3.110322 3.162788 3.775197 4.409470 2.150143 4.249984 4.813313 2.938883 5.640481 1.094277 4.219496 2.865597 4.656645 2.888677 3.017024 4.618489 4.310347 5.879259 2.953658 6.516765 5.920054 5.751073 1.757428 1.762662 0.000000 7.397063 7.376071 5.301179 6.336960 7.289710 3.857493 6.088583 3.403983 3.409129 6.173119 2.151287 2.147056 4.674397 4.658042 1.084761 6.024773 5.786754 6.869781 7.563623 7.093478 5.829015 2.477293 2.472926 4.678344 5.367877 5.325824 5.531645 4.749925 5.003328 0.000000 7.590269 5.473353 3.611084 2.128715 3.261628 3.500557 2.804098 4.066908 3.610301 4.910353 4.615668 4.230290 4.755552 3.907377 4.686130 1.078700 5.917265 2.249154 3.276197 3.694029 2.489090 5.368194 4.767392 5.519525 5.413725 4.272874 4.184952 4.900701 3.362816 5.471779 0.000000 2.365606 3.165932 2.682994 5.078325 5.584346 2.625482 4.084706 2.838494 3.382305 2.173542 3.713854 4.133957 3.076892 4.103263 4.280851 5.935961 1.087813 6.876584 6.632035 4.407402 4.472997 4.346735 4.976732 3.744889 2.430369 3.865866 3.834368 4.458949 5.080865 5.194619 6.023033 0.000000 2.367117 3.085118 2.765621 4.694138 4.843176 2.813220 4.150663 3.704361 2.907626 2.162204 4.475083 3.852596 4.401376 2.976248 4.541670 5.548427 1.089229 6.178968 5.745622 4.521777 4.844961 5.354756 4.412507 5.214264 3.944708 5.018353 2.555866 3.113918 4.032700 5.457252 5.886272 1.771766 0.000000 8.893215 6.749313 5.381522 3.248302 3.309313 5.445855 4.629865 6.404396 4.986857 6.395749 6.867518 5.600932 7.284509 4.420141 6.507025 2.207590 7.376507 1.078396 2.244522 5.266604 4.822177 7.751931 5.655184 8.133393 7.779679 6.885684 4.647098 5.139861 3.404683 7.175018 2.755947 7.787929 7.054032 0.000000 7.722325 5.530751 5.098145 3.155252 2.090708 5.717027 4.475012 6.985021 5.377858 5.571389 7.802492 6.438034 7.709582 4.303335 7.564357 3.266417 6.617654 2.250111 1.080691 4.674105 5.195575 8.804101 6.552656 8.738557 7.829217 7.376731 3.912236 4.937006 3.617116 8.425751 4.319319 7.362421 6.300047 2.751222 0.000000 C14H16ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6545,-1.959,-.7657;-1.1578,-2.452,.7423;-.2243,-.3742,.6094;2.1474,-.8836,.7453;2.4067,-2.0079,.0367;-.2755,.9836,.1198;.8993,-.7372,1.4715;-.8677,1.9619,.9438;.2756,1.2978,-1.1323;-1.1886,-1.3024,.3255;-.88,3.2826,.4939;.237,2.6363,-1.5458;-1.5012,1.5885,2.2594;.8969,.2632,-2.0354;-.3263,3.6188,-.7412;3.1383,.0387,.6243;-2.3115,-.7692,-.5678;4.0997,-.5136,-.1977;3.5894,-1.7869,-.533;.6683,-1.677,1.9649;1.0505,.0457,2.2125;-1.335,4.0496,1.1115;.6541,2.8996,-2.5124;-2.0069,2.4491,2.7006;-2.2364,.7876,2.1344;-.7621,1.229,2.982;.6128,-.7544,-1.7719;.6077,.4452,-3.0736;1.9887,.3179,-1.9857;-.3457,4.6494,-1.0791;3.0781,.9932,1.1233;-2.7459,.137,-.1512;-1.9264,-.5515,-1.5631;5.0312,-.0668,-.5068;4.0353,-2.5474,-1.158; 0.4089434 0.3045807 0.2236030 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= 893 RedAO= T EigKep= 1.63D-06 NBF= 893 NBsUse= 889 1.00D-06 EigRej= 8.44D-07 NBFU= 889 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= 997 997 997 997 997 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.09987257897 -1243.15241737749 -0.052544798517 -1243.15238252061 0.000034856879 -1243.15265555248 -0.000273031871 -1243.15268997072 -0.000034418238 -1243.15269464812 -0.000004677405 -1243.15269508563 -0.000000437506 -1243.15269510308 -0.000000017452 -1243.15269510631 -0.000000003232 -1243.15269510636 -0.000000000044 -1243.15269510648 -0.000000000124 -1243.15269511 11 1.238325875982e+03 -6.098999744115e+03 2.025349421138e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413532197 LenY= 1412517141 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. PT20149.800S 2024-09-13T00:18:29.000 -101.54583 -19.10913 -14.39350 -14.36026 -14.33368 -10.29458 -10.25031 -10.23721 -10.21689 -10.20761 -10.19311 -10.19302 -10.19200 -10.17836 -10.17406 -10.17353 -10.16645 -10.16539 -10.15977 -9.46019 -7.22417 -7.21525 -7.21522 -1.06351 -1.05234 -0.96258 -0.86587 -0.85863 -0.83994 -0.79111 -0.78864 -0.76188 -0.73517 -0.70520 -0.68398 -0.67912 -0.62568 -0.60623 -0.58846 -0.58175 -0.55751 -0.53972 -0.52410 -0.51080 -0.49414 -0.47745 -0.47151 -0.45293 -0.44847 -0.44043 -0.43502 -0.42675 -0.42200 -0.41570 -0.41007 -0.40875 -0.40758 -0.40167 -0.39424 -0.39200 -0.37566 -0.35514 -0.35191 -0.35058 -0.31058 -0.30774 -0.30540 -0.29052 -0.27742 -0.26614 -0.26040 -0.25314 -0.24976 -0.02797 -0.01996 -0.01036 -0.00134 0.00093 0.00565 0.01615 0.01660 0.01823 0.03264 0.03475 0.03622 0.04122 0.04408 0.04751 0.05165 0.06097 0.06358 0.06606 0.06753 0.07292 0.07583 0.07866 0.08264 0.09052 0.09103 0.09378 0.10023 0.10440 0.10826 0.10872 0.11047 0.11776 0.11968 0.12958 0.13036 0.13438 0.13798 0.14024 0.14517 0.14696 0.15078 0.15644 0.15873 0.16018 0.16154 0.16453 0.16842 0.17307 0.17602 0.17991 0.18223 0.18551 0.18721 0.18874 0.19365 0.19410 0.19808 0.20028 0.20510 0.20584 0.20994 0.21281 0.21553 0.21924 0.22223 0.22353 0.22612 0.22968 0.23346 0.23804 0.24048 0.24407 0.24532 0.24945 0.25539 0.25845 0.26285 0.26346 0.26862 0.27019 0.27245 0.27520 0.28319 0.28566 0.28776 0.29173 0.29420 0.29828 0.30095 0.30493 0.31183 0.31521 0.31651 0.31873 0.32451 0.32836 0.33506 0.33565 0.34042 0.34667 0.35024 0.35334 0.35834 0.36284 0.36358 0.36591 0.37281 0.37881 0.38000 0.38718 0.39246 0.39331 0.39688 0.40592 0.40894 0.41433 0.42016 0.42592 0.42956 0.43432 0.44016 0.44061 0.44248 0.45312 0.45389 0.45941 0.46332 0.46982 0.47330 0.47907 0.48206 0.48327 0.48898 0.49547 0.50169 0.50916 0.51565 0.51853 0.52025 0.52420 0.52969 0.53345 0.53706 0.54000 0.54803 0.55232 0.55473 0.55652 0.56251 0.57067 0.57309 0.57930 0.58125 0.58627 0.58723 0.58875 0.59236 0.59870 0.60636 0.61106 0.61379 0.61645 0.62081 0.62443 0.63021 0.63398 0.63725 0.64155 0.64932 0.65117 0.65441 0.65917 0.66549 0.66982 0.67822 0.68080 0.68229 0.68979 0.69501 0.69597 0.69872 0.70261 0.71304 0.71540 0.72193 0.72607 0.73143 0.73836 0.74222 0.74920 0.75172 0.75919 0.76373 0.76630 0.77182 0.77330 0.77618 0.78874 0.79012 0.79605 0.79876 0.80268 0.81547 0.82129 0.82894 0.83277 0.84310 0.84765 0.85616 0.86714 0.87367 0.87590 0.88107 0.88839 0.89737 0.90495 0.90660 0.91874 0.92199 0.92508 0.94082 0.94662 0.95099 0.95450 0.95980 0.97452 0.97971 0.98187 0.98869 0.99574 1.01005 1.01472 1.02796 1.03242 1.03375 1.03835 1.04838 1.04892 1.05123 1.05773 1.06526 1.07858 1.08081 1.08798 1.09278 1.09498 1.09872 1.10964 1.11548 1.13038 1.13331 1.13934 1.14062 1.14148 1.14822 1.15020 1.15244 1.15982 1.16670 1.16904 1.17336 1.17600 1.18391 1.18929 1.19012 1.19635 1.19956 1.20282 1.20583 1.21382 1.21692 1.22267 1.22859 1.23045 1.23678 1.24064 1.25396 1.25721 1.25844 1.26119 1.26889 1.27383 1.28093 1.28430 1.28875 1.29324 1.29923 1.30373 1.31037 1.31358 1.32748 1.33166 1.33812 1.34602 1.34849 1.35203 1.36029 1.36733 1.37555 1.37896 1.38128 1.38864 1.39322 1.39499 1.39977 1.40830 1.41543 1.42570 1.42974 1.43202 1.43876 1.44910 1.45173 1.45603 1.46394 1.47495 1.47734 1.48316 1.48817 1.49888 1.50304 1.51219 1.52468 1.53034 1.53147 1.53435 1.54588 1.55129 1.56272 1.56844 1.57230 1.58813 1.59238 1.59913 1.60367 1.61779 1.62755 1.63796 1.64121 1.65951 1.66674 1.68009 1.68437 1.70164 1.70322 1.71523 1.72127 1.73603 1.74075 1.75173 1.76715 1.78055 1.78566 1.79763 1.80268 1.81279 1.81708 1.82512 1.84215 1.84391 1.85362 1.86305 1.88052 1.88738 1.90137 1.91614 1.93662 1.94285 1.95229 1.95549 1.96971 1.98103 1.99519 2.00331 2.01670 2.02433 2.02963 2.04056 2.04639 2.06750 2.07025 2.07593 2.07979 2.09303 2.10160 2.10254 2.10605 2.10858 2.11756 2.12937 2.13194 2.13888 2.16038 2.16129 2.17000 2.17578 2.19279 2.19897 2.20814 2.21598 2.23476 2.25132 2.25397 2.26237 2.27105 2.28477 2.29375 2.29861 2.30791 2.32003 2.33950 2.37481 2.38561 2.39132 2.40391 2.40815 2.42817 2.44188 2.44780 2.45845 2.47542 2.48038 2.49829 2.50109 2.51135 2.53265 2.53794 2.54681 2.55148 2.57085 2.60028 2.61375 2.62514 2.63778 2.66275 2.67756 2.70242 2.71366 2.72086 2.73607 2.73816 2.75193 2.76388 2.76988 2.78204 2.79548 2.80011 2.80871 2.81471 2.82552 2.83705 2.83948 2.84996 2.85806 2.86446 2.87875 2.88593 2.90508 2.90975 2.91216 2.91787 2.92581 2.93454 2.95267 2.95789 2.96609 2.97203 2.97696 2.99120 2.99319 3.00759 3.01670 3.02955 3.03130 3.04436 3.04709 3.05821 3.06668 3.07393 3.08134 3.09316 3.11101 3.11515 3.12095 3.12365 3.13085 3.14770 3.16098 3.16195 3.17408 3.18423 3.18920 3.20741 3.21258 3.22604 3.23055 3.24438 3.24996 3.25764 3.26421 3.27110 3.29058 3.29797 3.30456 3.30866 3.31155 3.32200 3.33329 3.33582 3.34623 3.36047 3.36748 3.37664 3.38093 3.38733 3.39406 3.40127 3.41559 3.42512 3.43332 3.43830 3.45098 3.45545 3.46080 3.46667 3.48132 3.48931 3.50029 3.51449 3.51675 3.53913 3.55515 3.55738 3.57478 3.57985 3.59086 3.60382 3.61374 3.62164 3.62700 3.63480 3.65384 3.65625 3.67213 3.68946 3.70542 3.71271 3.72991 3.73287 3.74046 3.74490 3.76705 3.79249 3.80054 3.81522 3.82083 3.82800 3.84831 3.85794 3.86510 3.87082 3.90026 3.90662 3.92406 3.93718 3.96158 3.97577 3.99009 4.00631 4.02098 4.03667 4.05092 4.05619 4.06780 4.08632 4.11513 4.11997 4.13180 4.13680 4.14951 4.16371 4.16752 4.17953 4.18944 4.20481 4.21862 4.22506 4.23669 4.26007 4.27091 4.27458 4.29556 4.29839 4.31573 4.31944 4.32460 4.33697 4.34728 4.37014 4.37157 4.38115 4.39367 4.39938 4.40843 4.41446 4.41672 4.42827 4.43382 4.44072 4.45683 4.46095 4.46830 4.47332 4.49118 4.50114 4.51091 4.51821 4.52900 4.53722 4.55265 4.56320 4.56666 4.57702 4.59755 4.60632 4.62094 4.63619 4.64494 4.66600 4.67757 4.68549 4.69178 4.70972 4.71994 4.74383 4.75235 4.75377 4.78076 4.79288 4.82985 4.85231 4.86825 4.89193 4.90913 4.92874 4.93445 4.95988 4.97019 4.98572 5.02438 5.03209 5.05216 5.07241 5.12728 5.14383 5.16583 5.16901 5.17171 5.17619 5.18908 5.23345 5.24415 5.26777 5.29898 5.33057 5.38819 5.41164 5.43319 5.44179 5.46986 5.48695 5.56709 5.64260 5.67620 5.69995 5.71342 5.74541 5.75130 5.76835 5.79030 5.81008 5.82733 5.84745 5.85063 5.86322 5.86757 5.90082 5.92328 5.95399 5.96422 6.04293 6.10206 6.12447 6.20549 6.21417 6.26378 6.31667 6.45009 6.57947 6.63539 6.71762 6.94066 7.11085 7.12314 7.14160 7.15625 7.17537 7.20773 7.21699 7.23466 7.25542 7.28243 7.30155 7.32804 7.34804 7.35195 7.36380 7.36958 7.37846 7.38702 7.40664 7.42584 7.43834 7.44909 7.46171 7.47941 7.48783 7.51454 7.53528 7.53980 7.54794 7.56186 7.60855 7.62375 7.65868 7.67417 7.68735 7.69236 7.75254 7.77172 7.79040 7.81474 7.83759 7.88000 7.88690 7.95897 7.97861 7.98036 8.00265 8.00996 8.01825 8.07648 8.09298 8.10158 8.12704 8.14897 8.15415 8.18074 8.21240 8.22586 8.30138 8.32950 8.33244 8.37140 8.40381 8.42366 8.48862 8.50013 8.57217 8.60788 8.78719 9.38239 10.04219 10.21000 10.50814 10.54407 10.62290 10.65661 10.68095 10.76539 10.80479 10.92033 10.93646 11.05589 11.26752 11.39603 11.53622 12.20409 14.41367 14.47445 14.68839 14.84063 15.11483 24.19212 24.28431 24.43554 24.47658 24.50554 24.54798 24.97067 24.97455 25.15431 25.23166 25.36580 25.37612 25.49738 25.76400 26.10316 26.29562 28.07137 36.18043 36.19836 36.22226 50.46775 216.07888 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 34 35 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.433832 -0.803850 0.115928 -0.048934 -0.918445 0.088488 0.495809 0.234362 0.161994 0.884937 -0.541810 -0.125446 -0.619918 -0.733456 -0.277309 0.092642 -0.377885 -0.259661 0.090186 0.202382 0.185042 0.146899 0.146433 0.141711 0.184160 0.191362 0.158948 0.156166 0.197897 0.152032 0.203377 0.272227 0.271773 0.179750 0.186041 -0.00000 2.8607 9.1367 0.5443 9.5895 -123.0685 -134.2472 -109.5563 -7.7700 -3.8270 4.5560 -0.7779 -11.9565 12.7344 -7.7700 -3.8270 4.5560 52.9345 74.3378 7.8307 7.0793 28.0008 -2.9270 2.2380 6.0841 -11.9604 0.2829 -3505.4838 -2514.2513 -987.4430 -28.8646 -111.4416 -56.2251 21.6017 1.9084 -7.2227 -1063.0572 -766.7633 -568.4482 51.0869 -34.8738 -4.0694 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON04 ALCAMI 2024-09-13T00:00:00.000 0 Single Point metazachlor CONF41 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.1526951 RMSD=5.793e-09 Dipole=-0.1122602,3.6308089,-1.0191471 Quadrupole=0.4228735,-11.6843664,11.2614929,1.3262044,-0.0470486,1.9780756 PG=C01 [X(C14H16Cl1N3O1)] 0 2.9208562633 -2.9270622649 0.2128203382 0 -0.0033849402 -2.7589888687 -0.2013522986 0 -0.213333875 -0.5033619947 -0.473773734 0 -2.4821467045 -0.1162183495 0.3041834326 0 -2.7254914411 -0.8949777801 1.3848609548 0 0.3904371573 0.8085032683 -0.4964256006 0 -1.640524811 -0.5930691227 -0.7777743648 0 0.840209022 1.3082798379 -1.7351560202 0 0.4933827427 1.5525657702 0.6893641908 0 0.4977173138 -1.643235846 -0.2145351527 0 1.3840860527 2.5927489469 -1.769192196 0 1.0504275511 2.8360502704 0.6089295383 0 0.7681540964 0.4671254793 -2.9837594022 0 0.0347515269 1.0286717448 2.026202968 0 1.4838232711 3.3542373592 -0.6050149669 0 -3.055762992 1.110819031 0.4168017116 0 1.9823002247 -1.3925483916 0.0618543991 0 -3.7161016474 1.1332252005 1.6285045516 0 -3.474528389 -0.1411308061 2.1868155687 0 -1.8868824711 -1.6310844443 -0.9824589438 0 -1.8610358659 0.0212924332 -1.6489039982 0 1.7399880107 2.993886371 -2.7121240733 0 1.1427982093 3.4262123262 1.5148818902 0 1.2642815091 0.9702725075 -3.8154256386 0 1.2487027524 -0.5050474563 -2.8372968889 0 -0.2652402396 0.2670001085 -3.2831300673 0 -0.0936095733 -0.0525230124 2.0358900635 0 0.7531113141 1.2986716479 2.8044735517 0 -0.9273134659 1.4716403962 2.301253693 0 1.9114965433 4.3502797477 -0.6462676597 0 -2.9481846505 1.8519457962 -0.3595694451 0 2.4378852838 -0.8167358723 -0.7407789039 0 2.1020411327 -0.8497062437 0.9985529789 0 -4.2891907494 1.9456033928 2.046293479 0 -3.8177691835 -0.5382120247 3.131488089