Gaussian 16 GINC-HAMILTON16 APULGAR Optimization quinoxyfen CONF3 water EM64L-G16RevC.01 30-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 78 78 504 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C15H8Cl2FNO)] C1[X(C15H8Cl2FNO)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 300.07100319999995 0 1 AuxInfo=1/0/N:2;3;4;5;6;7;10;12;13;15;16;17;18;19;20;26;27;25;28;14;1;8;9;11;21;22;23;24/rA:28nH0C0C0C0C0C0C0H0H0C0H0C0C0O0C0C0C0C0C0C0H0H0H0H0F0Cl0Cl0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1086,.2172,2.4831;-.0815,2.8271,-.0262;-.0526,1.5503,.4534;1.0797,.726,.2133;1.0161,3.3004,-.7597;2.1263,1.3186,-.5529;1.2785,-.6055,.6645;1.0003,4.3151,-1.1395;4.0655,1.0666,-1.4415;2.4166,-1.3015,.3619;2.5459,-2.3151,.7148;3.4211,-.6905,-.4032;3.2933,.5876,-.8559;-1.1043,1.1126,1.1969;-2.1478,.471,.581;-4.3077,-.8533,-.476;-2.2082,.2405,-.785;-3.1685,.0369,1.4178;-4.2593,-.6291,.8871;-3.3029,-.4294,-1.3182;-1.4222,.5694,-1.4519;-.9352,3.4656,.1547;-5.0588,-.9714,1.5307;-3.36,-.6155,-2.3825;-5.3657,-1.5039,-.9921;.1163,-1.4367,1.6363;4.8446,-1.5985,-.7556;2.074,2.5858,-1.0238; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6517913/Gau-1412323.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6517913/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization quinoxyfen CONF3 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1 12 12 12 12 12 12 1 1 12 1 12 12 16 12 12 12 12 12 12 1 1 1 1 19 35 35 14 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 18.9984033 34.9688527 34.9688527 14.0030740 1 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 3 3 2 -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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 9 10 10 12 12 14 15 15 16 16 16 17 17 18 19 20 18 3 5 22 4 14 6 7 8 28 13 28 10 26 13 11 12 13 27 15 17 18 19 20 25 20 21 19 23 24 1.0821 1.3641 1.4024 1.0814 1.4211 1.3602 1.426 1.4198 1.0835 1.3037 1.41 1.3529 1.368 1.728 1.081 1.0811 1.4028 1.3619 1.7248 1.3712 1.3866 1.3894 1.3823 1.3778 1.345 1.3899 1.082 1.3839 1.0819 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 4 3 3 6 2 2 8 4 4 13 4 4 10 7 7 11 10 10 13 6 6 9 3 14 14 17 19 19 20 15 15 20 1 1 15 16 16 18 16 16 17 5 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 12 12 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 28 5 22 22 4 14 14 6 7 7 8 28 28 13 28 28 10 26 26 11 12 12 13 27 27 9 12 12 15 17 18 18 20 25 25 20 21 21 15 19 19 18 23 23 17 24 24 6 118.8965 120.6968 120.4067 120.0249 118.488 121.4483 115.7536 127.0013 117.2416 119.2084 123.781 117.0103 120.4955 123.2242 116.2801 121.5523 122.3896 116.0551 120.2845 119.6584 120.0559 121.5242 118.2364 120.2383 118.5491 119.5209 121.9294 119.5716 123.599 115.7696 120.6284 121.8247 118.97 119.2054 119.4955 121.6749 118.8296 120.0169 120.0907 119.8921 118.9377 120.629 120.4329 119.2213 120.6571 120.1214 118.3133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 22 22 3 3 22 22 2 2 14 14 2 4 3 3 7 7 3 3 6 6 2 8 4 4 28 28 4 13 4 4 26 26 7 7 11 11 10 10 27 27 3 3 14 14 18 18 14 14 17 17 20 20 25 25 19 19 25 25 15 15 21 21 1 1 15 15 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 3 5 5 5 5 4 4 4 4 14 14 6 6 6 6 7 7 7 7 28 28 13 13 13 13 28 28 10 10 10 10 12 12 12 12 13 13 13 13 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 19 19 19 19 4 14 4 14 8 28 8 28 6 7 6 7 15 15 13 28 13 28 10 26 10 26 6 6 9 12 9 12 5 5 11 12 11 12 13 27 13 27 6 9 6 9 17 18 20 21 20 21 1 19 1 19 18 23 18 23 17 24 17 24 16 24 16 24 16 23 16 23 0.3415 178.1087 -179.6654 -1.8982 -179.746 0.4483 0.2609 -179.5448 -0.7656 178.5291 -178.4652 0.8295 92.1433 -90.1227 -179.6903 0.5041 0.9432 -178.8625 179.7483 -0.917 -0.9662 178.3686 -0.7231 179.4672 179.8066 -0.4604 -0.3748 179.3583 0.2234 -179.5898 -179.8984 0.4931 0.7269 -178.8815 0.0357 179.6589 -179.5737 0.0495 -0.0478 179.6759 -179.6636 0.0601 -0.4542 178.9204 179.4514 -0.541 0.106 -179.8864 0.2607 -179.5624 179.6553 -0.1678 -0.1697 -179.9394 179.8135 0.0437 0.1092 179.9757 -179.8739 -0.0074 -0.0752 -179.9424 179.9174 0.0502 -179.627 0.1433 0.196 179.9662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 524 A 504 A 818 524 1702.3585720185 28 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= 504 RedAO= T EigKep= 1.24D-06 NBF= 504 NBsUse= 500 1.00D-06 EigRej= 9.22D-07 NBFU= 500 Berny optimization. local minimum Step number 11 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.01818 0.01864 0.01944 0.02072 0.02143 0.02186 0.02205 0.02224 0.02234 0.02253 0.02266 0.02277 0.02283 0.02300 0.02302 0.02313 0.02329 0.02337 0.02358 0.02385 0.02418 0.02464 0.02587 0.03355 0.15310 0.15921 0.15998 0.16001 0.16010 0.16041 0.16046 0.16094 0.17979 0.22026 0.22449 0.22787 0.23376 0.23685 0.24076 0.24788 0.24910 0.24997 0.25008 0.25157 0.25416 0.28112 0.31479 0.32715 0.33551 0.35609 0.35745 0.35752 0.35770 0.35796 0.35831 0.35867 0.35903 0.38181 0.40775 0.42879 0.43351 0.43482 0.44292 0.44681 0.45967 0.47753 0.48178 0.48702 0.49525 0.49995 0.50735 0.51690 0.52407 0.54318 0.54817 0.63352 0.67801 -6.70548979e-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 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 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 2.04611 2.58963 2.65636 2.04490 2.69375 2.60797 2.72258 2.69612 2.05072 2.48832 2.67495 2.57991 2.59685 3.33087 2.04364 2.04324 2.65799 2.58347 3.32357 2.62852 2.63098 2.63395 2.61970 2.61250 2.58517 2.63799 2.04453 2.62865 2.04616 2.04625 2.07889 2.09177 2.11250 2.10074 2.05806 2.12331 2.01536 2.22647 2.04136 2.08309 2.15964 2.04044 2.10123 2.15067 2.03128 2.12697 2.14181 2.01436 2.10170 2.08324 2.09824 2.12859 2.06163 2.09296 2.07262 2.08486 2.12570 2.08236 2.15204 2.01550 2.11554 2.14074 2.07001 2.07243 2.08110 2.11161 2.09048 2.08605 2.10925 2.08788 2.06814 2.09875 2.11630 2.07298 2.09911 2.11109 2.06093 0.00876 3.10159 -3.14095 -0.04812 3.14126 0.00477 0.00789 -3.12860 -0.01665 3.12579 -3.10762 0.03482 1.57416 -1.61686 -3.12715 0.01298 0.01369 -3.12937 3.12390 -0.02872 -0.01683 3.11374 -0.00874 3.13784 3.13898 -0.00156 -0.00125 3.14140 -0.00063 3.13955 -3.13894 0.00763 0.01292 -3.12369 0.00557 -3.14075 -3.13106 0.00581 -0.00845 3.13424 3.13795 -0.00255 0.02668 -3.13058 3.12615 -0.01172 0.00110 -3.13678 0.00812 -3.12783 3.13440 -0.00155 -0.00098 -3.14004 3.14001 0.00095 0.00055 3.14008 -3.14045 -0.00091 -0.00058 -3.14010 3.13734 -0.00218 -3.13442 0.00461 0.00145 3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00003 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -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 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00002 0.00004 -0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00007 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00000 -0.00001 0.00002 -0.00002 -0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00004 -0.00000 0.00002 0.00003 0.00000 0.00005 0.00002 -0.00002 -0.00001 -0.00005 -0.00003 0.00009 0.00011 0.00007 0.00002 0.00006 0.00000 -0.00006 -0.00002 -0.00004 -0.00000 -0.00001 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00000 -0.00005 -0.00000 0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00003 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00008 0.00006 -0.00005 -0.00004 -0.00002 -0.00002 0.00005 0.00004 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00005 -0.00006 0.00001 0.00000 -0.00000 -0.00002 0.00007 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00004 -0.00003 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00000 -0.00001 0.00002 -0.00002 -0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00002 0.00003 0.00000 0.00004 0.00002 -0.00002 0.00000 -0.00004 -0.00002 0.00005 0.00008 0.00007 0.00001 0.00005 -0.00001 -0.00006 -0.00001 -0.00004 0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00002 0.00002 -0.00000 -0.00005 -0.00001 0.00001 -0.00005 -0.00003 0.00001 0.00002 0.00003 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00014 0.00011 -0.00005 -0.00005 -0.00002 -0.00001 0.00005 0.00005 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 2.04611 2.58962 2.65635 2.04490 2.69373 2.60801 2.72253 2.69613 2.05072 2.48832 2.67493 2.57998 2.59684 3.33086 2.04363 2.04323 2.65798 2.58346 3.32359 2.62854 2.63099 2.63394 2.61968 2.61252 2.58513 2.63796 2.04453 2.62865 2.04616 2.04625 2.07889 2.09176 2.11250 2.10076 2.05803 2.12333 2.01536 2.22648 2.04134 2.08310 2.15965 2.04042 2.10125 2.15068 2.03125 2.12699 2.14178 2.01436 2.10170 2.08321 2.09826 2.12860 2.06162 2.09295 2.07264 2.08484 2.12570 2.08233 2.15205 2.01549 2.11554 2.14073 2.07002 2.07243 2.08109 2.11159 2.09050 2.08605 2.10925 2.08787 2.06814 2.09872 2.11632 2.07299 2.09909 2.11111 2.06091 0.00877 3.10163 -3.14096 -0.04810 3.14128 0.00477 0.00793 -3.12858 -0.01666 3.12580 -3.10766 0.03480 1.57421 -1.61678 -3.12708 0.01299 0.01374 -3.12937 3.12384 -0.02873 -0.01687 3.11374 -0.00875 3.13781 3.13894 -0.00159 -0.00123 3.14142 -0.00063 3.13950 -3.13895 0.00764 0.01287 -3.12372 0.00558 -3.14073 -3.13103 0.00585 -0.00845 3.13424 3.13794 -0.00256 0.02682 -3.13047 3.12610 -0.01177 0.00108 -3.13679 0.00818 -3.12778 3.13443 -0.00153 -0.00099 -3.14006 3.14000 0.00093 0.00056 3.14008 -3.14043 -0.00091 -0.00058 -3.14009 3.13734 -0.00217 -3.13443 0.00461 0.00145 3.14049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.000657 0.000165 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.481600e-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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 9 10 10 12 12 14 15 15 16 16 16 17 17 18 19 20 18 3 5 22 4 14 6 7 8 28 13 28 10 26 13 11 12 13 27 15 17 18 19 20 25 20 21 19 23 24 1.0828 1.3704 1.4057 1.0821 1.4255 1.3801 1.4407 1.4267 1.0852 1.3168 1.4155 1.3652 1.3742 1.7626 1.0814 1.0812 1.4065 1.3671 1.7588 1.391 1.3923 1.3938 1.3863 1.3825 1.368 1.396 1.0819 1.391 1.0828 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 2 2 4 3 3 6 2 2 8 4 4 13 4 4 10 7 7 11 10 10 13 6 6 9 3 14 14 17 19 19 20 15 15 20 1 1 15 16 16 18 16 16 17 5 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 12 12 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 28 5 22 22 4 14 14 6 7 7 8 28 28 13 28 28 10 26 26 11 12 12 13 27 27 9 12 12 15 17 18 18 20 25 25 20 21 21 15 19 19 18 23 23 17 24 24 6 119.1118 119.8495 121.0371 120.3638 117.9184 121.6568 115.4714 127.5675 116.961 119.3523 123.7383 116.9087 120.3916 123.2244 116.384 121.8667 122.7164 115.4142 120.4185 119.3606 120.2202 121.9591 118.1225 119.9179 118.7525 119.4535 121.7939 119.3104 123.3027 115.4796 121.2115 122.6552 118.6031 118.7418 119.2381 120.9862 119.7754 119.5218 120.8509 119.6265 118.4955 120.2492 121.2551 118.7732 120.2702 120.9565 118.0829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 22 22 3 3 22 22 2 2 14 14 2 4 3 3 7 7 3 3 6 6 2 8 4 4 28 28 4 13 4 4 26 26 7 7 11 11 10 10 27 27 3 3 14 14 18 18 14 14 17 17 20 20 25 25 19 19 25 25 15 15 21 21 1 1 15 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 3 3 3 3 5 5 5 5 4 4 4 4 14 14 6 6 6 6 7 7 7 7 28 28 13 13 13 13 28 28 10 10 10 10 12 12 12 12 13 13 13 13 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 19 19 19 4 14 4 14 8 28 8 28 6 7 6 7 15 15 13 28 13 28 10 26 10 26 6 6 9 12 9 12 5 5 11 12 11 12 13 27 13 27 6 9 6 9 17 18 20 21 20 21 1 19 1 19 18 23 18 23 17 24 17 24 16 24 16 24 16 23 16 0.5019 177.7083 -179.9633 -2.757 179.9808 0.2734 0.4518 -179.2556 -0.9539 179.0949 -178.0538 1.995 90.1925 -92.6393 -179.1724 0.7438 0.7843 -179.2995 178.9863 -1.6455 -0.9644 178.4039 -0.501 179.785 179.8501 -0.0892 -0.0716 179.989 -0.0363 179.883 -179.8481 0.4372 0.7404 -178.9743 0.3189 -179.9517 -179.3964 0.333 -0.484 179.5786 179.7913 -0.1461 1.5286 -179.3692 179.1154 -0.6718 0.0631 -179.7241 0.4655 -179.2114 179.5881 -0.0888 -0.0564 -179.9113 179.9093 0.0544 0.0313 179.9133 -179.9344 -0.0524 -0.0333 -179.9145 179.7564 -0.1247 -179.5892 0.2642 0.0833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0306379970 PCM SMD-Coulomb. 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6.9377 -5.5237 1.6574 -12.8862 8.7858 4.1004 6.9377 -5.5237 1.6574 -1.8266 14.0624 9.8554 15.9322 -5.9051 -53.6820 19.6187 -7.0564 -8.8191 14.3671 -7171.5068 -1702.1700 -743.9611 50.3040 -263.7342 69.2268 -19.3236 33.7140 -2.7515 -1518.6754 -1248.1874 -467.6094 69.4554 7.5663 3.3791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.07100319999995 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4.194160 2.444409 0.000000 6.834576 2.156171 3.372768 3.860019 1.085194 3.274710 5.278370 0.000000 8.285111 4.746980 4.578700 3.449636 3.871351 2.155447 3.885613 4.510942 0.000000 6.205150 4.869124 3.795262 2.448292 4.973715 2.807946 1.374195 6.020124 3.413588 0.000000 6.553024 5.850770 4.688165 3.428125 6.038729 3.889063 2.135899 7.092534 4.298667 1.081234 0.000000 7.278013 4.999589 4.237359 2.817117 4.701041 2.403293 2.400456 5.639227 2.143925 1.406550 2.162954 0.000000 7.296862 4.155073 3.736534 2.478484 3.568989 1.415522 2.804217 4.413588 1.081446 2.425494 3.396742 1.367111 0.000000 2.545129 2.356591 1.380077 2.449805 3.644242 3.714218 3.020232 4.510144 5.845613 4.391004 5.072311 5.164851 4.920610 0.000000 2.145325 3.201783 2.391409 3.312122 4.473311 4.561091 3.668184 5.270326 6.628832 4.983397 5.546049 5.846546 5.697727 1.390954 0.000000 3.378343 5.617933 4.999855 5.716688 6.765962 6.856100 5.801531 7.427179 8.725774 6.901877 7.233788 7.829309 7.830254 4.130065 2.741443 0.000000 3.400817 3.437083 2.831448 3.517609 4.460733 4.524972 3.934193 5.203400 6.423226 5.079954 5.676708 5.782830 5.575038 2.449431 1.392254 2.391199 0.000000 1.082755 4.410315 3.628781 4.530267 5.753813 5.858965 4.651415 6.501499 7.925070 5.946290 6.338128 6.969178 6.954101 2.354903 1.393828 2.386779 2.427411 0.000000 2.156851 5.505499 4.795448 5.620613 6.799687 6.905252 5.651370 7.498093 8.900354 6.854661 7.153599 7.898988 7.941291 3.640974 2.407199 1.386285 2.802997 1.391020 0.000000 3.879082 4.763301 4.225891 4.843051 5.748674 5.817901 5.078498 6.406984 7.595320 6.119302 6.575481 6.876146 6.767877 3.704100 2.405344 1.382477 1.395963 2.796499 2.429249 0.000000 4.295283 2.983469 2.540266 3.027350 3.736365 3.766278 3.650111 4.478968 5.550777 4.671363 5.393916 5.143831 4.789472 2.723168 2.158683 3.373339 1.081920 3.410254 3.884909 2.149260 0.000000 4.504412 1.082115 2.127213 3.408343 2.171514 3.822055 4.676742 2.495636 5.800960 5.853422 6.793229 6.066024 5.236134 2.571045 3.228224 5.464648 3.560051 4.242740 5.282741 4.753493 3.320796 0.000000 2.508071 6.464351 5.753935 6.583249 7.794077 7.907116 6.527989 8.474886 9.910232 7.712674 7.925039 8.826136 8.930166 4.514621 3.398115 2.146287 3.885593 2.161090 1.082783 3.402531 4.967474 6.174512 0.000000 4.961811 5.322929 4.902490 5.383043 6.121488 6.173167 5.635778 6.711898 7.760631 6.530393 6.985393 7.157635 7.020738 4.603304 3.395155 2.143120 2.162480 3.879160 3.403320 1.082830 2.490263 5.361440 4.284218 0.000000 4.519983 6.915327 6.343722 7.009723 8.016564 8.105904 7.025488 8.629051 9.890949 8.039384 8.288896 8.969336 9.018411 5.497767 4.109456 1.368013 3.636969 3.631783 2.368345 2.366763 4.511954 6.722462 2.600282 2.599604 0.000000 3.828859 4.637720 3.267841 2.803705 5.448411 4.105142 1.762622 6.513129 5.644186 2.659746 2.758170 3.986738 4.562990 2.914402 3.237779 5.047298 3.833308 3.725224 4.639700 4.727601 4.031410 5.270948 5.336555 5.470112 6.210631 0.000000 8.899535 6.715641 5.996034 4.575481 6.274540 4.030686 4.002514 7.122135 2.878430 2.720972 2.847390 1.758758 2.713056 6.894627 7.520509 9.322069 7.382835 8.594284 9.451567 8.366209 6.726600 7.790860 10.349192 8.542943 10.375966 5.356424 0.000000 6.725778 2.401221 2.805593 2.468804 1.316764 1.365232 3.723786 2.050588 2.557236 4.171075 5.251654 3.617281 2.363286 4.183652 5.034986 7.313816 4.929632 6.369066 7.409772 6.217840 4.087705 3.369247 8.429909 6.511504 8.553478 5.269700 5.071900 0.000000 C15H8Cl2FNO 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 0 300.07100319999995 AuxInfo=1/0/N:2;3;4;5;6;7;10;12;13;15;16;17;18;19;20;26;27;25;28;14;1;8;9;11;21;22;23;24/rA:28nH0C0C0C0C0C0C0H0H0C0H0C0C0O0C0C0C0C0C0C0H0H0H0H0F0Cl0Cl0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3381,-.1626,-2.267;.0892,2.7329,-.4531;.0929,1.3841,-.6949;-1.053,.5938,-.3878;-1.0549,3.3234,.1111;-2.1599,1.308,.1958;-1.2227,-.8082,-.5908;-1.062,4.3912,.3046;-4.1574,1.1836,.996;-2.3781,-1.4589,-.2302;-2.4806,-2.5229,-.3926;-3.4306,-.7263,.3475;-3.3439,.6218,.5577;1.21,.838,-1.2937;2.2497,.3704,-.4968;4.3776,-.6291,.9134;2.2163,.3937,.8949;3.3438,-.1521,-1.1843;4.4255,-.6592,-.4717;3.3007,-.1153,1.6116;1.3632,.7961,1.4249;.9634,3.325,-.69;5.2884,-1.0722,-.9788;3.3034,-.1123,2.6944;5.4394,-1.1289,1.6165;.0163,-1.8205,-1.3304;-4.8939,-1.5919,.7977;-2.1411,2.6523,.433; 0.5152620 0.1613056 0.1417478 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 512 512 512 512 512 MxSgAt= 28 MxSgA2= 28. 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= 504 RedAO= T EigKep= 1.00D-06 NBF= 504 NBsUse= 501 1.00D-06 EigRej= 6.78D-07 NBFU= 501 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 512 512 512 512 512 MxSgAt= 28 MxSgA2= 28. 1 3.97927907e-01 7.36847602e-01 -2.30319233e-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 1 6 6 6 6 6 6 1 1 6 1 6 6 8 6 6 6 6 6 6 1 1 1 1 9 17 17 7 0.001226729 0.000657405 0.000418497 -0.002042664 0.005778688 -0.000272098 0.006698792 0.001474944 -0.004753325 -0.003078912 -0.000371439 0.002705016 -0.007640599 0.008359987 0.000827351 0.004497543 -0.003956092 -0.000922794 0.004229226 0.003565396 -0.004093596 -0.000369481 0.001462529 -0.000576458 0.000477810 -0.000073887 -0.000147326 0.002193172 -0.004770357 0.000858334 0.000067479 -0.000308655 0.000170985 -0.007221670 0.002949656 0.002239082 0.002736155 0.002920147 -0.002401637 -0.001639169 0.003259352 0.012173879 -0.007411014 -0.002904520 -0.002349568 0.008236538 0.005121278 0.004279371 0.003578292 0.001563445 -0.004560569 -0.000182647 0.000971702 0.004796523 -0.004030991 -0.001816553 0.003516911 0.000171381 -0.000904637 -0.005367224 0.000830180 0.000570722 0.001223756 -0.001154405 -0.000810241 0.000550611 -0.001187387 -0.000705241 -0.000477536 -0.001084618 -0.000670185 -0.000669691 -0.012360069 -0.007568407 -0.006134837 -0.008551573 -0.009538819 0.009155994 0.012865411 -0.008163219 -0.003394011 0.010146493 0.003907002 -0.006795637 0.012865411 0.004674419 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1726.91254443585 -1726.91255240026 -0.000007964413 -1726.91255242986 -0.000000029595 -1726.91255246707 -0.000000037216 -1726.91255246894 -0.000000001869 -1726.91255246960 -0.000000000664 -1726.91255246962 -0.000000000018 -1726.91255246962 0.000000000003 -1726.91255246965 -0.000000000034 -1726.91255247 9 1.721493666461e+03 -7.440645954636e+03 2.306274105880e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415018820 LenY= 1414743720 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) PT43176.100S 2024-10-30T15:28:39.000 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 H C C C C C C H H C H C C O C C C C C C H H H H F Cl Cl N 0.171711 -0.167973 -0.903024 0.994991 -0.028912 -0.408087 -0.441067 0.174723 0.181116 -0.354073 0.197173 0.494975 -0.464438 -0.056783 0.382327 -0.202335 -0.544892 -0.319143 0.146091 0.001573 0.204850 0.180380 0.177891 0.176727 -0.217811 0.361932 0.384546 -0.122470 -0.00000 -101.56748 -101.56441 -24.69448 -19.17950 -14.32806 -10.27021 -10.26336 -10.26118 -10.25684 -10.25120 -10.24003 -10.22471 -10.22380 -10.20572 -10.19654 -10.19218 -10.18981 -10.18968 -10.18887 -10.18736 -9.48205 -9.47937 -7.24662 -7.24411 -7.23696 -7.23649 -7.23426 -7.23351 -1.22958 -1.10025 -0.96821 -0.91533 -0.88692 -0.87730 -0.83417 -0.82359 -0.77251 -0.77027 -0.75778 -0.74755 -0.67473 -0.65872 -0.64154 -0.63313 -0.59859 -0.56465 -0.55357 -0.55190 -0.54064 -0.51832 -0.50350 -0.48648 -0.47521 -0.46295 -0.46091 -0.45943 -0.44859 -0.44159 -0.44083 -0.43432 -0.42094 -0.41876 -0.40202 -0.39801 -0.39196 -0.38923 -0.37631 -0.35997 -0.34873 -0.33135 -0.32338 -0.31850 -0.30844 -0.28531 -0.27525 -0.27079 -0.24716 -0.23992 -0.08035 -0.04828 -0.02929 -0.01322 -0.01077 -0.00896 0.00277 0.01152 0.01949 0.02003 0.02719 0.03004 0.03425 0.03802 0.04379 0.04654 0.05500 0.05710 0.06356 0.06902 0.07148 0.07431 0.07652 0.08125 0.08820 0.09005 0.09875 0.10098 0.10189 0.10486 0.11174 0.11486 0.12170 0.12561 0.12713 0.13229 0.13366 0.13507 0.13601 0.13776 0.14264 0.14827 0.15579 0.15687 0.15784 0.16225 0.16738 0.17221 0.17287 0.18099 0.18173 0.18702 0.18941 0.19180 0.19722 0.19823 0.20116 0.20307 0.20681 0.20908 0.21074 0.21425 0.22186 0.22279 0.22598 0.22788 0.23215 0.23288 0.23813 0.24093 0.24357 0.24640 0.25117 0.25202 0.25483 0.25949 0.26278 0.26550 0.26887 0.26988 0.27982 0.28273 0.28757 0.29073 0.29699 0.29918 0.30475 0.30762 0.31056 0.31442 0.32066 0.32409 0.32851 0.33703 0.33748 0.33872 0.35308 0.35382 0.35853 0.36879 0.37225 0.37872 0.38688 0.39575 0.40228 0.41160 0.41978 0.43561 0.44346 0.44591 0.45283 0.46535 0.46597 0.47798 0.49114 0.49334 0.51367 0.51441 0.52014 0.52912 0.53546 0.54301 0.55489 0.56011 0.56958 0.57123 0.57705 0.58181 0.59113 0.59438 0.59766 0.60288 0.61332 0.61625 0.61952 0.62939 0.63323 0.63759 0.64731 0.65737 0.65985 0.66670 0.67078 0.68265 0.68677 0.69200 0.69512 0.70191 0.70842 0.71375 0.71786 0.72543 0.73021 0.73766 0.74334 0.75318 0.78087 0.78989 0.79781 0.80523 0.81822 0.82341 0.83821 0.83849 0.84390 0.84726 0.85162 0.85561 0.85905 0.86895 0.87327 0.88400 0.88920 0.89446 0.89553 0.90492 0.90920 0.91488 0.92667 0.93062 0.93404 0.94030 0.95618 0.96138 0.96503 0.97601 0.98072 0.98992 1.00091 1.00426 1.01718 1.01896 1.02493 1.04028 1.04111 1.04511 1.05848 1.06009 1.08562 1.08958 1.09648 1.10378 1.11340 1.12961 1.13343 1.15627 1.17208 1.18640 1.19025 1.20233 1.23434 1.23926 1.24895 1.26893 1.28747 1.30411 1.31179 1.32140 1.33884 1.36338 1.37912 1.38544 1.42806 1.43283 1.46382 1.47997 1.48628 1.49552 1.50807 1.51419 1.52284 1.53295 1.53784 1.54911 1.56134 1.56881 1.57408 1.59097 1.60662 1.61059 1.61215 1.61628 1.62409 1.64312 1.65279 1.66747 1.68446 1.68869 1.71270 1.73799 1.74176 1.76068 1.77186 1.77459 1.78566 1.80472 1.82962 1.85475 1.86906 1.87945 1.89635 1.90129 1.90252 1.91304 1.92419 1.92763 1.93356 1.94192 1.95100 1.96661 1.98074 1.98396 2.01107 2.01637 2.02426 2.04245 2.05172 2.05694 2.08012 2.08141 2.08573 2.09446 2.09873 2.10633 2.11513 2.12856 2.19828 2.21915 2.23256 2.25527 2.27241 2.28098 2.30730 2.31242 2.32774 2.33193 2.37751 2.39860 2.40473 2.42016 2.42390 2.44037 2.47914 2.50104 2.53241 2.54307 2.55950 2.58819 2.60420 2.62176 2.63046 2.63808 2.65910 2.66139 2.66744 2.67394 2.70469 2.71314 2.72372 2.73439 2.74026 2.74907 2.75944 2.76281 2.76893 2.78102 2.78492 2.79711 2.80321 2.81036 2.81708 2.82570 2.84729 2.87967 2.90685 2.91832 2.94112 2.94536 2.94980 2.96485 3.01707 3.03039 3.06600 3.07038 3.08121 3.10553 3.12939 3.16420 3.17206 3.19027 3.22527 3.23970 3.29052 3.32597 3.34574 3.36999 3.38872 3.40492 3.43267 3.48350 3.49093 3.54928 3.56281 3.60832 3.64044 3.69110 3.72186 3.73546 3.78258 3.79755 3.84810 3.85002 3.93688 3.95794 3.96642 3.99203 4.09076 4.10226 4.11706 4.14221 4.14826 4.19393 4.25670 4.42782 4.52681 4.80510 4.84759 4.85653 5.15972 5.23675 5.43975 5.87976 6.32182 6.43716 6.71884 9.76902 9.84541 23.48104 23.59499 23.77407 23.84124 23.89935 23.93065 23.95304 23.97340 23.99325 24.05463 24.07475 24.09663 24.12497 24.13463 24.18575 25.82045 25.93387 26.11593 26.41045 26.59834 26.79320 35.68342 49.98970 66.79221 215.75995 215.85199 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 H C C C C C C H H C H C C O C C C C C C H H H H F Cl Cl N 0.176351 -0.158302 -1.030387 1.169129 -0.039644 -0.504800 -0.352579 0.178491 0.184929 -0.432330 0.201955 0.510275 -0.517901 -0.052744 0.568453 -0.213067 -0.323597 -0.498821 0.165546 -0.236335 0.209046 0.183883 0.181226 0.181177 -0.227784 0.386469 0.395702 -0.104341 -0.00000 3.75023727e-01 8.13626073e-01 -2.19318556e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9532 2.0680 -0.5575 2.3444 -145.4976 -122.7184 -127.7479 7.1357 -6.0947 1.6733 -13.5096 9.2696 4.2400 7.1357 -6.0947 1.6733 -5.6012 14.2722 10.6505 16.7696 -3.6286 -58.3991 19.3475 -6.4853 -8.7741 14.4163 -7443.5540 -1711.7102 -755.3953 48.0271 -292.7855 75.8734 -20.0871 33.4741 -1.1730 -1555.0405 -1290.0560 -471.4548 76.6774 6.3316 3.8815 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1726.9125525 4.245E-9 9.163E-6 -10.2139093,6.0947058,4.1192035,-6.4420857,-2.5385679,-1.4902128 C01 [X(C15H8Cl2F1N1O1)] -0.3845498 0.8335992 0.0892453 -0.000001279 0.000003277 -0.000001348 0.000002738 -0.000000182 0.000001352 0.000025307 0.000002659 -0.000014317 0.000000062 0.000011125 -0.000006529 0.000000908 -0.000008085 0.000002657 -0.000009311 -0.000042642 0.000027456 0.000007929 -0.000004665 0.000000348 0.000007423 -0.000000797 0.000001911 0.000000782 -0.000007437 0.000002308 -0.000001105 -0.000009310 -0.000000961 -0.000004276 -0.000001743 0.000000158 -0.000015307 0.000001037 0.000005637 0.000002224 0.000001924 -0.000004700 -0.000008118 -0.000003098 0.000016968 -0.000009763 -0.000000860 -0.000003720 -0.000018969 -0.000002475 0.000004185 -0.000007308 -0.000003753 -0.000007091 0.000007887 0.000006738 -0.000002756 -0.000001379 0.000002434 -0.000008559 0.000013009 0.000011346 0.000000884 0.000001313 0.000003492 0.000001213 0.000004203 0.000000152 0.000000670 -0.000003225 0.000004928 -0.000003758 -0.000002984 0.000003397 -0.000000277 0.000009729 0.000012842 0.000003100 -0.000001374 0.000001572 -0.000004060 0.000000243 -0.000007315 -0.000000738 0.000000645 0.000025441 -0.000010031 300.07100319999995 AuxInfo=1/0/N:2;3;4;5;6;7;10;12;13;15;16;17;18;19;20;26;27;25;28;14;1;8;9;11;21;22;23;24/rA:28nH0C0C0C0C0C0C0H0H0C0H0C0C0O0C0C0C0C0C0C0H0H0H0H0F0Cl0Cl0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1401,.2445,2.4893;-.0903,2.8085,-.0315;-.0406,1.5282,.4544;1.1072,.7145,.2253;1.0005,3.3037,-.7671;2.1561,1.3269,-.5496;1.329,-.6222,.6718;.9651,4.3169,-1.154;4.1049,1.0906,-1.4396;2.4791,-1.3085,.364;2.6218,-2.322,.7128;3.4736,-.6779,-.4051;3.3356,.606,-.8541;-1.1037,1.0836,1.2139;-2.1754,.4583,.5851;-4.354,-.8223,-.4774;-2.2259,.2233,-.7862;-3.2109,.0537,1.4259;-4.3181,-.5955,.8897;-3.3361,-.4286,-1.3259;-1.418,.535,-1.4349;-.9655,3.4191,.1478;-5.1369,-.9221,1.5185;-3.4036,-.6268,-2.3883;-5.4411,-1.4623,-1.0068;.1662,-1.5008,1.6632;4.9317,-1.5867,-.781;2.0844,2.6033,-1.0287; Gaussian 16 GINC-HAMILTON16 APULGAR Optimization quinoxyfen CONF3 water EM64L-G16RevC.01 78 C1[X(C15H8Cl2FNO)] 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 0 300.07100319999995 AuxInfo=1/0/N:2;3;4;5;6;7;10;12;13;15;16;17;18;19;20;26;27;25;28;14;1;8;9;11;21;22;23;24/rA:28nH0C0C0C0C0C0C0H0H0C0H0C0C0O0C0C0C0C0C0C0H0H0H0H0F0Cl0Cl0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1401,.2445,2.4893;-.0903,2.8085,-.0315;-.0406,1.5282,.4544;1.1072,.7145,.2253;1.0005,3.3037,-.7671;2.1561,1.3269,-.5496;1.329,-.6222,.6718;.9651,4.3169,-1.154;4.1049,1.0906,-1.4396;2.4791,-1.3085,.364;2.6218,-2.322,.7128;3.4736,-.6779,-.4051;3.3356,.606,-.8541;-1.1037,1.0836,1.2139;-2.1754,.4583,.5851;-4.354,-.8223,-.4774;-2.2259,.2233,-.7862;-3.2109,.0537,1.4259;-4.3181,-.5955,.8897;-3.3361,-.4286,-1.3259;-1.418,.535,-1.4349;-.9655,3.4191,.1478;-5.1369,-.9221,1.5185;-3.4036,-.6268,-2.3883;-5.4411,-1.4623,-1.0068;.1662,-1.5008,1.6632;4.9317,-1.5867,-.781;2.0844,2.6033,-1.0287; Optimization quinoxyfen CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1 12 12 12 12 12 12 1 1 12 1 12 12 16 12 12 12 12 12 12 1 1 1 1 19 35 35 14 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 18.9984033 34.9688527 34.9688527 14.0030740 1 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 3 3 2 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 6.7500000 14.2400000 14.2400000 4.5500000 (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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 9 10 10 12 12 14 15 15 16 16 16 17 17 18 19 20 18 3 5 22 4 14 6 7 8 28 13 28 10 26 13 11 12 13 27 15 17 18 19 20 25 20 21 19 23 24 1.0828 1.3704 1.4057 1.0821 1.4255 1.3801 1.4407 1.4267 1.0852 1.3168 1.4155 1.3652 1.3742 1.7626 1.0814 1.0812 1.4065 1.3671 1.7588 1.391 1.3923 1.3938 1.3863 1.3825 1.368 1.396 1.0819 1.391 1.0828 1.0828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 5 2 2 4 3 3 6 2 2 8 4 4 13 4 4 10 7 7 11 10 10 13 6 6 9 3 14 14 17 19 19 20 15 15 20 1 1 15 16 16 18 16 16 17 5 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 12 12 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 28 5 22 22 4 14 14 6 7 7 8 28 28 13 28 28 10 26 26 11 12 12 13 27 27 9 12 12 15 17 18 18 20 25 25 20 21 21 15 19 19 18 23 23 17 24 24 6 119.1118 119.8495 121.0371 120.3638 117.9184 121.6568 115.4714 127.5675 116.961 119.3523 123.7383 116.9087 120.3916 123.2244 116.384 121.8667 122.7164 115.4142 120.4185 119.3606 120.2202 121.9591 118.1225 119.9179 118.7525 119.4535 121.7939 119.3104 123.3027 115.4796 121.2115 122.6552 118.6031 118.7418 119.2381 120.9862 119.7754 119.5218 120.8509 119.6265 118.4955 120.2492 121.2551 118.7732 120.2702 120.9565 118.0829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 22 22 3 3 22 22 2 2 14 14 2 4 3 3 7 7 3 3 6 6 2 8 4 4 28 28 4 13 4 4 26 26 7 7 11 11 10 10 27 27 3 3 14 14 18 18 14 14 17 17 20 20 25 25 19 19 25 25 15 15 21 21 1 1 15 15 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 3 5 5 5 5 4 4 4 4 14 14 6 6 6 6 7 7 7 7 28 28 13 13 13 13 28 28 10 10 10 10 12 12 12 12 13 13 13 13 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 19 19 19 19 4 14 4 14 8 28 8 28 6 7 6 7 15 15 13 28 13 28 10 26 10 26 6 6 9 12 9 12 5 5 11 12 11 12 13 27 13 27 6 9 6 9 17 18 20 21 20 21 1 19 1 19 18 23 18 23 17 24 17 24 16 24 16 24 16 23 16 23 0.5019 177.7083 -179.9633 -2.757 179.9808 0.2734 0.4518 -179.2556 -0.9539 179.0949 -178.0538 1.995 90.1925 -92.6393 -179.1724 0.7438 0.7843 -179.2995 178.9863 -1.6455 -0.9644 178.4039 -0.501 179.785 179.8501 -0.0892 -0.0716 179.989 -0.0363 179.883 -179.8481 0.4372 0.7404 -178.9743 0.3189 -179.9517 -179.3964 0.333 -0.484 179.5786 179.7913 -0.1461 1.5286 -179.3692 179.1154 -0.6718 0.0631 -179.7241 0.4655 -179.2114 179.5881 -0.0888 -0.0564 -179.9113 179.9093 0.0544 0.0313 179.9133 -179.9344 -0.0524 -0.0333 -179.9145 179.7564 -0.1247 -179.5892 0.2642 0.0833 179.9366 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00228 0.00971 0.01348 0.01548 0.01654 0.01691 0.01724 0.01771 0.01849 0.02030 0.02033 0.02170 0.02314 0.02399 0.02575 0.02652 0.02699 0.02857 0.02948 0.03012 0.03045 0.03085 0.03102 0.03831 0.03901 0.10347 0.10725 0.10872 0.11263 0.11290 0.12057 0.12072 0.13167 0.15081 0.15372 0.16789 0.17332 0.17872 0.18014 0.18744 0.19011 0.19778 0.19995 0.21291 0.21479 0.22057 0.24392 0.25122 0.26353 0.27137 0.27571 0.29611 0.31501 0.32893 0.34574 0.35520 0.36042 0.36098 0.36264 0.36410 0.36431 0.36495 0.36564 0.37531 0.40382 0.40652 0.41495 0.42270 0.44890 0.46746 0.47271 0.48923 0.49303 0.50513 0.51951 0.52746 0.55113 0.65873 Angle between quadratic step and forces= 61.31 degrees. 1 2 0.00023907 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.04611 2.58963 2.65636 2.04490 2.69375 2.60797 2.72258 2.69612 2.05072 2.48832 2.67495 2.57991 2.59685 3.33087 2.04364 2.04324 2.65799 2.58347 3.32357 2.62852 2.63098 2.63395 2.61970 2.61250 2.58517 2.63799 2.04453 2.62865 2.04616 2.04625 2.07889 2.09177 2.11250 2.10074 2.05806 2.12331 2.01536 2.22647 2.04136 2.08309 2.15964 2.04044 2.10123 2.15067 2.03128 2.12697 2.14181 2.01436 2.10170 2.08324 2.09824 2.12859 2.06163 2.09296 2.07262 2.08486 2.12570 2.08236 2.15204 2.01550 2.11554 2.14074 2.07001 2.07243 2.08110 2.11161 2.09048 2.08605 2.10925 2.08788 2.06814 2.09875 2.11630 2.07298 2.09911 2.11109 2.06093 0.00876 3.10159 -3.14095 -0.04812 3.14126 0.00477 0.00789 -3.12860 -0.01665 3.12579 -3.10762 0.03482 1.57416 -1.61686 -3.12715 0.01298 0.01369 -3.12937 3.12390 -0.02872 -0.01683 3.11374 -0.00874 3.13784 3.13898 -0.00156 -0.00125 3.14140 -0.00063 3.13955 -3.13894 0.00763 0.01292 -3.12369 0.00557 -3.14075 -3.13106 0.00581 -0.00845 3.13424 3.13795 -0.00255 0.02668 -3.13058 3.12615 -0.01172 0.00110 -3.13678 0.00812 -3.12783 3.13440 -0.00155 -0.00098 -3.14004 3.14001 0.00095 0.00055 3.14008 -3.14045 -0.00091 -0.00058 -3.14010 3.13734 -0.00218 -3.13442 0.00461 0.00145 3.14049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00003 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -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 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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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 -0.00002 0.00000 -0.00000 -0.00002 0.00006 -0.00007 0.00001 0.00000 -0.00002 -0.00002 0.00008 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00003 0.00001 -0.00002 -0.00002 0.00002 -0.00005 -0.00003 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00003 -0.00000 -0.00002 0.00003 -0.00003 -0.00000 -0.00006 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00003 -0.00002 0.00002 0.00007 -0.00001 0.00004 0.00003 0.00003 0.00006 0.00006 -0.00006 -0.00002 -0.00011 -0.00007 0.00014 0.00019 0.00011 0.00006 0.00008 0.00003 -0.00011 -0.00008 -0.00007 -0.00005 -0.00003 -0.00003 -0.00004 -0.00004 0.00001 0.00002 -0.00001 -0.00007 -0.00000 0.00002 -0.00002 -0.00000 0.00003 0.00003 0.00005 0.00005 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00001 -0.00005 -0.00006 -0.00003 -0.00004 0.00006 0.00005 0.00004 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00002 0.00006 -0.00007 0.00001 0.00000 -0.00002 -0.00002 0.00008 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00003 0.00001 -0.00002 -0.00002 0.00002 -0.00005 -0.00003 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00003 -0.00000 -0.00002 0.00003 -0.00003 -0.00000 -0.00006 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00003 -0.00002 0.00002 0.00007 -0.00001 0.00004 0.00003 0.00003 0.00006 0.00006 -0.00006 -0.00002 -0.00011 -0.00007 0.00014 0.00019 0.00011 0.00006 0.00008 0.00003 -0.00011 -0.00008 -0.00007 -0.00005 -0.00003 -0.00003 -0.00004 -0.00004 0.00001 0.00002 -0.00001 -0.00007 -0.00000 0.00002 -0.00002 -0.00000 0.00003 0.00003 0.00005 0.00005 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00001 -0.00005 -0.00006 -0.00003 -0.00004 0.00006 0.00005 0.00004 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00000 2.04611 2.58961 2.65636 2.04490 2.69373 2.60803 2.72252 2.69613 2.05072 2.48831 2.67493 2.58000 2.59684 3.33085 2.04363 2.04323 2.65798 2.58346 3.32360 2.62855 2.63099 2.63393 2.61968 2.61253 2.58513 2.63796 2.04453 2.62866 2.04616 2.04625 2.07888 2.09177 2.11250 2.10077 2.05803 2.12332 2.01536 2.22649 2.04134 2.08310 2.15965 2.04043 2.10126 2.15067 2.03125 2.12699 2.14179 2.01436 2.10170 2.08321 2.09826 2.12861 2.06162 2.09294 2.07266 2.08483 2.12570 2.08230 2.15205 2.01549 2.11555 2.14073 2.07003 2.07243 2.08109 2.11159 2.09050 2.08605 2.10924 2.08788 2.06814 2.09873 2.11632 2.07299 2.09908 2.11111 2.06091 0.00878 3.10166 -3.14096 -0.04808 3.14129 0.00480 0.00794 -3.12854 -0.01671 3.12577 -3.10773 0.03474 1.57429 -1.61667 -3.12704 0.01304 0.01377 -3.12934 3.12379 -0.02880 -0.01691 3.11369 -0.00878 3.13781 3.13894 -0.00159 -0.00124 3.14142 -0.00065 3.13948 -3.13894 0.00765 0.01290 -3.12369 0.00559 -3.14072 -3.13101 0.00587 -0.00847 3.13422 3.13793 -0.00257 0.02671 -3.13057 3.12610 -0.01178 0.00107 -3.13682 0.00818 -3.12778 3.13444 -0.00152 -0.00100 -3.14007 3.13999 0.00092 0.00056 3.14009 -3.14043 -0.00090 -0.00058 -3.14009 3.13736 -0.00216 -3.13444 0.00461 0.00145 3.14049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.000834 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.624049e-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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 9 10 10 12 12 14 15 15 16 16 16 17 17 18 19 20 18 3 5 22 4 14 6 7 8 28 13 28 10 26 13 11 12 13 27 15 17 18 19 20 25 20 21 19 23 24 1.0828 1.3704 1.4057 1.0821 1.4255 1.3801 1.4407 1.4267 1.0852 1.3168 1.4155 1.3652 1.3742 1.7626 1.0814 1.0812 1.4065 1.3671 1.7588 1.391 1.3923 1.3938 1.3863 1.3825 1.368 1.396 1.0819 1.391 1.0828 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 2 2 4 3 3 6 2 2 8 4 4 13 4 4 10 7 7 11 10 10 13 6 6 9 3 14 14 17 19 19 20 15 15 20 1 1 15 16 16 18 16 16 17 5 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 12 12 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 28 5 22 22 4 14 14 6 7 7 8 28 28 13 28 28 10 26 26 11 12 12 13 27 27 9 12 12 15 17 18 18 20 25 25 20 21 21 15 19 19 18 23 23 17 24 24 6 119.1118 119.8495 121.0371 120.3638 117.9184 121.6568 115.4714 127.5675 116.961 119.3523 123.7383 116.9087 120.3916 123.2244 116.384 121.8667 122.7164 115.4142 120.4185 119.3606 120.2202 121.9591 118.1225 119.9179 118.7525 119.4535 121.7939 119.3104 123.3027 115.4796 121.2115 122.6552 118.6031 118.7418 119.2381 120.9862 119.7754 119.5218 120.8509 119.6265 118.4955 120.2492 121.2551 118.7732 120.2702 120.9565 118.0829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 22 22 3 3 22 22 2 2 14 14 2 4 3 3 7 7 3 3 6 6 2 8 4 4 28 28 4 13 4 4 26 26 7 7 11 11 10 10 27 27 3 3 14 14 18 18 14 14 17 17 20 20 25 25 19 19 25 25 15 15 21 21 1 1 15 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 3 3 3 3 5 5 5 5 4 4 4 4 14 14 6 6 6 6 7 7 7 7 28 28 13 13 13 13 28 28 10 10 10 10 12 12 12 12 13 13 13 13 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 19 19 19 4 14 4 14 8 28 8 28 6 7 6 7 15 15 13 28 13 28 10 26 10 26 6 6 9 12 9 12 5 5 11 12 11 12 13 27 13 27 6 9 6 9 17 18 20 21 20 21 1 19 1 19 18 23 18 23 17 24 17 24 16 24 16 24 16 23 16 0.5019 177.7083 -179.9633 -2.757 179.9808 0.2734 0.4518 -179.2556 -0.9539 179.0949 -178.0538 1.995 90.1925 -92.6393 -179.1724 0.7438 0.7843 -179.2995 178.9863 -1.6455 -0.9644 178.4039 -0.501 179.785 179.8501 -0.0892 -0.0716 179.989 -0.0363 179.883 -179.8481 0.4372 0.7404 -178.9743 0.3189 -179.9517 -179.3964 0.333 -0.484 179.5786 179.7913 -0.1461 1.5286 -179.3692 179.1154 -0.6718 0.0631 -179.7241 0.4655 -179.2114 179.5881 -0.0888 -0.0564 -179.9113 179.9093 0.0544 0.0313 179.9133 -179.9344 -0.0524 -0.0333 -179.9145 179.7564 -0.1247 -179.5892 0.2642 0.0833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 524 A 504 A 504 818 524 78 78 1685.9884879083 28 28 28 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 -0.0304129401 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.714906 0.000000 3.923701 1.370371 0.000000 4.835913 2.425852 1.425473 0.000000 6.091549 1.405686 2.393372 2.774840 0.000000 6.201313 2.740413 2.423659 1.440729 2.300053 0.000000 4.901771 3.778801 2.558801 1.426726 4.194160 2.444409 0.000000 6.834576 2.156171 3.372768 3.860019 1.085194 3.274710 5.278370 0.000000 8.285111 4.746980 4.578700 3.449636 3.871351 2.155447 3.885613 4.510942 0.000000 6.205150 4.869124 3.795262 2.448292 4.973715 2.807946 1.374195 6.020124 3.413588 0.000000 6.553024 5.850770 4.688165 3.428125 6.038729 3.889063 2.135899 7.092534 4.298667 1.081234 0.000000 7.278013 4.999589 4.237359 2.817117 4.701041 2.403293 2.400456 5.639227 2.143925 1.406550 2.162954 0.000000 7.296862 4.155073 3.736534 2.478484 3.568989 1.415522 2.804217 4.413588 1.081446 2.425494 3.396742 1.367111 0.000000 2.545129 2.356591 1.380077 2.449805 3.644242 3.714218 3.020232 4.510144 5.845613 4.391004 5.072311 5.164851 4.920610 0.000000 2.145325 3.201783 2.391409 3.312122 4.473311 4.561091 3.668184 5.270326 6.628832 4.983397 5.546049 5.846546 5.697727 1.390954 0.000000 3.378343 5.617933 4.999855 5.716688 6.765962 6.856100 5.801531 7.427179 8.725774 6.901877 7.233788 7.829309 7.830254 4.130065 2.741443 0.000000 3.400817 3.437083 2.831448 3.517609 4.460733 4.524972 3.934193 5.203400 6.423226 5.079954 5.676708 5.782830 5.575038 2.449431 1.392254 2.391199 0.000000 1.082755 4.410315 3.628781 4.530267 5.753813 5.858965 4.651415 6.501499 7.925070 5.946290 6.338128 6.969178 6.954101 2.354903 1.393828 2.386779 2.427411 0.000000 2.156851 5.505499 4.795448 5.620613 6.799687 6.905252 5.651370 7.498093 8.900354 6.854661 7.153599 7.898988 7.941291 3.640974 2.407199 1.386285 2.802997 1.391020 0.000000 3.879082 4.763301 4.225891 4.843051 5.748674 5.817901 5.078498 6.406984 7.595320 6.119302 6.575481 6.876146 6.767877 3.704100 2.405344 1.382477 1.395963 2.796499 2.429249 0.000000 4.295283 2.983469 2.540266 3.027350 3.736365 3.766278 3.650111 4.478968 5.550777 4.671363 5.393916 5.143831 4.789472 2.723168 2.158683 3.373339 1.081920 3.410254 3.884909 2.149260 0.000000 4.504412 1.082115 2.127213 3.408343 2.171514 3.822055 4.676742 2.495636 5.800960 5.853422 6.793229 6.066024 5.236134 2.571045 3.228224 5.464648 3.560051 4.242740 5.282741 4.753493 3.320796 0.000000 2.508071 6.464351 5.753935 6.583249 7.794077 7.907116 6.527989 8.474886 9.910232 7.712674 7.925039 8.826136 8.930166 4.514621 3.398115 2.146287 3.885593 2.161090 1.082783 3.402531 4.967474 6.174512 0.000000 4.961811 5.322929 4.902490 5.383043 6.121488 6.173167 5.635778 6.711898 7.760631 6.530393 6.985393 7.157635 7.020738 4.603304 3.395155 2.143120 2.162480 3.879160 3.403320 1.082830 2.490263 5.361440 4.284218 0.000000 4.519983 6.915327 6.343722 7.009723 8.016564 8.105904 7.025488 8.629051 9.890949 8.039384 8.288896 8.969336 9.018411 5.497767 4.109456 1.368013 3.636969 3.631783 2.368345 2.366763 4.511954 6.722462 2.600282 2.599604 0.000000 3.828859 4.637720 3.267841 2.803705 5.448411 4.105142 1.762622 6.513129 5.644186 2.659746 2.758170 3.986738 4.562990 2.914402 3.237779 5.047298 3.833308 3.725224 4.639700 4.727601 4.031410 5.270948 5.336555 5.470112 6.210631 0.000000 8.899535 6.715641 5.996034 4.575481 6.274540 4.030686 4.002514 7.122135 2.878430 2.720972 2.847390 1.758758 2.713056 6.894627 7.520509 9.322069 7.382835 8.594284 9.451567 8.366209 6.726600 7.790860 10.349192 8.542943 10.375966 5.356424 0.000000 6.725778 2.401221 2.805593 2.468804 1.316764 1.365232 3.723786 2.050588 2.557236 4.171075 5.251654 3.617281 2.363286 4.183652 5.034986 7.313816 4.929632 6.369066 7.409772 6.217840 4.087705 3.369247 8.429909 6.511504 8.553478 5.269700 5.071900 0.000000 C15H8Cl2FNO 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 0 300.07100319999995 AuxInfo=1/0/N:2;3;4;5;6;7;10;12;13;15;16;17;18;19;20;26;27;25;28;14;1;8;9;11;21;22;23;24/rA:28nH0C0C0C0C0C0C0H0H0C0H0C0C0O0C0C0C0C0C0C0H0H0H0H0F0Cl0Cl0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3381,-.1626,-2.267;.0892,2.7329,-.4531;.0929,1.3841,-.6949;-1.053,.5938,-.3878;-1.0549,3.3234,.1111;-2.1599,1.308,.1958;-1.2227,-.8082,-.5908;-1.062,4.3912,.3046;-4.1574,1.1836,.996;-2.3781,-1.4589,-.2302;-2.4806,-2.5229,-.3926;-3.4306,-.7263,.3475;-3.3439,.6218,.5577;1.21,.838,-1.2937;2.2497,.3704,-.4968;4.3776,-.6291,.9134;2.2163,.3937,.8949;3.3438,-.1521,-1.1843;4.4255,-.6592,-.4717;3.3007,-.1153,1.6116;1.3632,.7961,1.4249;.9634,3.325,-.69;5.2884,-1.0722,-.9788;3.3034,-.1123,2.6944;5.4394,-1.1289,1.6165;.0163,-1.8205,-1.3304;-4.8939,-1.5919,.7977;-2.1411,2.6523,.433; 0.5152620 0.1613056 0.1417478 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= 504 RedAO= T EigKep= 1.00D-06 NBF= 504 NBsUse= 501 1.00D-06 EigRej= 6.78D-07 NBFU= 501 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 512 512 512 512 512 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1726.91255246960 -1726.91255247 1 1.721493665650e+03 -7.440645954209e+03 2.306274106263e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415018820 LenY= 1414743720 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8618 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= 810000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 3.79D-14 1.15D-09 XBig12= 3.20D+02 7.52D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 3.79D-14 1.15D-09 XBig12= 5.15D+01 1.46D+00. 84 vectors produced by pass 2 Test12= 3.79D-14 1.15D-09 XBig12= 4.12D-01 8.59D-02. 84 vectors produced by pass 3 Test12= 3.79D-14 1.15D-09 XBig12= 2.61D-03 5.45D-03. 84 vectors produced by pass 4 Test12= 3.79D-14 1.15D-09 XBig12= 8.63D-06 2.27D-04. 84 vectors produced by pass 5 Test12= 3.79D-14 1.15D-09 XBig12= 1.81D-08 9.30D-06. 49 vectors produced by pass 6 Test12= 3.79D-14 1.15D-09 XBig12= 3.00D-11 3.83D-07. 3 vectors produced by pass 7 Test12= 3.79D-14 1.15D-09 XBig12= 4.60D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 556 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.786 7.129 334.189 -44.175 13.606 235.291 392.191 4.515 368.726 -51.319 17.225 268.783 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT36425.300S 2024-10-30T17:47:50.000 -101.56748 -101.56441 -24.69448 -19.17950 -14.32806 -10.27021 -10.26336 -10.26118 -10.25684 -10.25120 -10.24003 -10.22471 -10.22380 -10.20572 -10.19654 -10.19218 -10.18981 -10.18968 -10.18887 -10.18736 -9.48205 -9.47937 -7.24662 -7.24411 -7.23696 -7.23649 -7.23426 -7.23351 -1.22958 -1.10025 -0.96821 -0.91533 -0.88692 -0.87730 -0.83417 -0.82359 -0.77251 -0.77027 -0.75778 -0.74755 -0.67473 -0.65872 -0.64154 -0.63313 -0.59859 -0.56465 -0.55357 -0.55190 -0.54064 -0.51832 -0.50350 -0.48648 -0.47521 -0.46295 -0.46091 -0.45943 -0.44859 -0.44159 -0.44083 -0.43432 -0.42094 -0.41876 -0.40202 -0.39801 -0.39196 -0.38923 -0.37631 -0.35997 -0.34873 -0.33135 -0.32338 -0.31850 -0.30844 -0.28531 -0.27525 -0.27079 -0.24716 -0.23992 -0.08035 -0.04828 -0.02929 -0.01322 -0.01077 -0.00896 0.00277 0.01152 0.01949 0.02003 0.02719 0.03004 0.03425 0.03802 0.04379 0.04654 0.05500 0.05710 0.06356 0.06902 0.07148 0.07431 0.07652 0.08125 0.08820 0.09005 0.09875 0.10098 0.10189 0.10486 0.11174 0.11486 0.12170 0.12561 0.12713 0.13229 0.13366 0.13507 0.13601 0.13776 0.14264 0.14827 0.15579 0.15687 0.15784 0.16225 0.16738 0.17221 0.17287 0.18099 0.18173 0.18702 0.18941 0.19180 0.19722 0.19823 0.20116 0.20307 0.20681 0.20908 0.21074 0.21425 0.22186 0.22279 0.22598 0.22788 0.23215 0.23288 0.23813 0.24093 0.24357 0.24640 0.25117 0.25202 0.25483 0.25949 0.26278 0.26550 0.26887 0.26988 0.27982 0.28273 0.28757 0.29073 0.29699 0.29918 0.30475 0.30762 0.31056 0.31442 0.32066 0.32409 0.32851 0.33703 0.33748 0.33872 0.35308 0.35382 0.35853 0.36879 0.37225 0.37872 0.38688 0.39575 0.40228 0.41160 0.41978 0.43561 0.44346 0.44591 0.45283 0.46535 0.46597 0.47798 0.49114 0.49334 0.51367 0.51441 0.52014 0.52912 0.53546 0.54301 0.55489 0.56011 0.56958 0.57123 0.57705 0.58181 0.59113 0.59438 0.59766 0.60288 0.61332 0.61625 0.61952 0.62939 0.63323 0.63759 0.64731 0.65737 0.65985 0.66670 0.67078 0.68265 0.68677 0.69200 0.69512 0.70191 0.70842 0.71375 0.71786 0.72543 0.73021 0.73766 0.74334 0.75318 0.78087 0.78989 0.79781 0.80523 0.81822 0.82341 0.83821 0.83849 0.84390 0.84726 0.85162 0.85561 0.85905 0.86895 0.87327 0.88400 0.88920 0.89446 0.89553 0.90492 0.90920 0.91488 0.92667 0.93062 0.93404 0.94030 0.95618 0.96138 0.96503 0.97601 0.98072 0.98992 1.00091 1.00426 1.01718 1.01896 1.02493 1.04028 1.04111 1.04511 1.05848 1.06009 1.08562 1.08958 1.09648 1.10378 1.11340 1.12961 1.13343 1.15627 1.17208 1.18640 1.19025 1.20233 1.23434 1.23926 1.24895 1.26893 1.28747 1.30411 1.31179 1.32140 1.33884 1.36338 1.37912 1.38544 1.42806 1.43283 1.46382 1.47997 1.48628 1.49552 1.50807 1.51419 1.52284 1.53295 1.53784 1.54911 1.56134 1.56881 1.57408 1.59097 1.60662 1.61059 1.61215 1.61628 1.62409 1.64312 1.65279 1.66747 1.68446 1.68869 1.71270 1.73799 1.74176 1.76068 1.77186 1.77459 1.78566 1.80472 1.82962 1.85475 1.86906 1.87945 1.89635 1.90129 1.90252 1.91304 1.92419 1.92763 1.93356 1.94192 1.95100 1.96661 1.98074 1.98396 2.01107 2.01637 2.02426 2.04245 2.05172 2.05694 2.08012 2.08141 2.08573 2.09446 2.09873 2.10633 2.11513 2.12856 2.19828 2.21915 2.23256 2.25527 2.27241 2.28098 2.30730 2.31242 2.32774 2.33193 2.37751 2.39860 2.40473 2.42016 2.42390 2.44037 2.47914 2.50104 2.53241 2.54307 2.55950 2.58819 2.60420 2.62176 2.63046 2.63808 2.65910 2.66139 2.66744 2.67394 2.70469 2.71314 2.72372 2.73439 2.74026 2.74907 2.75944 2.76281 2.76893 2.78102 2.78492 2.79711 2.80321 2.81036 2.81708 2.82570 2.84729 2.87967 2.90685 2.91832 2.94112 2.94536 2.94980 2.96485 3.01707 3.03039 3.06600 3.07038 3.08121 3.10553 3.12939 3.16420 3.17206 3.19027 3.22527 3.23970 3.29052 3.32597 3.34574 3.36999 3.38872 3.40492 3.43267 3.48350 3.49093 3.54928 3.56281 3.60832 3.64044 3.69110 3.72186 3.73546 3.78258 3.79755 3.84810 3.85002 3.93688 3.95794 3.96642 3.99203 4.09076 4.10226 4.11706 4.14221 4.14826 4.19393 4.25670 4.42782 4.52681 4.80510 4.84759 4.85653 5.15972 5.23675 5.43975 5.87976 6.32182 6.43716 6.71884 9.76902 9.84541 23.48104 23.59499 23.77407 23.84124 23.89935 23.93065 23.95304 23.97340 23.99325 24.05463 24.07475 24.09663 24.12497 24.13463 24.18575 25.82045 25.93387 26.11593 26.41045 26.59834 26.79320 35.68342 49.98970 66.79221 215.75995 215.85199 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 H C C C C C C H H C H C C O C C C C C C H H H H F Cl Cl N 0.176351 -0.158302 -1.030387 1.169129 -0.039644 -0.504800 -0.352579 0.178491 0.184929 -0.432330 0.201955 0.510275 -0.517901 -0.052744 0.568453 -0.213067 -0.323597 -0.498821 0.165546 -0.236335 0.209046 0.183883 0.181226 0.181177 -0.227784 0.386469 0.395702 -0.104341 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 7 10 12 13 14 15 16 17 18 19 20 25 26 27 28 C C C C C C C C C O C C C C C C F Cl Cl N 0.025581 -1.030387 1.169129 0.138847 -0.504800 -0.352579 -0.230375 0.510275 -0.332972 -0.052744 0.568453 -0.213067 -0.114550 -0.322470 0.346772 -0.055158 -0.227784 0.386469 0.395702 -0.104341 0.00000 3.75024080e-01 8.13625938e-01 -2.19318380e-01 3.68785831e+02 7.12858978e+00 3.34188772e+02 -4.41753668e+01 1.36063934e+01 2.35290583e+02 -0.0014 0.0006 0.0009 1.8309 4.6526 15.4795 16.4575 38.2107 44.9832 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2533 37.6797 44.7695 85.5864 120.6727 132.6155 175.6081 196.1175 227.0038 241.0495 255.2368 293.0207 323.7779 366.3325 385.6037 411.8966 431.6220 436.7359 473.6366 497.7410 511.3631 512.7563 551.8928 566.6161 596.0551 638.4863 642.0896 652.9451 703.8412 706.8165 743.2139 805.0844 807.0106 814.8422 840.0402 849.8740 869.4707 880.4259 887.9566 902.5140 937.9744 953.0118 965.6726 1000.2982 1023.1924 1053.9933 1109.2511 1118.9101 1131.5124 1166.8832 1195.2763 1212.8308 1227.1884 1231.8896 1275.3333 1311.6749 1322.9407 1335.1175 1348.1188 1387.2383 1409.2127 1440.8802 1470.3120 1510.1911 1520.5661 1589.1271 1624.9636 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AuxInfo=1/0/N:2;3;4;5;6;7;10;12;13;15;16;17;18;19;20;26;27;25;28;14;1;8;9;11;21;22;23;24/rA:28nH0C0C0C0C0C0C0H0H0C0H0C0C0O0C0C0C0C0C0C0H0H0H0H0F0Cl0Cl0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1401,.2445,2.4893;-.0903,2.8085,-.0315;-.0406,1.5282,.4544;1.1072,.7145,.2253;1.0005,3.3037,-.7671;2.1561,1.3269,-.5496;1.329,-.6222,.6718;.9651,4.3169,-1.154;4.1049,1.0906,-1.4396;2.4791,-1.3085,.364;2.6218,-2.322,.7128;3.4736,-.6779,-.4051;3.3356,.606,-.8541;-1.1037,1.0836,1.2139;-2.1754,.4583,.5851;-4.354,-.8223,-.4774;-2.2259,.2233,-.7862;-3.2109,.0537,1.4259;-4.3181,-.5955,.8897;-3.3361,-.4286,-1.3259;-1.418,.535,-1.4349;-.9655,3.4191,.1478;-5.1369,-.9221,1.5185;-3.4036,-.6268,-2.3883;-5.4411,-1.4623,-1.0068;.1662,-1.5008,1.6632;4.9317,-1.5867,-.781;2.0844,2.6033,-1.0287; Gaussian 16 30-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C15H8Cl2FNO)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.07100319999995 AuxInfo=1/0/N:2;3;4;5;6;7;10;12;13;15;16;17;18;19;20;26;27;25;28;14;1;8;9;11;21;22;23;24/rA:28nH0C0C0C0C0C0C0H0H0C0H0C0C0O0C0C0C0C0C0C0H0H0H0H0F0Cl0Cl0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1401,.2445,2.4893;-.0903,2.8085,-.0315;-.0406,1.5282,.4544;1.1072,.7145,.2253;1.0005,3.3037,-.7671;2.1561,1.3269,-.5496;1.329,-.6222,.6718;.9651,4.3169,-1.154;4.1049,1.0906,-1.4396;2.4791,-1.3085,.364;2.6218,-2.322,.7128;3.4736,-.6779,-.4051;3.3356,.606,-.8541;-1.1037,1.0836,1.2139;-2.1754,.4583,.5851;-4.354,-.8223,-.4774;-2.2259,.2233,-.7862;-3.2109,.0537,1.4259;-4.3181,-.5955,.8897;-3.3361,-.4286,-1.3259;-1.418,.535,-1.4349;-.9655,3.4191,.1478;-5.1369,-.9221,1.5185;-3.4036,-.6268,-2.3883;-5.4411,-1.4623,-1.0068;.1662,-1.5008,1.6632;4.9317,-1.5867,-.781;2.0844,2.6033,-1.0287; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction quinoxyfen CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1 12 12 12 12 12 12 1 1 12 1 12 12 16 12 12 12 12 12 12 1 1 1 1 19 35 35 14 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 18.9984033 34.9688527 34.9688527 14.0030740 1 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 3 3 2 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 6.7500000 14.2400000 14.2400000 4.5500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 524 A 504 A 504 818 524 78 78 1685.9884879083 28 28 28 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 -0.0304129401 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.714906 0.000000 3.923701 1.370371 0.000000 4.835913 2.425852 1.425473 0.000000 6.091549 1.405686 2.393372 2.774840 0.000000 6.201313 2.740413 2.423659 1.440729 2.300053 0.000000 4.901771 3.778801 2.558801 1.426726 4.194160 2.444409 0.000000 6.834576 2.156171 3.372768 3.860019 1.085194 3.274710 5.278370 0.000000 8.285111 4.746980 4.578700 3.449636 3.871351 2.155447 3.885613 4.510942 0.000000 6.205150 4.869124 3.795262 2.448292 4.973715 2.807946 1.374195 6.020124 3.413588 0.000000 6.553024 5.850770 4.688165 3.428125 6.038729 3.889063 2.135899 7.092534 4.298667 1.081234 0.000000 7.278013 4.999589 4.237359 2.817117 4.701041 2.403293 2.400456 5.639227 2.143925 1.406550 2.162954 0.000000 7.296862 4.155073 3.736534 2.478484 3.568989 1.415522 2.804217 4.413588 1.081446 2.425494 3.396742 1.367111 0.000000 2.545129 2.356591 1.380077 2.449805 3.644242 3.714218 3.020232 4.510144 5.845613 4.391004 5.072311 5.164851 4.920610 0.000000 2.145325 3.201783 2.391409 3.312122 4.473311 4.561091 3.668184 5.270326 6.628832 4.983397 5.546049 5.846546 5.697727 1.390954 0.000000 3.378343 5.617933 4.999855 5.716688 6.765962 6.856100 5.801531 7.427179 8.725774 6.901877 7.233788 7.829309 7.830254 4.130065 2.741443 0.000000 3.400817 3.437083 2.831448 3.517609 4.460733 4.524972 3.934193 5.203400 6.423226 5.079954 5.676708 5.782830 5.575038 2.449431 1.392254 2.391199 0.000000 1.082755 4.410315 3.628781 4.530267 5.753813 5.858965 4.651415 6.501499 7.925070 5.946290 6.338128 6.969178 6.954101 2.354903 1.393828 2.386779 2.427411 0.000000 2.156851 5.505499 4.795448 5.620613 6.799687 6.905252 5.651370 7.498093 8.900354 6.854661 7.153599 7.898988 7.941291 3.640974 2.407199 1.386285 2.802997 1.391020 0.000000 3.879082 4.763301 4.225891 4.843051 5.748674 5.817901 5.078498 6.406984 7.595320 6.119302 6.575481 6.876146 6.767877 3.704100 2.405344 1.382477 1.395963 2.796499 2.429249 0.000000 4.295283 2.983469 2.540266 3.027350 3.736365 3.766278 3.650111 4.478968 5.550777 4.671363 5.393916 5.143831 4.789472 2.723168 2.158683 3.373339 1.081920 3.410254 3.884909 2.149260 0.000000 4.504412 1.082115 2.127213 3.408343 2.171514 3.822055 4.676742 2.495636 5.800960 5.853422 6.793229 6.066024 5.236134 2.571045 3.228224 5.464648 3.560051 4.242740 5.282741 4.753493 3.320796 0.000000 2.508071 6.464351 5.753935 6.583249 7.794077 7.907116 6.527989 8.474886 9.910232 7.712674 7.925039 8.826136 8.930166 4.514621 3.398115 2.146287 3.885593 2.161090 1.082783 3.402531 4.967474 6.174512 0.000000 4.961811 5.322929 4.902490 5.383043 6.121488 6.173167 5.635778 6.711898 7.760631 6.530393 6.985393 7.157635 7.020738 4.603304 3.395155 2.143120 2.162480 3.879160 3.403320 1.082830 2.490263 5.361440 4.284218 0.000000 4.519983 6.915327 6.343722 7.009723 8.016564 8.105904 7.025488 8.629051 9.890949 8.039384 8.288896 8.969336 9.018411 5.497767 4.109456 1.368013 3.636969 3.631783 2.368345 2.366763 4.511954 6.722462 2.600282 2.599604 0.000000 3.828859 4.637720 3.267841 2.803705 5.448411 4.105142 1.762622 6.513129 5.644186 2.659746 2.758170 3.986738 4.562990 2.914402 3.237779 5.047298 3.833308 3.725224 4.639700 4.727601 4.031410 5.270948 5.336555 5.470112 6.210631 0.000000 8.899535 6.715641 5.996034 4.575481 6.274540 4.030686 4.002514 7.122135 2.878430 2.720972 2.847390 1.758758 2.713056 6.894627 7.520509 9.322069 7.382835 8.594284 9.451567 8.366209 6.726600 7.790860 10.349192 8.542943 10.375966 5.356424 0.000000 6.725778 2.401221 2.805593 2.468804 1.316764 1.365232 3.723786 2.050588 2.557236 4.171075 5.251654 3.617281 2.363286 4.183652 5.034986 7.313816 4.929632 6.369066 7.409772 6.217840 4.087705 3.369247 8.429909 6.511504 8.553478 5.269700 5.071900 0.000000 C15H8Cl2FNO 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 0 300.07100319999995 AuxInfo=1/0/N:2;3;4;5;6;7;10;12;13;15;16;17;18;19;20;26;27;25;28;14;1;8;9;11;21;22;23;24/rA:28nH0C0C0C0C0C0C0H0H0C0H0C0C0O0C0C0C0C0C0C0H0H0H0H0F0Cl0Cl0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3381,-.1626,-2.267;.0892,2.7329,-.4531;.0929,1.3841,-.6949;-1.053,.5938,-.3878;-1.0549,3.3234,.1111;-2.1599,1.308,.1958;-1.2227,-.8082,-.5908;-1.062,4.3912,.3046;-4.1574,1.1836,.996;-2.3781,-1.4589,-.2302;-2.4806,-2.5229,-.3926;-3.4306,-.7263,.3475;-3.3439,.6218,.5577;1.21,.838,-1.2937;2.2497,.3704,-.4968;4.3776,-.6291,.9134;2.2163,.3937,.8949;3.3438,-.1521,-1.1843;4.4255,-.6592,-.4717;3.3007,-.1153,1.6116;1.3632,.7961,1.4249;.9634,3.325,-.69;5.2884,-1.0722,-.9788;3.3034,-.1123,2.6944;5.4394,-1.1289,1.6165;.0163,-1.8205,-1.3304;-4.8939,-1.5919,.7977;-2.1411,2.6523,.433; 0.5152620 0.1613056 0.1417478 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= 504 RedAO= T EigKep= 1.00D-06 NBF= 504 NBsUse= 501 1.00D-06 EigRej= 6.78D-07 NBFU= 501 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 512 512 512 512 512 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1726.91255246962 -1726.91255247 1 1.721493666614e+03 -7.440645954137e+03 2.306274105228e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415018820 LenY= 1414743720 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. PT531.100S 2024-10-30T17:49:09.000 -101.56748 -101.56441 -24.69448 -19.17950 -14.32806 -10.27021 -10.26336 -10.26118 -10.25684 -10.25120 -10.24003 -10.22471 -10.22380 -10.20572 -10.19654 -10.19218 -10.18981 -10.18968 -10.18887 -10.18736 -9.48205 -9.47937 -7.24662 -7.24411 -7.23696 -7.23649 -7.23426 -7.23351 -1.22958 -1.10025 -0.96821 -0.91533 -0.88692 -0.87730 -0.83417 -0.82359 -0.77251 -0.77027 -0.75778 -0.74755 -0.67473 -0.65872 -0.64154 -0.63313 -0.59859 -0.56465 -0.55357 -0.55190 -0.54064 -0.51832 -0.50350 -0.48648 -0.47521 -0.46295 -0.46091 -0.45943 -0.44859 -0.44159 -0.44083 -0.43432 -0.42094 -0.41876 -0.40202 -0.39801 -0.39196 -0.38923 -0.37631 -0.35997 -0.34873 -0.33135 -0.32338 -0.31850 -0.30844 -0.28531 -0.27525 -0.27079 -0.24716 -0.23992 -0.08035 -0.04828 -0.02929 -0.01322 -0.01077 -0.00896 0.00277 0.01152 0.01949 0.02003 0.02719 0.03004 0.03425 0.03802 0.04379 0.04654 0.05500 0.05710 0.06356 0.06902 0.07148 0.07431 0.07652 0.08125 0.08820 0.09005 0.09875 0.10098 0.10189 0.10486 0.11174 0.11486 0.12170 0.12561 0.12713 0.13229 0.13366 0.13507 0.13601 0.13776 0.14264 0.14827 0.15579 0.15687 0.15784 0.16225 0.16738 0.17221 0.17287 0.18099 0.18173 0.18702 0.18941 0.19180 0.19722 0.19823 0.20116 0.20307 0.20681 0.20908 0.21074 0.21425 0.22186 0.22279 0.22598 0.22788 0.23215 0.23288 0.23813 0.24093 0.24357 0.24640 0.25117 0.25202 0.25483 0.25949 0.26278 0.26550 0.26887 0.26988 0.27982 0.28273 0.28757 0.29073 0.29699 0.29918 0.30475 0.30762 0.31056 0.31442 0.32066 0.32409 0.32851 0.33703 0.33748 0.33872 0.35308 0.35382 0.35853 0.36879 0.37225 0.37872 0.38688 0.39575 0.40228 0.41160 0.41978 0.43561 0.44346 0.44591 0.45283 0.46535 0.46597 0.47798 0.49114 0.49334 0.51367 0.51441 0.52014 0.52912 0.53546 0.54301 0.55489 0.56011 0.56958 0.57123 0.57705 0.58181 0.59113 0.59438 0.59766 0.60288 0.61332 0.61625 0.61952 0.62939 0.63323 0.63759 0.64731 0.65737 0.65985 0.66670 0.67078 0.68265 0.68677 0.69200 0.69512 0.70191 0.70842 0.71375 0.71786 0.72543 0.73021 0.73766 0.74334 0.75318 0.78087 0.78989 0.79781 0.80523 0.81822 0.82341 0.83821 0.83849 0.84390 0.84726 0.85162 0.85561 0.85905 0.86895 0.87327 0.88400 0.88920 0.89446 0.89553 0.90492 0.90920 0.91488 0.92667 0.93062 0.93404 0.94030 0.95618 0.96138 0.96503 0.97601 0.98072 0.98992 1.00091 1.00426 1.01718 1.01896 1.02493 1.04028 1.04111 1.04511 1.05848 1.06009 1.08562 1.08958 1.09648 1.10378 1.11340 1.12961 1.13343 1.15627 1.17208 1.18640 1.19025 1.20233 1.23434 1.23926 1.24895 1.26893 1.28747 1.30411 1.31179 1.32140 1.33884 1.36338 1.37912 1.38544 1.42806 1.43283 1.46382 1.47997 1.48628 1.49552 1.50807 1.51419 1.52284 1.53295 1.53784 1.54911 1.56134 1.56881 1.57408 1.59097 1.60662 1.61059 1.61215 1.61628 1.62409 1.64312 1.65279 1.66747 1.68446 1.68869 1.71270 1.73799 1.74176 1.76068 1.77186 1.77459 1.78566 1.80472 1.82962 1.85475 1.86906 1.87945 1.89635 1.90129 1.90252 1.91304 1.92419 1.92763 1.93356 1.94192 1.95100 1.96661 1.98074 1.98396 2.01107 2.01637 2.02426 2.04245 2.05172 2.05694 2.08012 2.08141 2.08573 2.09446 2.09873 2.10633 2.11513 2.12856 2.19828 2.21915 2.23256 2.25527 2.27241 2.28098 2.30730 2.31242 2.32774 2.33193 2.37751 2.39860 2.40473 2.42016 2.42390 2.44037 2.47914 2.50104 2.53241 2.54307 2.55950 2.58819 2.60420 2.62176 2.63046 2.63808 2.65910 2.66139 2.66744 2.67394 2.70469 2.71314 2.72372 2.73439 2.74026 2.74907 2.75944 2.76281 2.76893 2.78102 2.78492 2.79711 2.80321 2.81036 2.81708 2.82570 2.84729 2.87967 2.90685 2.91832 2.94112 2.94536 2.94980 2.96485 3.01707 3.03039 3.06600 3.07038 3.08121 3.10553 3.12939 3.16420 3.17206 3.19027 3.22527 3.23970 3.29052 3.32597 3.34574 3.36999 3.38872 3.40492 3.43267 3.48350 3.49093 3.54928 3.56281 3.60832 3.64044 3.69110 3.72186 3.73546 3.78258 3.79755 3.84810 3.85002 3.93688 3.95794 3.96642 3.99203 4.09076 4.10226 4.11706 4.14221 4.14826 4.19393 4.25670 4.42782 4.52681 4.80510 4.84759 4.85653 5.15972 5.23675 5.43975 5.87976 6.32182 6.43716 6.71884 9.76902 9.84541 23.48104 23.59499 23.77407 23.84124 23.89935 23.93065 23.95304 23.97340 23.99325 24.05463 24.07475 24.09663 24.12497 24.13463 24.18575 25.82045 25.93387 26.11593 26.41045 26.59834 26.79320 35.68342 49.98970 66.79221 215.75995 215.85199 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 H C C C C C C H H C H C C O C C C C C C H H H H F Cl Cl N 0.176351 -0.158302 -1.030387 1.169129 -0.039644 -0.504800 -0.352579 0.178491 0.184929 -0.432330 0.201955 0.510275 -0.517901 -0.052744 0.568453 -0.213066 -0.323597 -0.498821 0.165546 -0.236335 0.209046 0.183883 0.181226 0.181177 -0.227784 0.386469 0.395702 -0.104341 -0.00000 0.9532 2.0680 -0.5575 2.3444 -145.4976 -122.7184 -127.7479 7.1357 -6.0947 1.6733 -13.5096 9.2696 4.2400 7.1357 -6.0947 1.6733 -5.6012 14.2722 10.6505 16.7696 -3.6286 -58.3991 19.3475 -6.4853 -8.7741 14.4163 -7443.5541 -1711.7102 -755.3953 48.0271 -292.7855 75.8734 -20.0871 33.4741 -1.1730 -1555.0405 -1290.0560 -471.4548 76.6774 6.3316 3.8815 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON16 APULGAR 2024-10-30T00:00:00.000 0 Wavefunction quinoxyfenCONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1726.9125525 RMSD=6.284e-09 Dipole=-0.3845494,0.8335992,0.0892453 Quadrupole=-10.2139089,6.0947058,4.119203,-6.4420866,-2.5385692,-1.4902132 PG=C01 [X(C15H8Cl2F1N1O1)] 0 -3.1401125498 0.2444584102 2.4893186631 0 -0.0903199076 2.8085242534 -0.0315282844 0 -0.0406435493 1.5281720789 0.4544220155 0 1.1071656015 0.7145282049 0.2253136685 0 1.0004626753 3.3036523609 -0.7670507329 0 2.1560818807 1.3269145609 -0.5495788526 0 1.3289979369 -0.6222413526 0.6718371716 0 0.9651309417 4.3169109777 -1.1539668899 0 4.1049092686 1.0906466018 -1.4396366175 0 2.479074597 -1.3085277585 0.364028334 0 2.6217843934 -2.3219737806 0.7127798905 0 3.4736006385 -0.6778505366 -0.4050925807 0 3.3356149044 0.6060298138 -0.8540959345 0 -1.1037344273 1.083572058 1.21388328 0 -2.1753665014 0.4582601723 0.5851198749 0 -4.3540408784 -0.8223198434 -0.4774245632 0 -2.2258554445 0.2232880773 -0.7862338194 0 -3.2108543523 0.0536770325 1.4258540026 0 -4.3181070511 -0.5955390761 0.8897127934 0 -3.3360512032 -0.4285834932 -1.3259011338 0 -1.417982262 0.534978799 -1.4348786984 0 -0.9655458863 3.4190912917 0.147802599 0 -5.136906268 -0.9220537879 1.5185014631 0 -3.4036114794 -0.6267830268 -2.3882913691 0 -5.4410838843 -1.4622998638 -1.0067863132 0 0.166196496 -1.5008277271 1.6632068997 0 4.9316794978 -1.5866633985 -0.7809857268 0 2.0843753045 2.603282692 -1.0287447464 Gaussian 16 30-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C15H8Cl2FNO)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.07100319999995 AuxInfo=1/0/N:2;3;4;5;6;7;10;12;13;15;16;17;18;19;20;26;27;25;28;14;1;8;9;11;21;22;23;24/rA:28nH0C0C0C0C0C0C0H0H0C0H0C0C0O0C0C0C0C0C0C0H0H0H0H0F0Cl0Cl0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1401,.2445,2.4893;-.0903,2.8085,-.0315;-.0406,1.5282,.4544;1.1072,.7145,.2253;1.0005,3.3037,-.7671;2.1561,1.3269,-.5496;1.329,-.6222,.6718;.9651,4.3169,-1.154;4.1049,1.0906,-1.4396;2.4791,-1.3085,.364;2.6218,-2.322,.7128;3.4736,-.6779,-.4051;3.3356,.606,-.8541;-1.1037,1.0836,1.2139;-2.1754,.4583,.5851;-4.354,-.8223,-.4774;-2.2259,.2233,-.7862;-3.2109,.0537,1.4259;-4.3181,-.5955,.8897;-3.3361,-.4286,-1.3259;-1.418,.535,-1.4349;-.9655,3.4191,.1478;-5.1369,-.9221,1.5185;-3.4036,-.6268,-2.3883;-5.4411,-1.4623,-1.0068;.1662,-1.5008,1.6632;4.9317,-1.5867,-.781;2.0844,2.6033,-1.0287; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum quinoxyfen CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1 12 12 12 12 12 12 1 1 12 1 12 12 16 12 12 12 12 12 12 1 1 1 1 19 35 35 14 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 18.9984033 34.9688527 34.9688527 14.0030740 1 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 3 3 2 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 6.7500000 14.2400000 14.2400000 4.5500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 524 A 504 A 504 818 524 78 78 1685.9884879083 28 28 28 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 -0.0304129401 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.714906 0.000000 3.923701 1.370371 0.000000 4.835913 2.425852 1.425473 0.000000 6.091549 1.405686 2.393372 2.774840 0.000000 6.201313 2.740413 2.423659 1.440729 2.300053 0.000000 4.901771 3.778801 2.558801 1.426726 4.194160 2.444409 0.000000 6.834576 2.156171 3.372768 3.860019 1.085194 3.274710 5.278370 0.000000 8.285111 4.746980 4.578700 3.449636 3.871351 2.155447 3.885613 4.510942 0.000000 6.205150 4.869124 3.795262 2.448292 4.973715 2.807946 1.374195 6.020124 3.413588 0.000000 6.553024 5.850770 4.688165 3.428125 6.038729 3.889063 2.135899 7.092534 4.298667 1.081234 0.000000 7.278013 4.999589 4.237359 2.817117 4.701041 2.403293 2.400456 5.639227 2.143925 1.406550 2.162954 0.000000 7.296862 4.155073 3.736534 2.478484 3.568989 1.415522 2.804217 4.413588 1.081446 2.425494 3.396742 1.367111 0.000000 2.545129 2.356591 1.380077 2.449805 3.644242 3.714218 3.020232 4.510144 5.845613 4.391004 5.072311 5.164851 4.920610 0.000000 2.145325 3.201783 2.391409 3.312122 4.473311 4.561091 3.668184 5.270326 6.628832 4.983397 5.546049 5.846546 5.697727 1.390954 0.000000 3.378343 5.617933 4.999855 5.716688 6.765962 6.856100 5.801531 7.427179 8.725774 6.901877 7.233788 7.829309 7.830254 4.130065 2.741443 0.000000 3.400817 3.437083 2.831448 3.517609 4.460733 4.524972 3.934193 5.203400 6.423226 5.079954 5.676708 5.782830 5.575038 2.449431 1.392254 2.391199 0.000000 1.082755 4.410315 3.628781 4.530267 5.753813 5.858965 4.651415 6.501499 7.925070 5.946290 6.338128 6.969178 6.954101 2.354903 1.393828 2.386779 2.427411 0.000000 2.156851 5.505499 4.795448 5.620613 6.799687 6.905252 5.651370 7.498093 8.900354 6.854661 7.153599 7.898988 7.941291 3.640974 2.407199 1.386285 2.802997 1.391020 0.000000 3.879082 4.763301 4.225891 4.843051 5.748674 5.817901 5.078498 6.406984 7.595320 6.119302 6.575481 6.876146 6.767877 3.704100 2.405344 1.382477 1.395963 2.796499 2.429249 0.000000 4.295283 2.983469 2.540266 3.027350 3.736365 3.766278 3.650111 4.478968 5.550777 4.671363 5.393916 5.143831 4.789472 2.723168 2.158683 3.373339 1.081920 3.410254 3.884909 2.149260 0.000000 4.504412 1.082115 2.127213 3.408343 2.171514 3.822055 4.676742 2.495636 5.800960 5.853422 6.793229 6.066024 5.236134 2.571045 3.228224 5.464648 3.560051 4.242740 5.282741 4.753493 3.320796 0.000000 2.508071 6.464351 5.753935 6.583249 7.794077 7.907116 6.527989 8.474886 9.910232 7.712674 7.925039 8.826136 8.930166 4.514621 3.398115 2.146287 3.885593 2.161090 1.082783 3.402531 4.967474 6.174512 0.000000 4.961811 5.322929 4.902490 5.383043 6.121488 6.173167 5.635778 6.711898 7.760631 6.530393 6.985393 7.157635 7.020738 4.603304 3.395155 2.143120 2.162480 3.879160 3.403320 1.082830 2.490263 5.361440 4.284218 0.000000 4.519983 6.915327 6.343722 7.009723 8.016564 8.105904 7.025488 8.629051 9.890949 8.039384 8.288896 8.969336 9.018411 5.497767 4.109456 1.368013 3.636969 3.631783 2.368345 2.366763 4.511954 6.722462 2.600282 2.599604 0.000000 3.828859 4.637720 3.267841 2.803705 5.448411 4.105142 1.762622 6.513129 5.644186 2.659746 2.758170 3.986738 4.562990 2.914402 3.237779 5.047298 3.833308 3.725224 4.639700 4.727601 4.031410 5.270948 5.336555 5.470112 6.210631 0.000000 8.899535 6.715641 5.996034 4.575481 6.274540 4.030686 4.002514 7.122135 2.878430 2.720972 2.847390 1.758758 2.713056 6.894627 7.520509 9.322069 7.382835 8.594284 9.451567 8.366209 6.726600 7.790860 10.349192 8.542943 10.375966 5.356424 0.000000 6.725778 2.401221 2.805593 2.468804 1.316764 1.365232 3.723786 2.050588 2.557236 4.171075 5.251654 3.617281 2.363286 4.183652 5.034986 7.313816 4.929632 6.369066 7.409772 6.217840 4.087705 3.369247 8.429909 6.511504 8.553478 5.269700 5.071900 0.000000 C15H8Cl2FNO 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 0 300.07100319999995 AuxInfo=1/0/N:2;3;4;5;6;7;10;12;13;15;16;17;18;19;20;26;27;25;28;14;1;8;9;11;21;22;23;24/rA:28nH0C0C0C0C0C0C0H0H0C0H0C0C0O0C0C0C0C0C0C0H0H0H0H0F0Cl0Cl0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3381,-.1626,-2.267;.0892,2.7329,-.4531;.0929,1.3841,-.6949;-1.053,.5938,-.3878;-1.0549,3.3234,.1111;-2.1599,1.308,.1958;-1.2227,-.8082,-.5908;-1.062,4.3912,.3046;-4.1574,1.1836,.996;-2.3781,-1.4589,-.2302;-2.4806,-2.5229,-.3926;-3.4306,-.7263,.3475;-3.3439,.6218,.5577;1.21,.838,-1.2937;2.2497,.3704,-.4968;4.3776,-.6291,.9134;2.2163,.3937,.8949;3.3438,-.1521,-1.1843;4.4255,-.6592,-.4717;3.3007,-.1153,1.6116;1.3632,.7961,1.4249;.9634,3.325,-.69;5.2884,-1.0722,-.9788;3.3034,-.1123,2.6944;5.4394,-1.1289,1.6165;.0163,-1.8205,-1.3304;-4.8939,-1.5919,.7977;-2.1411,2.6523,.433; 0.5152620 0.1613056 0.1417478 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= 504 RedAO= T EigKep= 1.00D-06 NBF= 504 NBsUse= 501 1.00D-06 EigRej= 6.78D-07 NBFU= 501 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 512 512 512 512 512 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1726.91255246962 -1726.91255247 1 1.721493666614e+03 -7.440645954137e+03 2.306274105228e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415018820 LenY= 1414743720 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 3.6562 339.11 0.0018 0.000 78 79 0.70232 -1726.77818950 2 Singlet-A 4.0536 305.86 0.1133 0.000 76 80 -0.10038 77 79 0.68042 3 Singlet-A 4.3231 286.79 0.0184 0.000 75 79 0.16436 76 79 0.49977 77 79 -0.12237 77 80 0.44178 4 Singlet-A 4.4487 278.70 0.0014 0.000 74 79 0.69910 5 Singlet-A 4.6003 269.51 0.0456 0.000 78 80 0.69556 6 Singlet-A 4.7104 263.21 0.0015 0.000 75 79 0.64732 76 79 -0.27142 7 Singlet-A 5.0005 247.94 0.0386 0.000 75 84 -0.18433 78 81 0.65602 8 Singlet-A 5.1962 238.61 0.6421 0.000 75 79 -0.17737 76 79 -0.31914 77 80 0.47179 77 81 -0.34048 9 Singlet-A 5.3135 233.34 0.0002 0.000 74 80 0.68432 74 81 0.11241 10 Singlet-A 5.3962 229.76 0.3908 0.000 73 79 0.22157 75 79 -0.10835 76 79 -0.20236 77 80 0.18032 77 81 0.50894 77 82 0.21506 77 84 -0.12878 PT17646.700S 2024-10-30T18:51:07.000 -101.56748 -101.56441 -24.69448 -19.17950 -14.32806 -10.27021 -10.26336 -10.26118 -10.25684 -10.25120 -10.24003 -10.22471 -10.22380 -10.20572 -10.19654 -10.19218 -10.18981 -10.18968 -10.18887 -10.18736 -9.48205 -9.47937 -7.24662 -7.24411 -7.23696 -7.23649 -7.23426 -7.23351 -1.22958 -1.10025 -0.96821 -0.91533 -0.88692 -0.87730 -0.83417 -0.82359 -0.77251 -0.77027 -0.75778 -0.74755 -0.67473 -0.65872 -0.64154 -0.63313 -0.59859 -0.56465 -0.55357 -0.55190 -0.54064 -0.51832 -0.50350 -0.48648 -0.47521 -0.46295 -0.46091 -0.45943 -0.44859 -0.44159 -0.44083 -0.43432 -0.42094 -0.41876 -0.40202 -0.39801 -0.39196 -0.38923 -0.37631 -0.35997 -0.34873 -0.33135 -0.32338 -0.31850 -0.30844 -0.28531 -0.27525 -0.27079 -0.24716 -0.23992 -0.08035 -0.04828 -0.02929 -0.01322 -0.01077 -0.00896 0.00277 0.01152 0.01949 0.02003 0.02719 0.03004 0.03425 0.03802 0.04379 0.04654 0.05500 0.05710 0.06356 0.06902 0.07148 0.07431 0.07652 0.08125 0.08820 0.09005 0.09875 0.10098 0.10189 0.10486 0.11174 0.11486 0.12170 0.12561 0.12713 0.13229 0.13366 0.13507 0.13601 0.13776 0.14264 0.14827 0.15579 0.15687 0.15784 0.16225 0.16738 0.17221 0.17287 0.18099 0.18173 0.18702 0.18941 0.19180 0.19722 0.19823 0.20116 0.20307 0.20681 0.20908 0.21074 0.21425 0.22186 0.22279 0.22598 0.22788 0.23215 0.23288 0.23813 0.24093 0.24357 0.24640 0.25117 0.25202 0.25483 0.25949 0.26278 0.26550 0.26887 0.26988 0.27982 0.28273 0.28757 0.29073 0.29699 0.29918 0.30475 0.30762 0.31056 0.31442 0.32066 0.32409 0.32851 0.33703 0.33748 0.33872 0.35308 0.35382 0.35853 0.36879 0.37225 0.37872 0.38688 0.39575 0.40228 0.41160 0.41978 0.43561 0.44346 0.44591 0.45283 0.46535 0.46597 0.47798 0.49114 0.49334 0.51367 0.51441 0.52014 0.52912 0.53546 0.54301 0.55489 0.56011 0.56958 0.57123 0.57705 0.58181 0.59113 0.59438 0.59766 0.60288 0.61332 0.61625 0.61952 0.62939 0.63323 0.63759 0.64731 0.65737 0.65985 0.66670 0.67078 0.68265 0.68677 0.69200 0.69512 0.70191 0.70842 0.71375 0.71786 0.72543 0.73021 0.73766 0.74334 0.75318 0.78087 0.78989 0.79781 0.80523 0.81822 0.82341 0.83821 0.83849 0.84390 0.84726 0.85162 0.85561 0.85905 0.86895 0.87327 0.88400 0.88920 0.89446 0.89553 0.90492 0.90920 0.91488 0.92667 0.93062 0.93404 0.94030 0.95618 0.96138 0.96503 0.97601 0.98072 0.98992 1.00091 1.00426 1.01718 1.01896 1.02493 1.04028 1.04111 1.04511 1.05848 1.06009 1.08562 1.08958 1.09648 1.10378 1.11340 1.12961 1.13343 1.15627 1.17208 1.18640 1.19025 1.20233 1.23434 1.23926 1.24895 1.26893 1.28747 1.30411 1.31179 1.32140 1.33884 1.36338 1.37912 1.38544 1.42806 1.43283 1.46382 1.47997 1.48628 1.49552 1.50807 1.51419 1.52284 1.53295 1.53784 1.54911 1.56134 1.56881 1.57408 1.59097 1.60662 1.61059 1.61215 1.61628 1.62409 1.64312 1.65279 1.66747 1.68446 1.68869 1.71270 1.73799 1.74176 1.76068 1.77186 1.77459 1.78566 1.80472 1.82962 1.85475 1.86906 1.87945 1.89635 1.90129 1.90252 1.91304 1.92419 1.92763 1.93356 1.94192 1.95100 1.96661 1.98074 1.98396 2.01107 2.01637 2.02426 2.04245 2.05172 2.05694 2.08012 2.08141 2.08573 2.09446 2.09873 2.10633 2.11513 2.12856 2.19828 2.21915 2.23256 2.25527 2.27241 2.28098 2.30730 2.31242 2.32774 2.33193 2.37751 2.39860 2.40473 2.42016 2.42390 2.44037 2.47914 2.50104 2.53241 2.54307 2.55950 2.58819 2.60420 2.62176 2.63046 2.63808 2.65910 2.66139 2.66744 2.67394 2.70469 2.71314 2.72372 2.73439 2.74026 2.74907 2.75944 2.76281 2.76893 2.78102 2.78492 2.79711 2.80321 2.81036 2.81708 2.82570 2.84729 2.87967 2.90685 2.91832 2.94112 2.94536 2.94980 2.96485 3.01707 3.03039 3.06600 3.07038 3.08121 3.10553 3.12939 3.16420 3.17206 3.19027 3.22527 3.23970 3.29052 3.32597 3.34574 3.36999 3.38872 3.40492 3.43267 3.48350 3.49093 3.54928 3.56281 3.60832 3.64044 3.69110 3.72186 3.73546 3.78258 3.79755 3.84810 3.85002 3.93688 3.95794 3.96642 3.99203 4.09076 4.10226 4.11706 4.14221 4.14826 4.19393 4.25670 4.42782 4.52681 4.80510 4.84759 4.85653 5.15972 5.23675 5.43975 5.87976 6.32182 6.43716 6.71884 9.76902 9.84541 23.48104 23.59499 23.77407 23.84124 23.89935 23.93065 23.95304 23.97340 23.99325 24.05463 24.07475 24.09663 24.12497 24.13463 24.18575 25.82045 25.93387 26.11593 26.41045 26.59834 26.79320 35.68342 49.98970 66.79221 215.75995 215.85199 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 H C C C C C C H H C H C C O C C C C C C H H H H F Cl Cl N 0.176351 -0.158302 -1.030387 1.169129 -0.039644 -0.504800 -0.352579 0.178491 0.184929 -0.432330 0.201955 0.510275 -0.517901 -0.052744 0.568453 -0.213066 -0.323597 -0.498821 0.165546 -0.236335 0.209046 0.183883 0.181226 0.181177 -0.227784 0.386469 0.395702 -0.104341 -0.00000 0.9532 2.0680 -0.5575 2.3444 -145.4976 -122.7184 -127.7479 7.1357 -6.0947 1.6733 -13.5096 9.2696 4.2400 7.1357 -6.0947 1.6733 -5.6012 14.2722 10.6505 16.7696 -3.6286 -58.3991 19.3475 -6.4853 -8.7741 14.4163 -7443.5541 -1711.7102 -755.3953 48.0271 -292.7855 75.8734 -20.0871 33.4741 -1.1730 -1555.0405 -1290.0560 -471.4548 76.6774 6.3316 3.8815 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON16 APULGAR 2024-10-30T00:00:00.000 0 Electronic spectrum quinoxyfen CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1726.9125525 RMSD=6.629e-09 PG=C01 [X(C15H8Cl2F1N1O1)] 0 -3.1401125498 0.2444584102 2.4893186631 0 -0.0903199076 2.8085242534 -0.0315282844 0 -0.0406435493 1.5281720789 0.4544220155 0 1.1071656015 0.7145282049 0.2253136685 0 1.0004626753 3.3036523609 -0.7670507329 0 2.1560818807 1.3269145609 -0.5495788526 0 1.3289979369 -0.6222413526 0.6718371716 0 0.9651309417 4.3169109777 -1.1539668899 0 4.1049092686 1.0906466018 -1.4396366175 0 2.479074597 -1.3085277585 0.364028334 0 2.6217843934 -2.3219737806 0.7127798905 0 3.4736006385 -0.6778505366 -0.4050925807 0 3.3356149044 0.6060298138 -0.8540959345 0 -1.1037344273 1.083572058 1.21388328 0 -2.1753665014 0.4582601723 0.5851198749 0 -4.3540408784 -0.8223198434 -0.4774245632 0 -2.2258554445 0.2232880773 -0.7862338194 0 -3.2108543523 0.0536770325 1.4258540026 0 -4.3181070511 -0.5955390761 0.8897127934 0 -3.3360512032 -0.4285834932 -1.3259011338 0 -1.417982262 0.534978799 -1.4348786984 0 -0.9655458863 3.4190912917 0.147802599 0 -5.136906268 -0.9220537879 1.5185014631 0 -3.4036114794 -0.6267830268 -2.3882913691 0 -5.4410838843 -1.4622998638 -1.0067863132 0 0.166196496 -1.5008277271 1.6632068997 0 4.9316794978 -1.5866633985 -0.7809857268 0 2.0843753045 2.603282692 -1.0287447464 Gaussian 16 30-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C15H8Cl2FNO)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.07100319999995 AuxInfo=1/0/N:2;3;4;5;6;7;10;12;13;15;16;17;18;19;20;26;27;25;28;14;1;8;9;11;21;22;23;24/rA:28nH0C0C0C0C0C0C0H0H0C0H0C0C0O0C0C0C0C0C0C0H0H0H0H0F0Cl0Cl0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1401,.2445,2.4893;-.0903,2.8085,-.0315;-.0406,1.5282,.4544;1.1072,.7145,.2253;1.0005,3.3037,-.7671;2.1561,1.3269,-.5496;1.329,-.6222,.6718;.9651,4.3169,-1.154;4.1049,1.0906,-1.4396;2.4791,-1.3085,.364;2.6218,-2.322,.7128;3.4736,-.6779,-.4051;3.3356,.606,-.8541;-1.1037,1.0836,1.2139;-2.1754,.4583,.5851;-4.354,-.8223,-.4774;-2.2259,.2233,-.7862;-3.2109,.0537,1.4259;-4.3181,-.5955,.8897;-3.3361,-.4286,-1.3259;-1.418,.535,-1.4349;-.9655,3.4191,.1478;-5.1369,-.9221,1.5185;-3.4036,-.6268,-2.3883;-5.4411,-1.4623,-1.0068;.1662,-1.5008,1.6632;4.9317,-1.5867,-.781;2.0844,2.6033,-1.0287; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point quinoxyfen CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1 12 12 12 12 12 12 1 1 12 1 12 12 16 12 12 12 12 12 12 1 1 1 1 19 35 35 14 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 18.9984033 34.9688527 34.9688527 14.0030740 1 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 3 3 2 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 6.7500000 14.2400000 14.2400000 4.5500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 988 A 868 A 868 1282 988 78 78 1685.9884879083 28 28 28 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 -0.0304129401 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.714906 0.000000 3.923701 1.370371 0.000000 4.835913 2.425852 1.425473 0.000000 6.091549 1.405686 2.393372 2.774840 0.000000 6.201313 2.740413 2.423659 1.440729 2.300053 0.000000 4.901771 3.778801 2.558801 1.426726 4.194160 2.444409 0.000000 6.834576 2.156171 3.372768 3.860019 1.085194 3.274710 5.278370 0.000000 8.285111 4.746980 4.578700 3.449636 3.871351 2.155447 3.885613 4.510942 0.000000 6.205150 4.869124 3.795262 2.448292 4.973715 2.807946 1.374195 6.020124 3.413588 0.000000 6.553024 5.850770 4.688165 3.428125 6.038729 3.889063 2.135899 7.092534 4.298667 1.081234 0.000000 7.278013 4.999589 4.237359 2.817117 4.701041 2.403293 2.400456 5.639227 2.143925 1.406550 2.162954 0.000000 7.296862 4.155073 3.736534 2.478484 3.568989 1.415522 2.804217 4.413588 1.081446 2.425494 3.396742 1.367111 0.000000 2.545129 2.356591 1.380077 2.449805 3.644242 3.714218 3.020232 4.510144 5.845613 4.391004 5.072311 5.164851 4.920610 0.000000 2.145325 3.201783 2.391409 3.312122 4.473311 4.561091 3.668184 5.270326 6.628832 4.983397 5.546049 5.846546 5.697727 1.390954 0.000000 3.378343 5.617933 4.999855 5.716688 6.765962 6.856100 5.801531 7.427179 8.725774 6.901877 7.233788 7.829309 7.830254 4.130065 2.741443 0.000000 3.400817 3.437083 2.831448 3.517609 4.460733 4.524972 3.934193 5.203400 6.423226 5.079954 5.676708 5.782830 5.575038 2.449431 1.392254 2.391199 0.000000 1.082755 4.410315 3.628781 4.530267 5.753813 5.858965 4.651415 6.501499 7.925070 5.946290 6.338128 6.969178 6.954101 2.354903 1.393828 2.386779 2.427411 0.000000 2.156851 5.505499 4.795448 5.620613 6.799687 6.905252 5.651370 7.498093 8.900354 6.854661 7.153599 7.898988 7.941291 3.640974 2.407199 1.386285 2.802997 1.391020 0.000000 3.879082 4.763301 4.225891 4.843051 5.748674 5.817901 5.078498 6.406984 7.595320 6.119302 6.575481 6.876146 6.767877 3.704100 2.405344 1.382477 1.395963 2.796499 2.429249 0.000000 4.295283 2.983469 2.540266 3.027350 3.736365 3.766278 3.650111 4.478968 5.550777 4.671363 5.393916 5.143831 4.789472 2.723168 2.158683 3.373339 1.081920 3.410254 3.884909 2.149260 0.000000 4.504412 1.082115 2.127213 3.408343 2.171514 3.822055 4.676742 2.495636 5.800960 5.853422 6.793229 6.066024 5.236134 2.571045 3.228224 5.464648 3.560051 4.242740 5.282741 4.753493 3.320796 0.000000 2.508071 6.464351 5.753935 6.583249 7.794077 7.907116 6.527989 8.474886 9.910232 7.712674 7.925039 8.826136 8.930166 4.514621 3.398115 2.146287 3.885593 2.161090 1.082783 3.402531 4.967474 6.174512 0.000000 4.961811 5.322929 4.902490 5.383043 6.121488 6.173167 5.635778 6.711898 7.760631 6.530393 6.985393 7.157635 7.020738 4.603304 3.395155 2.143120 2.162480 3.879160 3.403320 1.082830 2.490263 5.361440 4.284218 0.000000 4.519983 6.915327 6.343722 7.009723 8.016564 8.105904 7.025488 8.629051 9.890949 8.039384 8.288896 8.969336 9.018411 5.497767 4.109456 1.368013 3.636969 3.631783 2.368345 2.366763 4.511954 6.722462 2.600282 2.599604 0.000000 3.828859 4.637720 3.267841 2.803705 5.448411 4.105142 1.762622 6.513129 5.644186 2.659746 2.758170 3.986738 4.562990 2.914402 3.237779 5.047298 3.833308 3.725224 4.639700 4.727601 4.031410 5.270948 5.336555 5.470112 6.210631 0.000000 8.899535 6.715641 5.996034 4.575481 6.274540 4.030686 4.002514 7.122135 2.878430 2.720972 2.847390 1.758758 2.713056 6.894627 7.520509 9.322069 7.382835 8.594284 9.451567 8.366209 6.726600 7.790860 10.349192 8.542943 10.375966 5.356424 0.000000 6.725778 2.401221 2.805593 2.468804 1.316764 1.365232 3.723786 2.050588 2.557236 4.171075 5.251654 3.617281 2.363286 4.183652 5.034986 7.313816 4.929632 6.369066 7.409772 6.217840 4.087705 3.369247 8.429909 6.511504 8.553478 5.269700 5.071900 0.000000 C15H8Cl2FNO 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 0 300.07100319999995 AuxInfo=1/0/N:2;3;4;5;6;7;10;12;13;15;16;17;18;19;20;26;27;25;28;14;1;8;9;11;21;22;23;24/rA:28nH0C0C0C0C0C0C0H0H0C0H0C0C0O0C0C0C0C0C0C0H0H0H0H0F0Cl0Cl0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3381,-.1626,-2.267;.0892,2.7329,-.4531;.0929,1.3841,-.6949;-1.053,.5938,-.3878;-1.0549,3.3234,.1111;-2.1599,1.308,.1958;-1.2227,-.8082,-.5908;-1.062,4.3912,.3046;-4.1574,1.1836,.996;-2.3781,-1.4589,-.2302;-2.4806,-2.5229,-.3926;-3.4306,-.7263,.3475;-3.3439,.6218,.5577;1.21,.838,-1.2937;2.2497,.3704,-.4968;4.3776,-.6291,.9134;2.2163,.3937,.8949;3.3438,-.1521,-1.1843;4.4255,-.6592,-.4717;3.3007,-.1153,1.6116;1.3632,.7961,1.4249;.9634,3.325,-.69;5.2884,-1.0722,-.9788;3.3034,-.1123,2.6944;5.4394,-1.1289,1.6165;.0163,-1.8205,-1.3304;-4.8939,-1.5919,.7977;-2.1411,2.6523,.433; 0.5152620 0.1613056 0.1417478 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= 868 RedAO= T EigKep= 1.05D-06 NBF= 868 NBsUse= 863 1.00D-06 EigRej= 8.33D-07 NBFU= 863 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= 964 964 964 964 964 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1726.91513600100 -1726.97934838794 -0.064212386948 -1726.97929919349 0.000049194456 -1726.97976229489 -0.000463101404 -1726.97981101640 -0.000048721505 -1726.97981541829 -0.000004401898 -1726.97981606791 -0.000000649617 -1726.97981610193 -0.000000034024 -1726.97981610758 -0.000000005647 -1726.97981610768 -0.000000000095 -1726.97981610759 0.000000000089 -1726.97981610768 -0.000000000095 -1726.97981611 12 1.721176098768e+03 -7.440818681913e+03 2.306697137211e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413608756 LenY= 1412631624 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. PT19458.500S 2024-10-30T20:02:47.000 -101.56532 -101.56214 -24.69423 -19.17825 -14.32603 -10.26742 -10.26093 -10.25855 -10.25443 -10.24860 -10.23747 -10.22242 -10.22126 -10.20325 -10.19425 -10.18966 -10.18756 -10.18749 -10.18669 -10.18522 -9.48005 -9.47716 -7.24389 -7.24116 -7.23535 -7.23488 -7.23245 -7.23171 -1.22654 -1.09620 -0.96463 -0.91174 -0.88337 -0.87441 -0.83118 -0.82058 -0.76980 -0.76789 -0.75505 -0.74497 -0.67196 -0.65592 -0.63919 -0.63064 -0.59634 -0.56218 -0.55119 -0.54987 -0.53782 -0.51621 -0.50091 -0.48405 -0.47462 -0.46101 -0.45931 -0.45692 -0.44693 -0.43968 -0.43901 -0.43307 -0.41911 -0.41690 -0.40050 -0.39616 -0.39066 -0.38717 -0.37555 -0.35809 -0.34781 -0.33036 -0.32260 -0.31727 -0.30714 -0.28412 -0.27439 -0.26966 -0.24603 -0.23862 -0.07990 -0.04828 -0.02912 -0.01395 -0.01155 -0.00867 0.00159 0.01048 0.01808 0.01836 0.02552 0.02906 0.03269 0.03696 0.04281 0.04461 0.05297 0.05508 0.06239 0.06774 0.07031 0.07286 0.07516 0.07970 0.08711 0.08935 0.09644 0.09935 0.10117 0.10256 0.10989 0.11319 0.11875 0.12372 0.12509 0.12996 0.13159 0.13275 0.13470 0.13672 0.13994 0.14518 0.15260 0.15429 0.15537 0.16026 0.16266 0.16828 0.16974 0.17550 0.17853 0.18159 0.18566 0.18659 0.19085 0.19364 0.19512 0.19826 0.20221 0.20337 0.20385 0.20558 0.21093 0.21536 0.21984 0.22124 0.22501 0.22666 0.23270 0.23408 0.23625 0.24005 0.24083 0.24672 0.24782 0.25319 0.25515 0.25940 0.26273 0.26455 0.26733 0.27251 0.27448 0.27622 0.28192 0.28306 0.29033 0.29439 0.29667 0.30175 0.30457 0.30503 0.30978 0.31234 0.31917 0.32519 0.33112 0.33303 0.33814 0.33953 0.34385 0.34883 0.35015 0.35335 0.36075 0.36559 0.37015 0.37249 0.37518 0.37808 0.38471 0.38815 0.39663 0.39717 0.40404 0.40678 0.41349 0.42243 0.42712 0.43086 0.43353 0.43587 0.44114 0.44152 0.45145 0.45891 0.46061 0.46624 0.47132 0.47365 0.47640 0.48402 0.49144 0.49478 0.49727 0.50633 0.51063 0.51792 0.52107 0.53179 0.53313 0.53942 0.54003 0.54528 0.54932 0.55009 0.55431 0.55739 0.56029 0.56758 0.56886 0.57553 0.57774 0.58077 0.58241 0.58807 0.59186 0.59565 0.59892 0.60093 0.60284 0.61058 0.61392 0.61957 0.62391 0.62635 0.63089 0.63470 0.64367 0.64469 0.64758 0.64933 0.65556 0.65904 0.66491 0.67775 0.68265 0.68418 0.68839 0.69226 0.69823 0.69918 0.71510 0.71827 0.72605 0.73204 0.74032 0.74435 0.74879 0.76086 0.76458 0.76935 0.77373 0.77831 0.78237 0.78530 0.79600 0.79734 0.79879 0.80976 0.81513 0.82145 0.82745 0.83196 0.83769 0.84827 0.85435 0.86770 0.87015 0.87245 0.88477 0.88865 0.89728 0.89821 0.90993 0.93035 0.93368 0.93804 0.94148 0.94817 0.95214 0.96087 0.97015 0.98205 0.99459 1.00108 1.00282 1.01748 1.02497 1.03181 1.04761 1.05285 1.05974 1.07057 1.07239 1.08418 1.09256 1.09779 1.10491 1.11215 1.11554 1.12503 1.13392 1.13782 1.14486 1.14758 1.15232 1.16092 1.16378 1.17071 1.17636 1.18164 1.18801 1.19035 1.19618 1.19839 1.20459 1.20895 1.22002 1.22646 1.22675 1.23420 1.23831 1.24069 1.24373 1.24853 1.24977 1.25854 1.26123 1.26797 1.27393 1.27716 1.28168 1.28628 1.29491 1.29770 1.30696 1.31082 1.31615 1.31767 1.32280 1.32371 1.32725 1.33154 1.33530 1.34183 1.34418 1.35316 1.35729 1.36317 1.36828 1.37333 1.37965 1.39068 1.39610 1.39881 1.40192 1.40802 1.42291 1.42806 1.43529 1.43650 1.44613 1.44974 1.45900 1.47087 1.48020 1.48681 1.49080 1.49159 1.49942 1.50872 1.51535 1.52361 1.53006 1.53309 1.54366 1.54999 1.55540 1.55674 1.56674 1.57689 1.58236 1.59807 1.60702 1.61443 1.62446 1.62725 1.63837 1.64394 1.65399 1.65564 1.66097 1.67068 1.68877 1.69490 1.70141 1.70681 1.71347 1.72522 1.73868 1.74906 1.76199 1.77334 1.79248 1.79356 1.79815 1.82902 1.83743 1.83972 1.85440 1.85796 1.87444 1.88780 1.89588 1.91068 1.91942 1.93403 1.93909 1.94995 1.97323 1.98766 1.98983 1.99431 2.00193 2.01353 2.02525 2.03212 2.04722 2.05980 2.06291 2.06986 2.07715 2.08593 2.09191 2.10309 2.11001 2.12716 2.13894 2.14936 2.15272 2.15817 2.17783 2.19722 2.20924 2.21607 2.22289 2.22521 2.23582 2.24025 2.24464 2.25701 2.26591 2.28006 2.29384 2.29948 2.31673 2.33060 2.33613 2.36284 2.36956 2.37751 2.38446 2.39268 2.40662 2.41696 2.43106 2.45840 2.46486 2.48419 2.49479 2.50963 2.53777 2.54858 2.54988 2.55663 2.57140 2.57532 2.58150 2.58866 2.60858 2.61514 2.63093 2.64465 2.66115 2.68987 2.70994 2.72452 2.74832 2.75450 2.75734 2.76917 2.77130 2.78966 2.79754 2.80017 2.80945 2.81098 2.82769 2.83667 2.84425 2.85242 2.85521 2.86251 2.87654 2.87937 2.88449 2.88698 2.89082 2.89643 2.90508 2.91081 2.91651 2.93164 2.93796 2.94787 2.95350 2.95530 2.96169 2.96468 2.97053 2.97739 2.98950 3.01588 3.02982 3.04087 3.05208 3.06634 3.07024 3.08235 3.10030 3.11467 3.11719 3.13590 3.14434 3.15268 3.16765 3.17791 3.19014 3.19139 3.21306 3.21671 3.23129 3.23782 3.24557 3.26181 3.26317 3.26691 3.27297 3.28535 3.29164 3.30244 3.32629 3.33343 3.34094 3.35276 3.35809 3.37063 3.37222 3.39108 3.40147 3.41004 3.41140 3.42047 3.42984 3.43482 3.44609 3.45983 3.46971 3.49349 3.50524 3.51982 3.52638 3.53987 3.54792 3.55931 3.56878 3.57413 3.59378 3.61606 3.62835 3.63389 3.63958 3.65100 3.66724 3.67413 3.68221 3.69497 3.71296 3.73626 3.74326 3.75228 3.76807 3.77538 3.78122 3.80932 3.82237 3.83673 3.84829 3.86360 3.87348 3.88788 3.92755 3.93596 3.95040 3.96823 3.97104 3.99143 4.02068 4.06221 4.07610 4.08002 4.08815 4.12307 4.14435 4.17150 4.18823 4.20843 4.23489 4.24133 4.25276 4.25490 4.26055 4.26635 4.28259 4.28583 4.29316 4.29982 4.30628 4.32303 4.32560 4.33527 4.33804 4.35452 4.35587 4.37308 4.39310 4.40271 4.41154 4.42781 4.44913 4.46001 4.47459 4.48070 4.49780 4.51722 4.52846 4.54186 4.55625 4.56814 4.58631 4.60398 4.61104 4.62422 4.64824 4.67442 4.68412 4.69871 4.71009 4.73269 4.75276 4.76493 4.77820 4.81725 4.81938 4.85718 4.86667 4.91444 4.92927 5.00612 5.02949 5.05037 5.06829 5.08514 5.14869 5.19329 5.20723 5.21705 5.22269 5.24140 5.24484 5.26059 5.27817 5.28248 5.30497 5.31711 5.36291 5.38171 5.43568 5.48294 5.50317 5.51161 5.53849 5.62554 5.65467 5.66381 5.78135 5.80664 5.84131 5.85055 5.86263 5.89687 5.90863 5.92668 5.96769 6.00102 6.01673 6.06113 6.10993 6.13753 6.37518 6.42452 6.43921 6.49325 6.57344 6.62828 6.65892 6.73512 6.74524 6.76583 6.79437 6.84850 6.86099 6.87458 6.91160 7.08511 7.08732 7.09488 7.10298 7.11581 7.12055 7.15296 7.16835 7.17621 7.20830 7.22300 7.24791 7.26249 7.26537 7.26786 7.27576 7.29528 7.32616 7.33650 7.34436 7.36447 7.38934 7.39736 7.40529 7.41695 7.43631 7.44570 7.45668 7.47316 7.47766 7.49280 7.51892 7.53331 7.54261 7.56238 7.58697 7.59322 7.60660 7.62669 7.63809 7.64706 7.67552 7.69329 7.72036 7.77328 7.83008 7.84367 7.86078 7.86169 7.90517 7.91527 7.93000 7.94605 7.96201 7.98892 8.02539 8.05865 8.08849 8.12957 8.17235 8.19778 8.20798 8.26466 8.28803 8.33372 8.34547 8.36309 8.38314 8.39798 8.47727 8.49644 8.55434 8.68238 8.82288 8.89586 9.32896 9.39129 10.03035 10.09514 10.38225 10.49983 10.69549 11.16489 11.46600 14.45852 14.51926 14.65523 15.02262 15.13455 19.32802 19.34373 19.37939 19.47803 19.72704 24.03799 24.08693 24.49504 24.81746 24.98089 24.99439 25.05167 25.17192 25.25308 25.40188 25.41873 25.42187 25.63375 25.76376 25.82102 26.03358 26.23727 27.12538 27.31237 28.10977 28.43223 36.31020 50.31887 67.01937 216.03916 216.12576 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 H C C C C C C H H C H C C O C C C C C C H H H H F Cl Cl N 0.165212 -0.246865 0.262138 0.903377 0.218988 -0.166539 1.006017 0.168794 0.173856 -1.065615 0.170240 1.434105 -0.635533 -0.709982 0.931792 0.191597 -0.728544 -0.123487 0.021201 -0.101004 0.202974 0.170110 0.170137 0.168849 -0.579561 -0.565393 -0.315008 -1.121856 -0.00000 0.9931 2.0620 -0.6048 2.3672 -144.5574 -122.5085 -127.0403 6.8017 -5.7145 1.4541 -13.1886 8.8602 4.3284 6.8017 -5.7145 1.4541 -1.1130 13.8182 10.0019 16.9479 -3.9941 -56.0290 19.3511 -6.3899 -8.4154 13.5632 -7395.8892 -1712.0401 -752.4905 38.3861 -272.9814 72.6695 -20.7585 34.3519 -2.2915 -1549.0429 -1282.9367 -469.4255 72.8874 7.6629 3.3817 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON16 APULGAR 2024-10-30T00:00:00.000 0 Single Point quinoxyfen CONF3water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1726.9798161 RMSD=7.187e-09 Dipole=-0.3990271,0.8344465,0.1089562 Quadrupole=-9.9574349,5.8729611,4.0844738,-6.1239469,-2.3275966,-1.2869572 PG=C01 [X(C15H8Cl2F1N1O1)] 0 -3.1401125498 0.2444584102 2.4893186631 0 -0.0903199076 2.8085242534 -0.0315282844 0 -0.0406435493 1.5281720789 0.4544220155 0 1.1071656015 0.7145282049 0.2253136685 0 1.0004626753 3.3036523609 -0.7670507329 0 2.1560818807 1.3269145609 -0.5495788526 0 1.3289979369 -0.6222413526 0.6718371716 0 0.9651309417 4.3169109777 -1.1539668899 0 4.1049092686 1.0906466018 -1.4396366175 0 2.479074597 -1.3085277585 0.364028334 0 2.6217843934 -2.3219737806 0.7127798905 0 3.4736006385 -0.6778505366 -0.4050925807 0 3.3356149044 0.6060298138 -0.8540959345 0 -1.1037344273 1.083572058 1.21388328 0 -2.1753665014 0.4582601723 0.5851198749 0 -4.3540408784 -0.8223198434 -0.4774245632 0 -2.2258554445 0.2232880773 -0.7862338194 0 -3.2108543523 0.0536770325 1.4258540026 0 -4.3181070511 -0.5955390761 0.8897127934 0 -3.3360512032 -0.4285834932 -1.3259011338 0 -1.417982262 0.534978799 -1.4348786984 0 -0.9655458863 3.4190912917 0.147802599 0 -5.136906268 -0.9220537879 1.5185014631 0 -3.4036114794 -0.6267830268 -2.3882913691 0 -5.4410838843 -1.4622998638 -1.0067863132 0 0.166196496 -1.5008277271 1.6632068997 0 4.9316794978 -1.5866633985 -0.7809857268 0 2.0843753045 2.603282692 -1.0287447464