Gaussian 16 GINC-HAMILTON25 ALCAMI Optimization tolylfluanid CONF23 water EM64L-G16RevC.01 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 89 89 528 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C10H13Cl2FN2O2S2)] C1[X(C10H13Cl2FN2O2S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 334.15360319999985 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6484,-1.8495,.5174;2.5569,-.0513,-1.4823;-.0607,1.9898,.4792;1.3041,-.4627,1.209;1.4877,-2.195,-.7528;1.3087,2.4083,.28;-.7518,2.429,1.6763;-.0112,.2837,.4701;-.9607,2.409,-.8079;-1.2687,-.399,.3994;-1.5977,-1.075,-.7664;-2.1611,-.3786,1.4652;-3.7359,-1.6963,.1809;-.4395,2.0903,-2.132;-2.4188,2.4258,-.7158;-2.8215,-1.7178,-.8691;-3.384,-1.0177,1.3472;-5.0518,-2.4042,.076;2.1791,-1.1842,-.2016;-.906,-1.0889,-1.5979;-1.9088,.1303,2.3856;-.9351,2.7477,-2.8437;-.6385,1.0577,-2.4224;.6263,2.2861,-2.1946;-2.7805,3.2015,-1.389;-2.7508,2.6762,.286;-2.8612,1.4745,-1.0139;-3.0696,-2.2401,-1.7847;-4.0775,-.988,2.1787;-5.857,-1.8182,.5186;-5.313,-2.6133,-.9603;-5.0221,-3.3588,.6052; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6490645/Gau-3069266.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6490645/" 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 tolylfluanid CONF23 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 32 32 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 3 4 4 5 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 18 19 19 6 7 8 9 8 19 19 10 14 15 11 12 16 20 17 21 16 17 18 22 23 24 25 26 27 28 29 30 31 32 1.7659 1.7511 1.4457 1.4504 1.7068 1.6255 1.6832 1.8099 1.343 1.4326 1.4582 1.4612 1.3872 1.3902 1.3862 1.0817 1.3848 1.0815 1.3926 1.3944 1.4979 1.0882 1.0909 1.0855 1.0889 1.0846 1.0906 1.0829 1.0832 1.0898 1.089 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 6 6 7 7 8 8 3 3 4 3 3 14 8 8 11 10 10 16 10 10 17 16 16 17 9 9 9 22 22 23 9 9 9 25 25 26 11 11 13 12 12 13 13 13 13 30 30 31 1 1 1 2 2 4 3 3 3 3 3 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 9 8 9 9 19 4 10 10 14 15 15 11 12 12 16 20 20 17 21 21 17 18 18 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 13 29 29 30 31 32 31 32 32 2 4 5 4 5 5 118.5157 105.1396 109.9169 108.7189 108.1557 105.6431 102.2629 117.6184 116.8142 119.7542 117.6921 120.3697 114.6058 118.8045 121.2433 119.947 119.8423 120.0429 120.1097 119.6512 120.6344 119.7144 118.1921 121.1132 120.6835 107.4027 112.5458 111.3348 108.3368 107.4873 109.5396 107.4955 111.4851 112.1804 107.7459 108.5219 109.2573 121.1113 119.2482 119.6396 121.2488 119.1631 119.5881 111.5003 111.599 110.815 108.2065 107.0609 107.4534 111.2232 103.5971 108.172 114.6073 107.328 111.7806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 9 9 6 6 7 7 8 8 19 19 8 8 8 3 3 4 4 3 3 3 15 15 15 3 3 3 14 14 14 8 8 12 12 8 8 11 11 10 10 20 20 10 10 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 17 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 8 8 19 19 19 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 18 4 10 4 10 4 10 14 15 14 15 14 15 3 10 1 2 5 11 12 11 12 22 23 24 22 23 24 25 26 27 25 26 27 16 20 16 20 17 21 17 21 13 28 13 28 13 29 13 29 11 28 11 28 12 29 12 29 30 31 32 30 31 32 38.1753 -168.6949 -89.6943 63.4355 154.4222 -52.448 47.8495 -163.6585 178.6323 -32.8757 -65.1006 83.3914 -111.5584 96.1277 174.913 53.5528 -68.8441 109.9918 -69.173 -97.4783 83.3569 -158.6216 82.2284 -41.2023 51.1101 -68.0399 168.5294 148.9711 31.0979 -91.8064 -61.6244 -179.4976 57.5981 -178.571 0.6091 0.6049 179.785 178.156 -1.9237 -0.9993 178.9209 0.1501 179.8106 -179.0294 0.6311 0.6523 -179.3585 -179.2687 0.7206 -0.4943 179.8465 -179.2838 1.057 0.0907 -179.8986 178.8855 -1.1037 -140.0149 -18.8753 100.835 41.2258 162.3654 -77.9243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 547 A 528 A 850 547 2286.4491415061 32 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= 528 RedAO= T EigKep= 1.10D-06 NBF= 528 NBsUse= 527 1.00D-06 EigRej= 4.99D-07 NBFU= 527 Berny optimization. local minimum Step number 20 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00431 0.00598 0.00797 0.01099 0.01415 0.01593 0.01633 0.02083 0.02162 0.02187 0.02221 0.02232 0.02250 0.02252 0.02289 0.02315 0.02971 0.04497 0.07150 0.07280 0.07311 0.07326 0.07844 0.07863 0.11264 0.12014 0.15110 0.15441 0.15645 0.15927 0.15946 0.15999 0.16001 0.16001 0.16003 0.16010 0.16012 0.16033 0.16089 0.16300 0.16973 0.18895 0.20142 0.20747 0.21754 0.22149 0.22611 0.22878 0.23268 0.23876 0.24450 0.24872 0.25047 0.25985 0.26402 0.28001 0.28759 0.29712 0.32854 0.33179 0.34608 0.34712 0.34791 0.34847 0.34942 0.35006 0.35080 0.35384 0.35603 0.35615 0.35661 0.35777 0.35925 0.36208 0.37170 0.37309 0.40323 0.41276 0.43046 0.43160 0.46256 0.46511 0.47109 0.47741 0.48832 0.53136 0.56700 0.83083 0.97073 -1.45504915e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.39809 3.37682 2.75836 2.76797 3.28895 3.11397 3.21952 3.48576 2.57022 2.73558 2.78708 2.79365 2.63215 2.63562 2.63035 2.04531 2.62854 2.04597 2.64640 2.64846 2.84622 2.06006 2.06385 2.05448 2.06100 2.05322 2.06299 2.04963 2.04985 2.06456 2.06357 2.07028 2.07217 1.84115 1.90141 1.89585 1.88091 1.86222 1.76371 2.07044 2.03006 2.08749 2.03159 2.07947 1.99668 2.06997 2.11052 2.10263 2.08601 2.08974 2.10741 2.08470 2.09189 2.10650 2.06583 2.11127 2.10585 1.86550 1.95016 1.92508 1.90568 1.89340 1.92227 1.86449 1.92653 1.94659 1.89611 1.90942 1.91927 2.11310 2.08358 2.08647 2.11397 2.08334 2.08588 1.94170 1.94372 1.92710 1.89704 1.87382 1.87788 1.94495 1.83148 1.88365 2.00616 1.86174 1.93369 0.62438 -2.97325 -1.61478 1.07077 2.64501 -0.95262 0.87330 -2.90355 -3.13991 -0.63358 -1.10655 1.39978 -1.95881 1.65406 3.09635 0.95362 -1.15820 1.90835 -1.22175 -1.69396 1.45912 -2.80952 1.38989 -0.75449 0.93748 -1.14629 2.99251 2.63903 0.58056 -1.55851 -1.12576 3.09896 0.95989 -3.11999 0.01463 0.01017 -3.13839 3.11344 -0.01357 -0.01644 3.13973 0.00231 3.13539 -3.13224 0.00084 0.01042 -3.13052 3.13731 -0.00363 -0.00819 -3.14126 -3.12681 0.02331 0.00177 -3.14048 3.12046 -0.02178 -2.55268 -0.43338 1.65176 0.61241 2.73171 -1.46634 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -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 0.00003 0.00003 0.00003 0.00002 0.00004 0.00004 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00006 -0.00005 -0.00005 -0.00002 -0.00004 -0.00002 -0.00004 -0.00016 -0.00015 -0.00016 -0.00017 -0.00015 -0.00017 -0.00014 -0.00015 -0.00013 -0.00014 -0.00014 -0.00013 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 0.00016 0.00016 0.00016 0.00017 0.00018 0.00018 3.39807 3.37683 2.75835 2.76796 3.28894 3.11400 3.21954 3.48577 2.57023 2.73558 2.78707 2.79364 2.63214 2.63562 2.63034 2.04530 2.62854 2.04597 2.64641 2.64845 2.84622 2.06005 2.06385 2.05448 2.06100 2.05322 2.06299 2.04963 2.04985 2.06456 2.06357 2.07028 2.07216 1.84116 1.90141 1.89586 1.88090 1.86222 1.76371 2.07043 2.03009 2.08747 2.03158 2.07946 1.99670 2.06997 2.11053 2.10264 2.08601 2.08975 2.10741 2.08471 2.09189 2.10650 2.06583 2.11126 2.10586 1.86549 1.95017 1.92508 1.90567 1.89340 1.92228 1.86450 1.92653 1.94659 1.89610 1.90942 1.91925 2.11311 2.08358 2.08646 2.11397 2.08334 2.08588 1.94170 1.94372 1.92710 1.89705 1.87382 1.87789 1.94495 1.83148 1.88365 2.00615 1.86174 1.93369 0.62441 -2.97322 -1.61475 1.07080 2.64505 -0.95258 0.87330 -2.90354 -3.13993 -0.63358 -1.10657 1.39978 -1.95880 1.65407 3.09630 0.95358 -1.15825 1.90834 -1.22179 -1.69398 1.45908 -2.80968 1.38975 -0.75465 0.93731 -1.14645 2.99234 2.63889 0.58042 -1.55864 -1.12589 3.09882 0.95976 -3.11999 0.01460 0.01018 -3.13841 3.11346 -0.01355 -0.01645 3.13973 0.00230 3.13538 -3.13223 0.00086 0.01042 -3.13052 3.13730 -0.00364 -0.00818 -3.14125 -3.12679 0.02333 0.00177 -3.14048 3.12044 -0.02181 -2.55252 -0.43323 1.65192 0.61259 2.73188 -1.46615 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000362 0.000086 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.810246e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 3 4 4 5 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 18 19 19 6 7 8 9 8 19 19 10 14 15 11 12 16 20 17 21 16 17 18 22 23 24 25 26 27 28 29 30 31 32 1.7982 1.7869 1.4597 1.4647 1.7404 1.6478 1.7037 1.8446 1.3601 1.4476 1.4749 1.4783 1.3929 1.3947 1.3919 1.0823 1.391 1.0827 1.4004 1.4015 1.5062 1.0901 1.0921 1.0872 1.0906 1.0865 1.0917 1.0846 1.0847 1.0925 1.092 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 6 6 7 7 8 8 3 3 4 3 3 14 8 8 11 10 10 16 10 10 17 16 16 17 9 9 9 22 22 23 9 9 9 25 25 26 11 11 13 12 12 13 13 13 13 30 30 31 1 1 1 2 2 4 3 3 3 3 3 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 9 8 9 9 19 4 10 10 14 15 15 11 12 12 16 20 20 17 21 21 17 18 18 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 13 29 29 30 31 32 31 32 32 2 4 5 4 5 5 118.7265 105.4903 108.9426 108.6241 107.7684 106.6973 101.0532 118.6274 116.3137 119.6046 116.4015 119.1449 114.4012 118.6006 120.9241 120.472 119.5198 119.733 120.7459 119.4448 119.8566 120.6933 118.3635 120.9666 120.6566 106.8854 111.736 110.2989 109.1874 108.4835 110.1381 106.8272 110.3822 111.5313 108.6388 109.4015 109.9659 121.0718 119.3805 119.5459 121.1216 119.3663 119.512 111.2514 111.3672 110.415 108.6926 107.362 107.5948 111.4376 104.9359 107.925 114.9443 106.6697 110.7923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 9 9 6 6 7 7 8 8 19 19 8 8 8 3 3 4 4 3 3 3 15 15 15 3 3 3 14 14 14 8 8 12 12 8 8 11 11 10 10 20 20 10 10 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 8 8 19 19 19 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 4 10 4 10 4 10 14 15 14 15 14 15 3 10 1 2 5 11 12 11 12 22 23 24 22 23 24 25 26 27 25 26 27 16 20 16 20 17 21 17 21 13 28 13 28 13 29 13 29 11 28 11 28 12 29 12 29 30 31 32 30 31 35.7743 -170.3546 -92.5203 61.3508 151.548 -54.5809 50.0367 -166.3612 -179.9036 -36.3015 -63.4008 80.2014 -112.2318 94.7707 177.4078 54.6386 -66.3599 109.3407 -70.0011 -97.0568 83.6015 -160.9735 79.635 -43.2288 53.7136 -65.6778 171.4583 151.2053 33.2639 -89.296 -64.5011 177.5576 54.9976 -178.7621 0.8385 0.5827 -179.8167 178.3872 -0.7776 -0.9422 179.893 0.1323 179.6447 -179.4642 0.0482 0.5968 -179.3657 179.7545 -0.208 -0.4693 -179.9809 -179.1531 1.3353 0.1013 -179.9362 178.7893 -1.2482 -146.2578 -24.831 94.6387 35.0886 156.5154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0446729433 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.15360319999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6484,-1.8495,.5174;2.5569,-.0513,-1.4823;-.0607,1.9898,.4792;1.3041,-.4628,1.209;1.4877,-2.195,-.7528;1.3087,2.4083,.28;-.7518,2.429,1.6763;-.0112,.2837,.4701;-.9607,2.409,-.8079;-1.2687,-.399,.3994;-1.5977,-1.075,-.7664;-2.1611,-.3786,1.4652;-3.7359,-1.6963,.1809;-.4396,2.0903,-2.132;-2.4188,2.4258,-.7158;-2.8215,-1.7178,-.8691;-3.384,-1.0178,1.3472;-5.0518,-2.4042,.076;2.1791,-1.1842,-.2016;-.906,-1.0889,-1.5979;-1.9088,.1303,2.3856;-.9351,2.7477,-2.8437;-.6385,1.0577,-2.4224;.6263,2.2861,-2.1946;-2.7805,3.2015,-1.389;-2.7508,2.6762,.286;-2.8612,1.4745,-1.0139;-3.0696,-2.2401,-1.7847;-4.0775,-.988,2.1787;-5.857,-1.8182,.5186;-5.313,-2.6133,-.9603;-5.0221,-3.3588,.6052; 0.000000 2.902368 0.000000 5.338445 3.855546 0.000000 2.810170 2.996988 2.900047 0.000000 2.530056 2.504194 4.629068 2.623610 0.000000 4.864125 3.273101 1.445731 3.017652 4.721192 0.000000 6.245827 5.203461 1.450375 3.578737 5.683130 2.489137 0.000000 4.236190 3.243332 1.706849 1.683213 3.144261 2.508471 2.570189 0.000000 6.413684 4.345298 1.625524 4.176651 5.214928 2.516664 2.493028 2.655547 0.000000 5.127948 4.277515 2.678003 2.697947 3.485920 3.812890 3.145632 1.432586 3.072013 0.000000 5.456107 4.338325 3.647821 3.563349 3.282452 4.655679 4.354347 2.427297 3.542018 1.387226 0.000000 6.067290 5.572671 3.315607 3.475690 4.640385 4.605586 3.148571 2.459875 3.791961 1.390216 2.404693 0.000000 7.393556 6.713580 5.213754 5.289661 5.329858 6.504291 5.306524 4.228165 5.053037 2.796056 2.419829 2.421921 0.000000 6.265206 3.739967 2.640447 4.552017 4.897024 2.995850 3.836060 3.196604 1.458245 3.645820 3.636640 4.690340 5.527552 0.000000 7.523962 5.610833 2.679349 5.090064 6.050999 3.858300 2.915681 3.433886 1.461150 3.247378 3.596119 3.561982 4.419260 2.456783 0.000000 6.618073 5.663979 4.815211 4.786893 4.337133 5.950127 5.287632 3.700970 4.527404 2.399940 1.386192 2.771039 1.392555 4.665883 4.165927 0.000000 7.129806 6.650858 4.565380 4.722828 5.434100 5.907454 4.349350 3.720010 4.717980 2.399044 2.767907 1.384850 1.394416 5.516717 4.128555 2.391303 0.000000 8.728989 8.115228 6.661884 6.741685 6.595155 7.978593 6.664158 5.726038 6.378535 4.293869 3.795710 3.793281 1.497888 6.807991 5.557693 2.517651 2.513912 0.000000 1.765891 1.751146 3.943910 1.809945 1.342975 3.727712 5.017165 2.720893 4.810137 3.586811 3.820327 4.718531 5.949451 4.615881 5.868338 5.073079 5.777015 7.338322 0.000000 5.078898 3.616858 3.808803 3.627018 2.769050 4.545509 4.808297 2.638391 3.586450 2.144025 1.081662 3.385626 3.397306 3.257317 3.926778 2.143801 3.849521 4.660441 3.387689 0.000000 6.188093 5.910705 3.241544 3.472618 5.176259 4.469405 2.669435 2.700684 4.036070 2.152853 3.388910 1.081548 3.396362 5.138974 3.892014 3.852485 2.138314 4.651468 5.013247 4.284898 0.000000 7.310263 4.677824 3.518642 5.634333 5.888340 3.861020 4.534957 4.231581 2.063978 4.531052 4.400771 5.462929 6.061466 1.088244 2.614027 5.234315 6.143177 7.212034 5.669132 4.033861 5.928275 0.000000 5.955811 3.510596 3.101901 4.390063 4.229515 3.594223 4.323492 3.059265 2.129920 3.237549 2.865441 4.415310 4.894471 1.090937 2.820234 3.857709 5.104392 6.140378 4.230490 2.315013 5.058722 1.766752 0.000000 5.795797 3.114165 2.776478 4.427206 4.785567 2.569801 4.111354 3.393627 2.111083 4.186844 4.275858 5.316458 6.366458 1.085529 3.388125 5.447577 6.288243 7.706876 4.292604 3.754303 5.661498 1.752885 1.777829 0.000000 8.395122 6.251211 3.515077 6.071297 6.909826 4.487344 3.756118 4.431600 2.068197 4.295037 4.480543 4.620335 5.231231 2.695737 1.088946 4.946924 5.064872 6.223282 6.726247 4.686704 4.943640 2.393267 3.201901 3.618497 0.000000 7.841260 6.223966 2.783005 5.210320 6.540149 4.068327 2.447478 3.641918 2.114782 3.415580 4.063105 3.327232 4.483339 3.395831 1.084637 4.543900 3.895202 5.581192 6.280489 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17.35148 17.36899 17.44142 17.45287 17.47806 17.59152 23.39428 23.66223 23.95012 23.95910 23.96574 23.97833 24.00798 24.08776 24.12585 24.21311 25.89841 25.91554 25.96140 26.12102 26.47211 26.68638 35.46285 35.51643 49.87810 49.92116 66.75825 189.23559 189.34455 215.73091 215.83323 1-A. 6.9584 -2.6923 5.4351 9.2308 -126.7198 -147.6071 -135.2945 0.8794 2.7054 13.4152 9.8207 -11.0667 1.2460 0.8794 2.7054 13.4152 42.6351 -11.9291 27.9535 25.0224 -31.6668 -0.4052 -1.2096 -3.5937 42.7751 -1.8947 -4657.5859 -2614.5270 -1054.3991 -23.8809 -17.6305 82.1187 77.5191 -6.6842 36.1213 -1167.9914 -967.1700 -600.7625 29.0511 36.9941 -5.7174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.15360319999985 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4.525300 3.450353 3.654500 3.777563 4.219434 1.768460 0.000000 7.437597 5.552006 3.202692 5.095893 5.527586 4.459535 3.557811 3.401161 2.135853 2.822421 2.788843 3.239526 3.539887 2.731680 1.091686 3.163781 3.558833 4.646276 5.671669 3.166933 3.852131 2.954504 2.622530 3.759009 1.781090 1.783909 0.000000 7.080879 6.048941 5.694951 5.620168 4.580472 6.779216 6.257244 4.584551 5.261310 3.386332 2.143637 3.870635 2.153041 5.158368 4.797364 1.084619 3.391778 2.732599 5.561774 2.477408 4.953278 5.590136 4.229859 5.955543 5.427557 5.272597 3.741757 0.000000 7.997308 7.687721 5.318147 5.525946 6.357684 6.688133 4.798189 4.612405 5.602872 3.386660 3.869650 2.142722 2.153752 6.540433 4.858153 3.391486 1.084736 2.726707 6.714742 4.951921 2.475598 7.131806 6.187682 7.298582 5.738722 4.374166 4.329774 4.291536 0.000000 9.496998 8.874833 6.984363 7.337565 7.386422 8.390415 6.734116 6.239174 6.741812 4.815254 4.545282 4.071820 2.157536 7.361475 5.698337 3.375033 2.707171 1.092519 8.088283 5.483464 4.778524 7.705139 6.813803 8.295347 6.300893 5.501937 4.857688 3.689000 2.521748 0.000000 9.137299 8.328577 7.143190 7.339494 6.775456 8.450220 7.252898 6.234979 6.696066 4.818371 4.050657 4.569609 2.158573 6.958802 5.771039 2.673583 3.404983 1.091994 7.684369 4.746124 5.517526 7.245772 6.219821 7.892982 6.298993 5.908482 4.746919 2.455406 3.735334 1.775037 0.000000 8.752451 8.517718 7.345794 7.006222 6.632636 8.632735 7.309877 6.217273 7.291086 4.791993 4.321102 4.262971 2.149386 7.713564 6.522650 3.082490 3.004121 1.095545 7.525249 5.164422 5.077815 8.202282 6.983515 8.539727 7.251908 6.473183 5.588769 3.219083 3.082627 1.762994 1.765200 0.000000 C10H13Cl2FN2O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.15360319999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7985,-1.9195,-.5209;-2.7784,.1234,1.3662;.0263,2.0019,-.6412;-1.393,-.5159,-1.2886;-1.6291,-2.077,.8423;-1.3501,2.4865,-.6045;.861,2.3397,-1.7966;-.0876,.2691,-.5255;.8109,2.5164,.7135;1.156,-.4437,-.3231;1.3901,-1.0379,.9147;2.109,-.5249,-1.3382;3.5691,-1.7883,.1403;.1321,2.2671,1.9989;2.2849,2.4197,.7723;2.5905,-1.7059,1.1387;3.3077,-1.1888,-1.0992;4.8593,-2.5278,.3789;-2.3385,-1.1302,.1713;.641,-.9701,1.693;1.9159,-.0608,-2.2971;.5798,2.9412,2.7294;.2652,1.2359,2.3333;-.9266,2.5006,1.9179;2.6278,3.2204,1.4286;2.7137,2.5717,-.2143;2.6076,1.4576,1.1749;2.7729,-2.1628,2.1054;4.0523,-1.2422,-1.8863;5.6903,-2.055,-.1498;5.1014,-2.5725,1.4428;4.7827,-3.5577,.0131; 0.3602382 0.2180382 0.1708244 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= 543 543 543 543 543 MxSgAt= 32 MxSgA2= 32. 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= 528 RedAO= T EigKep= 1.19D-06 NBF= 528 NBsUse= 527 1.00D-06 EigRej= 5.28D-07 NBFU= 527 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= 543 543 543 543 543 MxSgAt= 32 MxSgA2= 32. 1 2.73763412e+00 -1.05922979e+00 2.13833420e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 17 16 16 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014115278 -0.007925943 0.006301456 0.002474212 0.010163887 -0.014078086 -0.002452576 -0.001779771 -0.003174633 0.001469166 -0.002491202 0.017226295 -0.009631654 -0.011744589 -0.006563206 0.014354752 0.007229848 -0.003492308 -0.008530872 0.005930935 0.013267967 0.001052818 -0.002397349 -0.002886723 -0.000728966 0.005884796 -0.001892468 -0.005217266 -0.002662394 -0.000701572 0.003063399 0.000175916 -0.005035537 0.000509636 0.001120802 0.005326578 -0.002209814 -0.001048780 -0.000273377 0.003493598 -0.001290533 -0.009024700 -0.010042964 0.000715354 0.000307360 -0.000269070 -0.002386857 -0.004202228 -0.002563042 0.000550422 0.004014352 -0.003404032 -0.001250796 -0.000890544 0.001432988 0.003970828 0.002746890 0.001339934 0.000184563 0.000065311 0.001453958 0.001521642 -0.000161099 -0.001095057 0.001302074 -0.000593857 -0.000525273 -0.001611103 0.001132071 0.001731982 0.000058709 0.001692951 0.000211705 0.001461101 -0.001195949 0.001205227 0.000015702 0.002008714 0.000858219 -0.002052878 -0.000315009 -0.000423146 -0.000523796 -0.001033615 -0.000829899 -0.000194933 0.000865113 -0.001224294 0.001420465 0.001248423 -0.000102414 -0.000344554 -0.002066583 0.000483465 -0.002001564 0.001378013 0.017226295 0.004848039 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2465.72268854258 -2465.72268929470 -0.000000752118 -2465.72268928931 0.000000005390 -2465.72268930468 -0.000000015373 -2465.72268930469 -0.000000000015 -2465.72268930495 -0.000000000256 -2465.72268930485 0.000000000097 -2465.72268930485 0.000000000003 -2465.72268930 8 2.459528147865e+03 -1.035927079555e+04 3.170010446441e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414968908 LenY= 1414669152 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) PT86614.400S 2024-09-19T13:41:52.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl S S F O O N N C C C C C C C C C C H H H H H H H H H H H H H 0.422748 0.283042 0.445988 0.346310 0.137107 -0.277093 -0.180893 0.253928 -0.168820 -0.431135 0.013896 -0.245772 0.542676 -0.374576 -0.478305 -0.735370 -0.393268 -0.521089 -1.003814 0.182490 0.180210 0.184004 0.195387 0.194038 0.187706 0.202842 0.200575 0.161347 0.163196 0.165074 0.159989 0.187584 -0.00000 -101.58855 -101.58179 -89.10328 -88.92035 -24.73314 -19.14454 -19.14351 -14.38982 -14.37158 -10.41252 -10.22517 -10.20290 -10.20243 -10.19297 -10.18524 -10.18457 -10.17886 -10.17867 -10.16167 -9.50313 -9.49673 -8.16257 -8.00350 -7.26822 -7.26194 -7.25763 -7.25735 -7.25104 -7.25091 -6.12527 -6.12492 -6.12442 -5.96874 -5.96421 -5.95548 -1.27956 -1.15547 -1.03848 -0.97513 -0.95538 -0.92378 -0.86731 -0.85965 -0.79281 -0.76733 -0.75910 -0.72842 -0.72167 -0.68853 -0.66085 -0.62531 -0.62060 -0.58542 -0.55985 -0.55495 -0.54399 -0.54007 -0.52909 -0.50696 -0.48991 -0.48306 -0.47008 -0.46384 -0.45786 -0.44163 -0.43218 -0.42940 -0.42146 -0.41876 -0.41710 -0.40698 -0.39244 -0.39071 -0.38842 -0.37229 -0.36953 -0.36501 -0.35997 -0.35839 -0.35097 -0.35060 -0.34440 -0.33494 -0.33221 -0.29724 -0.29323 -0.27001 -0.26571 -0.25433 -0.05287 -0.04750 -0.03209 -0.02552 -0.00426 0.00387 0.00531 0.01210 0.01920 0.02166 0.03228 0.03491 0.03945 0.04245 0.04704 0.05206 0.05675 0.05803 0.05933 0.06580 0.06899 0.07085 0.07510 0.07643 0.07842 0.08084 0.08569 0.08752 0.09174 0.09747 0.10006 0.10413 0.10573 0.10788 0.11368 0.11676 0.12154 0.12559 0.13001 0.13281 0.13791 0.14004 0.14431 0.14945 0.15065 0.15161 0.15661 0.15916 0.16192 0.16481 0.17333 0.17474 0.18220 0.18584 0.18731 0.19178 0.19326 0.20144 0.20425 0.20498 0.21008 0.21289 0.21608 0.22014 0.22070 0.22505 0.22978 0.23397 0.23621 0.23727 0.24384 0.24416 0.24615 0.25227 0.25946 0.26199 0.26267 0.26628 0.27178 0.27414 0.27533 0.28326 0.28797 0.29005 0.29458 0.29596 0.30237 0.30616 0.31275 0.31368 0.32299 0.32577 0.33109 0.33786 0.33793 0.34241 0.34797 0.35321 0.35731 0.35914 0.36089 0.37462 0.38190 0.38645 0.39185 0.39853 0.40273 0.40708 0.41689 0.42736 0.43224 0.44784 0.45022 0.45494 0.45823 0.46495 0.47554 0.48318 0.48716 0.49742 0.50468 0.50904 0.52016 0.52215 0.52656 0.54029 0.54616 0.55919 0.56028 0.56324 0.56737 0.58068 0.58335 0.58747 0.59728 0.60018 0.60490 0.61751 0.62305 0.63380 0.63759 0.64353 0.65189 0.65768 0.66415 0.67021 0.68264 0.68567 0.69800 0.69919 0.71645 0.72063 0.72559 0.73117 0.73348 0.73908 0.74196 0.74462 0.75267 0.76854 0.77161 0.78758 0.79877 0.80128 0.80850 0.81475 0.83387 0.83643 0.84120 0.85024 0.85247 0.86372 0.87348 0.88281 0.89491 0.90276 0.90373 0.90983 0.91459 0.91646 0.93095 0.93884 0.94427 0.96213 0.97042 0.97832 0.99145 0.99302 1.00654 1.00894 1.02046 1.03064 1.03301 1.03832 1.04934 1.06149 1.06372 1.06918 1.09214 1.10436 1.11275 1.11961 1.13117 1.14328 1.14816 1.16509 1.16807 1.17908 1.18747 1.19571 1.22268 1.23469 1.24204 1.27353 1.28197 1.30594 1.32687 1.35182 1.35914 1.36229 1.36847 1.37355 1.38863 1.39696 1.41727 1.43785 1.46048 1.46700 1.48194 1.48709 1.50321 1.52052 1.53016 1.53249 1.53737 1.54477 1.54859 1.55658 1.56427 1.57889 1.58517 1.58838 1.60352 1.60845 1.61609 1.62824 1.64141 1.65376 1.66258 1.67791 1.68352 1.69706 1.71369 1.72411 1.72797 1.74150 1.75509 1.76088 1.78088 1.78475 1.79223 1.80283 1.81690 1.82878 1.83309 1.84418 1.85091 1.86813 1.88771 1.90618 1.91923 1.92826 1.94154 1.96011 1.96328 1.97303 1.98489 2.00546 2.01396 2.03554 2.05081 2.05811 2.06879 2.09125 2.09782 2.10067 2.11269 2.13323 2.14751 2.15678 2.18017 2.19312 2.22094 2.25707 2.26620 2.27051 2.28028 2.29927 2.31451 2.33937 2.35594 2.38322 2.40042 2.42806 2.43093 2.43989 2.45577 2.45947 2.46613 2.47791 2.49905 2.53041 2.54215 2.55461 2.55794 2.56591 2.57450 2.58154 2.59222 2.59409 2.61281 2.61892 2.63674 2.64039 2.65726 2.67185 2.71312 2.73141 2.73244 2.74253 2.74670 2.75774 2.77711 2.78409 2.80007 2.81933 2.82235 2.83488 2.84160 2.85819 2.86148 2.87942 2.89324 2.89947 2.90654 2.91129 2.93871 2.94507 2.95277 2.96263 2.97040 2.97186 3.01348 3.02760 3.04035 3.06015 3.11228 3.11857 3.14709 3.19315 3.22306 3.37344 3.41061 3.45969 3.46543 3.51241 3.53454 3.60174 3.60438 3.63423 3.66946 3.75057 3.76790 3.78772 3.79022 3.79790 3.81372 3.82896 3.83832 3.87337 3.93996 3.95956 3.99160 4.02727 4.06801 4.10307 4.15563 4.17729 4.33192 4.44318 4.67494 4.67914 4.78782 4.84877 5.04644 5.05909 5.07888 5.10713 5.15329 5.31485 6.35783 6.40852 6.54992 8.01673 8.19902 9.72638 9.81181 17.34116 17.35821 17.42915 17.43565 17.46849 17.56279 23.37609 23.65224 23.93488 23.94674 23.95222 23.96379 23.99129 24.06380 24.10417 24.18842 25.88174 25.89706 25.94404 26.09993 26.45123 26.65372 35.44687 35.50265 49.87255 49.91543 66.75885 189.21006 189.31452 215.72089 215.81765 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl S S F O O N N C C C C C C C C C C H H H H H H H H H H H H H 0.443102 0.247967 0.445944 0.344641 0.129133 -0.286387 -0.192402 0.299606 -0.155860 -0.525851 0.042069 -0.237676 0.559271 -0.386918 -0.473630 -0.723391 -0.408744 -0.537962 -0.974503 0.185507 0.183353 0.186172 0.200382 0.193546 0.190754 0.203811 0.203713 0.163427 0.165139 0.164133 0.162106 0.189549 -0.00000 2.65327531e+00 -1.18183149e+00 2.19723829e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7440 -3.0039 5.5848 9.2571 -127.4850 -148.9722 -134.9867 0.0065 3.2204 14.2002 9.6630 -11.8242 2.1613 0.0065 3.2204 14.2002 43.9600 -18.4773 27.8702 23.9432 -33.9588 1.3012 -0.9816 -2.8998 45.7152 -1.7691 -4676.4469 -2727.2245 -1077.7116 -27.8708 -16.8495 76.4295 84.3443 -4.3902 38.4625 -1183.2431 -972.9725 -619.9469 33.6120 40.4705 -6.0408 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2465.7226893 6.341E-9 4.345E-6 7.434886,-10.1637226,2.7288367,-0.8623186,1.881062,-9.7793917 C01 [X(C10H13Cl2F1N2O2S2)] -2.8103617 -1.2649404 -1.9406815 -0.000000269 0.000011359 -0.000001977 0.000000599 0.000007015 0.000002052 0.000001149 -0.000010202 0.000007337 0.000004519 0.000000074 0.000003439 0.000002741 0.000004388 -0.000000114 -0.000001928 0.000006037 0.000001824 -0.000005382 0.000003033 -0.000000744 -0.000006602 0.000012616 -0.000005471 -0.000012867 0.000001423 -0.000010749 -0.000003172 -0.000003637 -0.000000214 0.000005130 0.000001193 0.000002181 0.000001467 -0.000003250 -0.000000056 0.000004135 -0.000000199 0.000002110 0.000001043 0.000002359 0.000003686 -0.000000921 0.000002137 0.000001829 0.000004962 -0.000000753 0.000000202 0.000000609 -0.000006006 -0.000003768 0.000002232 -0.000007988 -0.000002600 0.000006092 0.000005557 0.000002439 0.000001041 0.000001493 -0.000000316 -0.000000375 -0.000001311 -0.000001452 -0.000005840 0.000000706 0.000001529 -0.000001403 0.000002572 0.000000474 -0.000005539 0.000005317 0.000001495 -0.000005571 -0.000001948 0.000002030 -0.000004354 -0.000004123 -0.000000018 -0.000002055 -0.000000973 0.000000310 0.000003570 -0.000001821 -0.000000539 0.000001482 -0.000005178 -0.000001195 0.000004228 -0.000008302 -0.000001740 0.000005347 -0.000006156 -0.000000332 0.000005933 -0.000005435 -0.000001652 334.15360319999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6441,-1.9709,.4163;2.5447,-.0366,-1.5396;-.0896,2.0383,.505;1.3199,-.4627,1.2343;1.3895,-2.1692,-.7946;1.2907,2.4868,.3491;-.8421,2.4727,1.6842;-.0164,.2994,.502;-.9491,2.4783,-.8302;-1.2838,-.3961,.4272;-1.6078,-1.0669,-.7497;-2.1714,-.3863,1.503;-3.7468,-1.712,.209;-.3587,2.127,-2.1353;-2.4254,2.4125,-.7901;-2.8327,-1.7202,-.8518;-3.3953,-1.0365,1.3856;-5.0636,-2.4355,.103;2.1582,-1.1962,-.236;-.9089,-1.0693,-1.5761;-1.9086,.1368,2.4138;-.8392,2.7606,-2.8811;-.5326,1.079,-2.389;.7073,2.3405,-2.1369;-2.7942,3.1749,-1.4773;-2.7874,2.6408,.2085;-2.7915,1.4333,-1.1046;-3.0851,-2.2369,-1.7715;-4.089,-1.0192,2.2194;-5.8499,-1.9088,.6487;-5.374,-2.5462,-.9381;-4.9835,-3.4399,.5332; Gaussian 16 GINC-HAMILTON25 ALCAMI Optimization tolylfluanid CONF23 water EM64L-G16RevC.01 90 C1[X(C10H13Cl2FN2O2S2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.15360319999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6441,-1.9709,.4163;2.5447,-.0366,-1.5396;-.0896,2.0383,.505;1.3199,-.4627,1.2343;1.3895,-2.1692,-.7946;1.2907,2.4868,.3491;-.8421,2.4727,1.6842;-.0164,.2994,.502;-.9491,2.4783,-.8302;-1.2838,-.3961,.4272;-1.6078,-1.0669,-.7497;-2.1714,-.3863,1.503;-3.7468,-1.712,.209;-.3587,2.127,-2.1353;-2.4254,2.4125,-.7901;-2.8327,-1.7202,-.8518;-3.3953,-1.0365,1.3856;-5.0636,-2.4355,.103;2.1582,-1.1962,-.236;-.9089,-1.0693,-1.5761;-1.9086,.1368,2.4138;-.8392,2.7606,-2.8811;-.5326,1.079,-2.389;.7073,2.3405,-2.1369;-2.7942,3.1749,-1.4773;-2.7874,2.6408,.2085;-2.7915,1.4333,-1.1046;-3.0851,-2.2369,-1.7715;-4.089,-1.0192,2.2194;-5.8499,-1.9088,.6487;-5.374,-2.5462,-.9381;-4.9835,-3.4399,.5332; Optimization tolylfluanid CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 32 32 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 13.6000000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 3 4 4 5 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 18 19 19 6 7 8 9 8 19 19 10 14 15 11 12 16 20 17 21 16 17 18 22 23 24 25 26 27 28 29 30 31 32 1.7982 1.7869 1.4597 1.4647 1.7404 1.6478 1.7037 1.8446 1.3601 1.4476 1.4749 1.4783 1.3929 1.3947 1.3919 1.0823 1.391 1.0827 1.4004 1.4015 1.5062 1.0901 1.0921 1.0872 1.0906 1.0865 1.0917 1.0846 1.0847 1.0925 1.092 1.0955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 6 6 7 7 8 8 3 3 4 3 3 14 8 8 11 10 10 16 10 10 17 16 16 17 9 9 9 22 22 23 9 9 9 25 25 26 11 11 13 12 12 13 13 13 13 30 30 31 1 1 1 2 2 4 3 3 3 3 3 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 9 8 9 9 19 4 10 10 14 15 15 11 12 12 16 20 20 17 21 21 17 18 18 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 13 29 29 30 31 32 31 32 32 2 4 5 4 5 5 118.7265 105.4903 108.9426 108.6241 107.7684 106.6973 101.0532 118.6274 116.3137 119.6046 116.4015 119.1449 114.4012 118.6006 120.9241 120.472 119.5198 119.733 120.7459 119.4448 119.8566 120.6933 118.3635 120.9666 120.6566 106.8854 111.736 110.2989 109.1874 108.4835 110.1381 106.8272 110.3822 111.5313 108.6388 109.4015 109.9659 121.0718 119.3805 119.5459 121.1216 119.3663 119.512 111.2514 111.3672 110.415 108.6926 107.362 107.5948 111.4376 104.9359 107.925 114.9443 106.6697 110.7923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 9 9 6 6 7 7 8 8 19 19 8 8 8 3 3 4 4 3 3 3 15 15 15 3 3 3 14 14 14 8 8 12 12 8 8 11 11 10 10 20 20 10 10 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 17 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 8 8 19 19 19 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 18 4 10 4 10 4 10 14 15 14 15 14 15 3 10 1 2 5 11 12 11 12 22 23 24 22 23 24 25 26 27 25 26 27 16 20 16 20 17 21 17 21 13 28 13 28 13 29 13 29 11 28 11 28 12 29 12 29 30 31 32 30 31 32 35.7743 -170.3546 -92.5203 61.3508 151.548 -54.5809 50.0367 -166.3612 -179.9036 -36.3015 -63.4008 80.2014 -112.2318 94.7707 177.4078 54.6386 -66.3599 109.3407 -70.0011 -97.0568 83.6015 -160.9735 79.635 -43.2288 53.7136 -65.6778 171.4583 151.2053 33.2639 -89.296 -64.5011 177.5576 54.9976 -178.7621 0.8385 0.5827 -179.8167 178.3872 -0.7776 -0.9422 179.893 0.1323 179.6447 -179.4642 0.0482 0.5968 -179.3657 179.7545 -0.208 -0.4693 -179.9809 -179.1531 1.3353 0.1013 -179.9362 178.7893 -1.2482 -146.2578 -24.831 94.6387 35.0886 156.5154 -84.0149 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00244 0.00325 0.00529 0.00735 0.00790 0.01255 0.01456 0.01610 0.01741 0.01799 0.02054 0.02127 0.02267 0.02506 0.02717 0.02882 0.02928 0.04567 0.05510 0.05740 0.05970 0.06023 0.06108 0.06127 0.09626 0.10885 0.11221 0.11421 0.11519 0.11831 0.12063 0.12150 0.12404 0.12589 0.13011 0.13183 0.13756 0.14338 0.14683 0.16063 0.16865 0.16985 0.17176 0.17879 0.17940 0.18146 0.18989 0.19279 0.19405 0.19822 0.19926 0.20656 0.21139 0.22195 0.23190 0.23812 0.25261 0.25990 0.27171 0.30187 0.30959 0.31208 0.31444 0.32878 0.33352 0.33624 0.33710 0.33810 0.34098 0.34172 0.34520 0.35219 0.35425 0.35448 0.35681 0.35698 0.36098 0.36266 0.36538 0.37306 0.41031 0.42656 0.46052 0.46241 0.47718 0.50517 0.52549 0.55242 0.57993 Angle between quadratic step and forces= 75.02 degrees. 1 2 0.00015792 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.39809 3.37682 2.75836 2.76797 3.28895 3.11397 3.21952 3.48576 2.57022 2.73558 2.78708 2.79365 2.63215 2.63562 2.63035 2.04531 2.62854 2.04597 2.64640 2.64846 2.84622 2.06006 2.06385 2.05448 2.06100 2.05322 2.06299 2.04963 2.04985 2.06456 2.06357 2.07028 2.07217 1.84115 1.90141 1.89585 1.88091 1.86222 1.76371 2.07044 2.03006 2.08749 2.03159 2.07947 1.99668 2.06997 2.11052 2.10263 2.08601 2.08974 2.10741 2.08470 2.09189 2.10650 2.06583 2.11127 2.10585 1.86550 1.95016 1.92508 1.90568 1.89340 1.92227 1.86449 1.92653 1.94659 1.89611 1.90942 1.91927 2.11310 2.08358 2.08647 2.11397 2.08334 2.08588 1.94170 1.94372 1.92710 1.89704 1.87382 1.87788 1.94495 1.83148 1.88365 2.00616 1.86174 1.93369 0.62438 -2.97325 -1.61478 1.07077 2.64501 -0.95262 0.87330 -2.90355 -3.13991 -0.63358 -1.10655 1.39978 -1.95881 1.65406 3.09635 0.95362 -1.15820 1.90835 -1.22175 -1.69396 1.45912 -2.80952 1.38989 -0.75449 0.93748 -1.14629 2.99251 2.63903 0.58056 -1.55851 -1.12576 3.09896 0.95989 -3.11999 0.01463 0.01017 -3.13839 3.11344 -0.01357 -0.01644 3.13973 0.00231 3.13539 -3.13224 0.00084 0.01042 -3.13052 3.13731 -0.00363 -0.00819 -3.14126 -3.12681 0.02331 0.00177 -3.14048 3.12046 -0.02178 -2.55268 -0.43338 1.65176 0.61241 2.73171 -1.46634 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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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-0.00003 -0.00001 0.00004 -0.00001 -0.00001 -0.00000 -0.00005 -0.00006 -0.00010 -0.00012 -0.00032 -0.00029 -0.00032 -0.00034 -0.00031 -0.00034 -0.00038 -0.00040 -0.00036 -0.00036 -0.00038 -0.00034 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00000 -0.00001 -0.00002 0.00011 0.00011 0.00012 0.00012 0.00013 0.00013 -0.00003 -0.00000 0.00000 0.00000 -0.00006 0.00004 0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -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 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00003 -0.00003 0.00004 -0.00002 -0.00005 -0.00002 -0.00008 -0.00004 -0.00006 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 -0.00000 -0.00005 -0.00006 -0.00010 -0.00012 -0.00032 -0.00029 -0.00032 -0.00034 -0.00031 -0.00034 -0.00038 -0.00040 -0.00036 -0.00036 -0.00038 -0.00034 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00000 -0.00001 -0.00002 0.00011 0.00011 0.00012 0.00012 0.00013 0.00013 3.39805 3.37681 2.75836 2.76797 3.28890 3.11400 3.21957 3.48575 2.57023 2.73558 2.78707 2.79363 2.63213 2.63562 2.63034 2.04530 2.62854 2.04597 2.64640 2.64845 2.84622 2.06006 2.06385 2.05448 2.06100 2.05321 2.06299 2.04963 2.04985 2.06456 2.06357 2.07028 2.07216 1.84117 1.90140 1.89587 1.88090 1.86221 1.76368 2.07043 2.03008 2.08746 2.03158 2.07946 1.99671 2.06996 2.11053 2.10264 2.08601 2.08975 2.10741 2.08470 2.09189 2.10650 2.06584 2.11126 2.10586 1.86548 1.95018 1.92508 1.90566 1.89341 1.92229 1.86452 1.92654 1.94657 1.89610 1.90942 1.91924 2.11310 2.08359 2.08646 2.11397 2.08334 2.08588 1.94170 1.94372 1.92710 1.89705 1.87382 1.87789 1.94495 1.83149 1.88365 2.00615 1.86174 1.93368 0.62442 -2.97327 -1.61475 1.07074 2.64505 -0.95264 0.87325 -2.90357 -3.13999 -0.63362 -1.10662 1.39975 -1.95883 1.65410 3.09634 0.95361 -1.15820 1.90831 -1.22181 -1.69406 1.45900 -2.80984 1.38961 -0.75480 0.93714 -1.14660 2.99217 2.63865 0.58017 -1.55887 -1.12611 3.09859 0.95955 -3.11999 0.01462 0.01018 -3.13839 3.11346 -0.01354 -0.01644 3.13974 0.00229 3.13538 -3.13225 0.00084 0.01041 -3.13053 3.13729 -0.00364 -0.00818 -3.14125 -3.12678 0.02333 0.00177 -3.14048 3.12045 -0.02180 -2.55257 -0.43327 1.65187 0.61254 2.73184 -1.46620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000810 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.310667e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 3 4 4 5 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 18 19 19 6 7 8 9 8 19 19 10 14 15 11 12 16 20 17 21 16 17 18 22 23 24 25 26 27 28 29 30 31 32 1.7982 1.7869 1.4597 1.4647 1.7404 1.6478 1.7037 1.8446 1.3601 1.4476 1.4749 1.4783 1.3929 1.3947 1.3919 1.0823 1.391 1.0827 1.4004 1.4015 1.5062 1.0901 1.0921 1.0872 1.0906 1.0865 1.0917 1.0846 1.0847 1.0925 1.092 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 6 6 7 7 8 8 3 3 4 3 3 14 8 8 11 10 10 16 10 10 17 16 16 17 9 9 9 22 22 23 9 9 9 25 25 26 11 11 13 12 12 13 13 13 13 30 30 31 1 1 1 2 2 4 3 3 3 3 3 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 9 8 9 9 19 4 10 10 14 15 15 11 12 12 16 20 20 17 21 21 17 18 18 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 13 29 29 30 31 32 31 32 32 2 4 5 4 5 5 118.7265 105.4903 108.9426 108.6241 107.7684 106.6973 101.0532 118.6274 116.3137 119.6046 116.4015 119.1449 114.4012 118.6006 120.9241 120.472 119.5198 119.733 120.7459 119.4448 119.8566 120.6933 118.3635 120.9666 120.6566 106.8854 111.736 110.2989 109.1874 108.4835 110.1381 106.8272 110.3822 111.5313 108.6388 109.4015 109.9659 121.0718 119.3805 119.5459 121.1216 119.3663 119.512 111.2514 111.3672 110.415 108.6926 107.362 107.5948 111.4376 104.9359 107.925 114.9443 106.6697 110.7923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 9 9 6 6 7 7 8 8 19 19 8 8 8 3 3 4 4 3 3 3 15 15 15 3 3 3 14 14 14 8 8 12 12 8 8 11 11 10 10 20 20 10 10 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 8 8 19 19 19 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 4 10 4 10 4 10 14 15 14 15 14 15 3 10 1 2 5 11 12 11 12 22 23 24 22 23 24 25 26 27 25 26 27 16 20 16 20 17 21 17 21 13 28 13 28 13 29 13 29 11 28 11 28 12 29 12 29 30 31 32 30 31 35.7743 -170.3546 -92.5203 61.3508 151.548 -54.5809 50.0367 -166.3612 -179.9036 -36.3015 -63.4008 80.2014 -112.2318 94.7707 177.4078 54.6386 -66.3599 109.3407 -70.0011 -97.0568 83.6015 -160.9735 79.635 -43.2288 53.7136 -65.6778 171.4583 151.2053 33.2639 -89.296 -64.5011 177.5576 54.9976 -178.7621 0.8385 0.5827 -179.8167 178.3872 -0.7776 -0.9422 179.893 0.1323 179.6447 -179.4642 0.0482 0.5968 -179.3657 179.7545 -0.208 -0.4693 -179.9809 -179.1531 1.3353 0.1013 -179.9362 178.7893 -1.2482 -146.2578 -24.831 94.6387 35.0886 156.5154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 547 A 528 A 528 850 547 89 89 2264.0470583584 32 32 32 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 -0.0448492607 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.962336 0.000000 5.479190 3.927460 0.000000 2.888907 3.062003 2.961926 0.000000 2.566867 2.537194 4.645367 2.652083 0.000000 5.041264 3.392274 1.459660 3.079567 4.795458 0.000000 6.440423 5.306580 1.464744 3.673277 5.715926 2.516203 0.000000 4.308190 3.292411 1.740439 1.703695 3.122731 2.552787 2.608233 0.000000 6.515099 4.362860 1.647840 4.249681 5.202827 2.531323 2.516746 2.718920 0.000000 5.173374 4.319097 2.712635 2.726699 3.432626 3.865906 3.163131 1.447607 3.155228 0.000000 5.455203 4.350712 3.677154 3.587879 3.193883 4.715679 4.363398 2.442560 3.606766 1.392872 0.000000 6.124632 5.623206 3.347828 3.502387 4.597537 4.644512 3.158080 2.473039 3.891479 1.394712 2.419839 0.000000 7.398319 6.741483 5.246677 5.318222 5.253354 6.559434 5.303365 4.248241 5.144524 2.801023 2.431191 2.431902 0.000000 6.271053 3.669624 2.655546 4.569290 4.828143 3.003790 3.865512 3.226898 1.474859 3.713260 3.698767 4.779056 5.631426 0.000000 7.583422 5.591223 2.696974 5.137316 5.961978 3.887525 2.938206 3.455177 1.478335 3.267028 3.574364 3.627117 4.444765 2.482374 0.000000 6.604481 5.676558 4.846795 4.814243 4.246338 6.011905 5.289069 3.720587 4.601674 2.405845 1.391920 2.786030 1.400417 4.750592 4.153116 0.000000 7.166999 6.696296 4.599750 4.752419 5.378730 5.953724 4.350053 3.739336 4.821627 2.405688 2.784927 1.390961 1.401504 5.623673 4.191689 2.406281 0.000000 8.725618 8.144814 6.702010 6.776445 6.520577 8.041538 6.664239 5.754360 6.476537 4.307083 3.813439 3.811099 1.506155 6.925447 5.591134 2.529871 2.526927 0.000000 1.798190 1.786934 4.007880 1.844587 1.360101 3.828733 5.113659 2.740454 4.848718 3.595444 3.803120 4.735517 5.944206 4.581026 5.859946 5.055971 5.787662 7.335175 0.000000 5.050891 3.604819 3.828738 3.637777 2.665096 4.603302 4.814553 2.643503 3.625381 2.146367 1.082329 3.397239 3.413760 3.291138 3.878208 2.156208 3.867217 4.684800 3.349454 0.000000 6.266122 5.957384 3.250747 3.489048 5.146710 4.474390 2.669439 2.694745 4.114203 2.149627 3.398116 1.082681 3.414444 5.201636 3.963680 3.868686 2.155085 4.680908 5.033567 4.286399 0.000000 7.304753 4.590739 3.542510 5.655707 5.798528 3.878879 4.574349 4.263750 2.073065 4.594216 4.447769 5.558505 6.164952 1.090134 2.647466 5.307387 6.257475 7.331360 5.624646 4.046685 6.005219 0.000000 5.883561 3.381726 3.080848 4.351600 4.097232 3.578199 4.316118 3.038403 2.135650 3.266645 2.906547 4.469870 4.987023 1.092140 2.813709 3.935519 5.188253 6.252288 4.129440 2.327571 5.084004 1.778694 0.000000 5.807954 3.063331 2.775966 4.426965 4.754469 2.557741 4.125361 3.413747 2.114168 4.245942 4.346767 5.382420 6.462606 1.087184 3.410636 5.538207 6.375243 7.818576 4.269298 3.814890 5.692729 1.766873 1.786705 0.000000 8.456754 6.230716 3.540725 6.124574 6.821194 4.527230 3.781424 4.461233 2.075680 4.319801 4.464256 4.685292 5.256713 2.731791 1.090634 4.934996 5.127729 6.254930 6.721125 4.645168 5.015441 2.442171 3.215370 3.659436 0.000000 7.916713 6.217348 2.780127 5.249099 6.448889 4.083397 2.447466 3.639594 2.117742 3.395767 4.007026 3.349311 4.457253 3.414102 1.086516 4.488209 3.908629 5.564246 6.275226 4.525300 3.450353 3.654500 3.777563 4.219434 1.768460 0.000000 7.437597 5.552006 3.202692 5.095893 5.527586 4.459535 3.557811 3.401161 2.135853 2.822421 2.788843 3.239526 3.539887 2.731680 1.091686 3.163781 3.558833 4.646276 5.671669 3.166933 3.852131 2.954504 2.622530 3.759009 1.781090 1.783909 0.000000 7.080879 6.048941 5.694951 5.620168 4.580472 6.779216 6.257244 4.584551 5.261310 3.386332 2.143637 3.870635 2.153041 5.158368 4.797364 1.084619 3.391778 2.732599 5.561774 2.477408 4.953278 5.590136 4.229859 5.955543 5.427557 5.272597 3.741757 0.000000 7.997308 7.687721 5.318147 5.525946 6.357684 6.688133 4.798189 4.612405 5.602872 3.386660 3.869650 2.142722 2.153752 6.540433 4.858153 3.391486 1.084736 2.726707 6.714742 4.951921 2.475598 7.131806 6.187682 7.298582 5.738722 4.374166 4.329774 4.291536 0.000000 9.496998 8.874833 6.984363 7.337565 7.386422 8.390415 6.734116 6.239174 6.741812 4.815254 4.545282 4.071820 2.157536 7.361475 5.698337 3.375033 2.707171 1.092519 8.088283 5.483464 4.778524 7.705139 6.813803 8.295347 6.300893 5.501937 4.857688 3.689000 2.521748 0.000000 9.137299 8.328577 7.143190 7.339494 6.775456 8.450220 7.252898 6.234979 6.696066 4.818371 4.050657 4.569609 2.158573 6.958802 5.771039 2.673583 3.404983 1.091994 7.684369 4.746124 5.517526 7.245772 6.219821 7.892982 6.298993 5.908482 4.746919 2.455406 3.735334 1.775037 0.000000 8.752451 8.517718 7.345794 7.006222 6.632636 8.632735 7.309877 6.217273 7.291086 4.791993 4.321102 4.262971 2.149386 7.713564 6.522650 3.082490 3.004121 1.095545 7.525249 5.164422 5.077815 8.202282 6.983515 8.539727 7.251908 6.473183 5.588769 3.219083 3.082627 1.762994 1.765200 0.000000 C10H13Cl2FN2O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.15360319999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7985,-1.9195,-.5209;-2.7784,.1234,1.3662;.0263,2.0019,-.6412;-1.393,-.5159,-1.2886;-1.6291,-2.077,.8423;-1.3501,2.4865,-.6045;.861,2.3397,-1.7966;-.0876,.2691,-.5255;.8109,2.5164,.7135;1.156,-.4437,-.3231;1.3901,-1.0379,.9147;2.109,-.5249,-1.3382;3.5691,-1.7883,.1403;.1321,2.2671,1.9989;2.2849,2.4197,.7723;2.5905,-1.7059,1.1387;3.3077,-1.1888,-1.0992;4.8593,-2.5278,.3789;-2.3385,-1.1302,.1713;.641,-.9701,1.693;1.9159,-.0608,-2.2971;.5798,2.9412,2.7294;.2652,1.2359,2.3333;-.9266,2.5006,1.9179;2.6278,3.2204,1.4286;2.7137,2.5717,-.2143;2.6076,1.4576,1.1749;2.7729,-2.1628,2.1054;4.0523,-1.2422,-1.8863;5.6903,-2.055,-.1498;5.1014,-2.5725,1.4428;4.7827,-3.5577,.0131; 0.3602382 0.2180382 0.1708244 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= 528 RedAO= T EigKep= 1.19D-06 NBF= 528 NBsUse= 527 1.00D-06 EigRej= 5.28D-07 NBFU= 527 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= 543 543 543 543 543 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2465.72268930498 -2465.72268930495 0.000000000035 -2465.72268930 2 2.459528147704e+03 -1.035927079514e+04 3.170010446192e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414968908 LenY= 1414669152 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= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9880 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= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.94D-14 1.01D-09 XBig12= 2.35D+02 5.14D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.94D-14 1.01D-09 XBig12= 3.67D+01 6.75D-01. 96 vectors produced by pass 2 Test12= 3.94D-14 1.01D-09 XBig12= 5.47D-01 6.71D-02. 96 vectors produced by pass 3 Test12= 3.94D-14 1.01D-09 XBig12= 6.60D-03 8.95D-03. 96 vectors produced by pass 4 Test12= 3.94D-14 1.01D-09 XBig12= 2.31D-05 3.60D-04. 91 vectors produced by pass 5 Test12= 3.94D-14 1.01D-09 XBig12= 5.19D-08 1.69D-05. 45 vectors produced by pass 6 Test12= 3.94D-14 1.01D-09 XBig12= 8.50D-11 8.29D-07. 6 vectors produced by pass 7 Test12= 3.94D-14 1.01D-09 XBig12= 1.35D-13 3.63D-08. 1 vectors produced by pass 8 Test12= 3.94D-14 1.01D-09 XBig12= 1.90D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 623 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.751 -11.028 264.235 -1.938 -3.668 283.256 352.135 -12.078 279.419 -2.962 -4.276 316.728 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT41367.700S 2024-09-19T15:35:39.000 -101.58855 -101.58179 -89.10328 -88.92035 -24.73314 -19.14454 -19.14351 -14.38982 -14.37158 -10.41252 -10.22517 -10.20290 -10.20243 -10.19297 -10.18524 -10.18457 -10.17886 -10.17867 -10.16167 -9.50313 -9.49673 -8.16257 -8.00350 -7.26822 -7.26194 -7.25763 -7.25735 -7.25104 -7.25091 -6.12527 -6.12492 -6.12442 -5.96874 -5.96421 -5.95548 -1.27956 -1.15547 -1.03848 -0.97513 -0.95538 -0.92378 -0.86731 -0.85965 -0.79281 -0.76733 -0.75910 -0.72842 -0.72167 -0.68853 -0.66085 -0.62531 -0.62060 -0.58542 -0.55985 -0.55495 -0.54399 -0.54007 -0.52909 -0.50696 -0.48991 -0.48306 -0.47008 -0.46384 -0.45786 -0.44163 -0.43218 -0.42940 -0.42146 -0.41876 -0.41710 -0.40698 -0.39244 -0.39071 -0.38842 -0.37229 -0.36953 -0.36501 -0.35997 -0.35839 -0.35097 -0.35060 -0.34440 -0.33494 -0.33221 -0.29724 -0.29323 -0.27001 -0.26571 -0.25433 -0.05287 -0.04750 -0.03209 -0.02552 -0.00426 0.00387 0.00531 0.01210 0.01920 0.02166 0.03228 0.03491 0.03945 0.04245 0.04704 0.05206 0.05675 0.05803 0.05933 0.06580 0.06899 0.07085 0.07510 0.07643 0.07842 0.08084 0.08569 0.08752 0.09174 0.09747 0.10006 0.10413 0.10573 0.10788 0.11368 0.11676 0.12154 0.12559 0.13001 0.13281 0.13791 0.14004 0.14431 0.14945 0.15065 0.15161 0.15661 0.15916 0.16192 0.16481 0.17333 0.17474 0.18220 0.18584 0.18731 0.19178 0.19326 0.20144 0.20425 0.20498 0.21008 0.21289 0.21608 0.22014 0.22070 0.22505 0.22978 0.23397 0.23621 0.23727 0.24384 0.24416 0.24615 0.25227 0.25946 0.26199 0.26267 0.26628 0.27178 0.27414 0.27533 0.28326 0.28797 0.29005 0.29458 0.29596 0.30237 0.30616 0.31275 0.31368 0.32299 0.32577 0.33109 0.33786 0.33793 0.34241 0.34797 0.35321 0.35731 0.35914 0.36089 0.37462 0.38190 0.38645 0.39185 0.39853 0.40273 0.40708 0.41689 0.42736 0.43224 0.44784 0.45022 0.45494 0.45823 0.46495 0.47554 0.48318 0.48716 0.49742 0.50468 0.50904 0.52016 0.52215 0.52656 0.54029 0.54616 0.55919 0.56028 0.56324 0.56737 0.58068 0.58335 0.58747 0.59728 0.60018 0.60490 0.61751 0.62305 0.63380 0.63759 0.64353 0.65189 0.65768 0.66415 0.67021 0.68264 0.68567 0.69800 0.69919 0.71645 0.72063 0.72559 0.73117 0.73348 0.73908 0.74196 0.74462 0.75267 0.76854 0.77161 0.78758 0.79877 0.80128 0.80850 0.81475 0.83387 0.83643 0.84120 0.85024 0.85247 0.86372 0.87348 0.88281 0.89491 0.90276 0.90373 0.90983 0.91459 0.91646 0.93095 0.93884 0.94427 0.96213 0.97042 0.97832 0.99145 0.99302 1.00654 1.00894 1.02046 1.03064 1.03301 1.03832 1.04934 1.06149 1.06372 1.06918 1.09214 1.10436 1.11275 1.11961 1.13117 1.14328 1.14816 1.16509 1.16807 1.17908 1.18747 1.19571 1.22268 1.23469 1.24204 1.27353 1.28197 1.30594 1.32687 1.35182 1.35914 1.36229 1.36847 1.37355 1.38863 1.39696 1.41727 1.43785 1.46048 1.46700 1.48194 1.48709 1.50321 1.52052 1.53016 1.53249 1.53737 1.54477 1.54859 1.55658 1.56427 1.57889 1.58517 1.58838 1.60352 1.60845 1.61609 1.62824 1.64141 1.65376 1.66258 1.67791 1.68352 1.69706 1.71369 1.72411 1.72797 1.74150 1.75509 1.76088 1.78088 1.78475 1.79223 1.80283 1.81690 1.82878 1.83309 1.84418 1.85091 1.86813 1.88771 1.90618 1.91923 1.92826 1.94154 1.96011 1.96328 1.97303 1.98489 2.00546 2.01396 2.03554 2.05081 2.05811 2.06879 2.09125 2.09782 2.10067 2.11269 2.13323 2.14751 2.15678 2.18017 2.19312 2.22094 2.25707 2.26620 2.27051 2.28028 2.29927 2.31451 2.33937 2.35594 2.38322 2.40042 2.42806 2.43093 2.43989 2.45577 2.45947 2.46613 2.47791 2.49905 2.53041 2.54215 2.55461 2.55794 2.56591 2.57450 2.58154 2.59222 2.59409 2.61281 2.61892 2.63674 2.64039 2.65726 2.67185 2.71312 2.73141 2.73244 2.74253 2.74670 2.75774 2.77711 2.78409 2.80007 2.81933 2.82235 2.83488 2.84160 2.85819 2.86148 2.87942 2.89324 2.89947 2.90654 2.91129 2.93871 2.94507 2.95277 2.96263 2.97040 2.97186 3.01348 3.02760 3.04035 3.06015 3.11228 3.11857 3.14709 3.19315 3.22306 3.37344 3.41061 3.45969 3.46543 3.51241 3.53454 3.60174 3.60438 3.63423 3.66946 3.75057 3.76790 3.78772 3.79022 3.79790 3.81372 3.82896 3.83832 3.87337 3.93996 3.95956 3.99160 4.02727 4.06801 4.10307 4.15563 4.17729 4.33192 4.44318 4.67494 4.67914 4.78782 4.84877 5.04644 5.05909 5.07888 5.10713 5.15329 5.31485 6.35783 6.40852 6.54992 8.01673 8.19902 9.72638 9.81181 17.34116 17.35821 17.42915 17.43565 17.46849 17.56279 23.37609 23.65224 23.93488 23.94674 23.95222 23.96379 23.99129 24.06380 24.10417 24.18842 25.88174 25.89706 25.94404 26.09993 26.45123 26.65372 35.44687 35.50265 49.87255 49.91543 66.75885 189.21006 189.31452 215.72089 215.81765 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl S S F O O N N C C C C C C C C C C H H H H H H H H H H H H H 0.443102 0.247967 0.445944 0.344641 0.129133 -0.286387 -0.192402 0.299606 -0.155859 -0.525851 0.042069 -0.237676 0.559271 -0.386918 -0.473630 -0.723391 -0.408744 -0.537962 -0.974503 0.185507 0.183353 0.186172 0.200382 0.193546 0.190754 0.203811 0.203713 0.163427 0.165139 0.164133 0.162106 0.189549 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl S S F O O N N C C C C C C C C C C 0.443102 0.247967 0.445944 0.344641 0.129133 -0.286387 -0.192402 0.299606 -0.155859 -0.525851 0.227576 -0.054323 0.559271 0.193182 0.124648 -0.559964 -0.243604 -0.022175 -0.974503 0.00000 2.65327562e+00 -1.18183142e+00 2.19723836e+00 3.38750797e+02 -1.10276025e+01 2.64235095e+02 -1.93795050e+00 -3.66764520e+00 2.83255820e+02 -11.6642 -7.8668 -0.0025 -0.0008 0.0012 5.9666 25.9539 39.9730 46.6354 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5843 39.8564 46.6305 60.8153 63.5145 65.1268 93.1996 118.8604 134.4580 153.3167 169.6171 173.4842 202.7629 208.7521 226.8322 256.2705 275.5440 281.9430 306.6245 324.0703 329.6365 359.7508 369.5385 382.6737 394.4168 408.5125 432.4437 460.0414 482.6322 495.5081 519.8596 526.7489 535.4514 598.0987 653.5751 686.5994 721.8569 758.7334 781.5580 794.2814 811.6423 851.1547 871.5394 916.7746 939.7006 981.2094 986.6948 1001.3894 1014.3936 1036.7326 1059.3495 1062.4535 1085.9475 1125.7177 1141.2116 1170.2123 1197.2060 1204.7417 1219.2432 1230.9529 1254.5766 1280.6765 1321.1826 1334.3600 1404.8269 1430.3011 1451.4082 1469.1872 1470.5231 1474.2899 1475.4691 1487.2058 1491.8164 1504.9815 1532.4973 1611.1392 1638.6337 3024.4318 3052.0766 3056.1680 3080.9107 3109.6262 3121.1857 3128.4167 3165.2531 3171.8907 3172.6251 3173.4397 3203.2107 3206.6871 12.5787 5.5412 5.7687 4.1569 2.0474 1.5869 11.5375 2.2847 7.2281 6.1577 5.0165 7.1800 2.4884 1.1888 1.6137 10.1838 5.4408 4.8856 7.2488 11.1438 5.8094 3.6638 5.0181 6.0204 13.7019 6.8052 3.0443 5.9902 5.6192 7.8393 13.2598 6.1741 3.4921 7.6227 6.9285 7.0483 4.1882 5.9781 3.5717 10.3321 3.7907 1.2654 2.3010 6.8207 3.1650 1.4513 7.8475 1.3999 1.3986 2.7981 1.5795 1.7370 14.7191 1.2197 1.2951 1.3498 1.3318 2.9965 2.5625 3.6500 15.4692 1.9356 5.0920 1.4258 1.2412 2.2393 1.1306 1.1332 1.0882 1.1383 1.0439 1.0463 1.0464 1.0588 2.4266 6.1596 5.9021 1.0405 1.0350 1.0353 1.0956 1.1037 1.1054 1.1036 1.1034 1.0903 1.1020 1.0905 1.0941 1.0939 0.0049 0.0052 0.0074 0.0091 0.0049 0.0040 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2465.7226893 3.969E-9 4.345E-6 0.2281048 0.2489179 -2465.4737714 -2465.4728272 -2465.5456041 7.4348862,-10.163723,2.7288367,-0.8623188,1.8810611,-9.779391 C01 [X(C10H13Cl2F1N2O2S2)] -2.810362 -1.2649403 -1.9406815 -0.8745018 0.4549436 -0.2582957 0.5087479 -0.3904895 0.1868307 -0.1282898 0.114058 -0.2771549 -0.2250206 -0.0465996 0.1425831 -0.0881877 -0.405832 0.4182267 0.3312262 0.3821695 -0.7484648 2.9068317 -0.1145586 0.1442493 -0.1700446 3.7902526 0.082049 0.0632379 0.07723 3.1186491 0.3736475 -0.4047535 0.1202525 -0.3603658 0.0887158 0.1072797 0.1185418 -0.1226619 0.0517692 -0.7513357 -0.3693265 -0.1928664 -0.2786517 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6441,-1.9709,.4163;2.5447,-.0366,-1.5396;-.0896,2.0383,.505;1.3199,-.4627,1.2343;1.3895,-2.1692,-.7946;1.2907,2.4868,.3491;-.8421,2.4727,1.6842;-.0164,.2994,.502;-.9491,2.4783,-.8302;-1.2838,-.3961,.4272;-1.6078,-1.0669,-.7497;-2.1714,-.3863,1.503;-3.7468,-1.712,.209;-.3587,2.127,-2.1353;-2.4254,2.4125,-.7901;-2.8327,-1.7202,-.8518;-3.3953,-1.0365,1.3856;-5.0636,-2.4355,.103;2.1582,-1.1962,-.236;-.9089,-1.0693,-1.5761;-1.9086,.1368,2.4138;-.8392,2.7606,-2.8811;-.5326,1.079,-2.389;.7073,2.3405,-2.1369;-2.7942,3.1749,-1.4773;-2.7874,2.6408,.2085;-2.7915,1.4333,-1.1046;-3.0851,-2.2369,-1.7715;-4.089,-1.0192,2.2194;-5.8499,-1.9088,.6487;-5.374,-2.5462,-.9381;-4.9835,-3.4399,.5332; Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C10H13Cl2FN2O2S2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.15360319999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6441,-1.9709,.4163;2.5447,-.0366,-1.5396;-.0896,2.0383,.505;1.3199,-.4627,1.2343;1.3895,-2.1692,-.7946;1.2907,2.4868,.3491;-.8421,2.4727,1.6842;-.0164,.2994,.502;-.9491,2.4783,-.8302;-1.2838,-.3961,.4272;-1.6078,-1.0669,-.7497;-2.1714,-.3863,1.503;-3.7468,-1.712,.209;-.3587,2.127,-2.1353;-2.4254,2.4125,-.7901;-2.8327,-1.7202,-.8518;-3.3953,-1.0365,1.3856;-5.0636,-2.4355,.103;2.1582,-1.1962,-.236;-.9089,-1.0693,-1.5761;-1.9086,.1368,2.4138;-.8392,2.7606,-2.8811;-.5326,1.079,-2.389;.7073,2.3405,-2.1369;-2.7942,3.1749,-1.4773;-2.7874,2.6408,.2085;-2.7915,1.4333,-1.1046;-3.0851,-2.2369,-1.7715;-4.089,-1.0192,2.2194;-5.8499,-1.9088,.6487;-5.374,-2.5462,-.9381;-4.9835,-3.4399,.5332; 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 tolylfluanid CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 32 32 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 13.6000000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 547 A 528 A 528 850 547 89 89 2264.0470583584 32 32 32 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 -0.0448492607 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.962336 0.000000 5.479190 3.927460 0.000000 2.888907 3.062003 2.961926 0.000000 2.566867 2.537194 4.645367 2.652083 0.000000 5.041264 3.392274 1.459660 3.079567 4.795458 0.000000 6.440423 5.306580 1.464744 3.673277 5.715926 2.516203 0.000000 4.308190 3.292411 1.740439 1.703695 3.122731 2.552787 2.608233 0.000000 6.515099 4.362860 1.647840 4.249681 5.202827 2.531323 2.516746 2.718920 0.000000 5.173374 4.319097 2.712635 2.726699 3.432626 3.865906 3.163131 1.447607 3.155228 0.000000 5.455203 4.350712 3.677154 3.587879 3.193883 4.715679 4.363398 2.442560 3.606766 1.392872 0.000000 6.124632 5.623206 3.347828 3.502387 4.597537 4.644512 3.158080 2.473039 3.891479 1.394712 2.419839 0.000000 7.398319 6.741483 5.246677 5.318222 5.253354 6.559434 5.303365 4.248241 5.144524 2.801023 2.431191 2.431902 0.000000 6.271053 3.669624 2.655546 4.569290 4.828143 3.003790 3.865512 3.226898 1.474859 3.713260 3.698767 4.779056 5.631426 0.000000 7.583422 5.591223 2.696974 5.137316 5.961978 3.887525 2.938206 3.455177 1.478335 3.267028 3.574364 3.627117 4.444765 2.482374 0.000000 6.604481 5.676558 4.846795 4.814243 4.246338 6.011905 5.289069 3.720587 4.601674 2.405845 1.391920 2.786030 1.400417 4.750592 4.153116 0.000000 7.166999 6.696296 4.599750 4.752419 5.378730 5.953724 4.350053 3.739336 4.821627 2.405688 2.784927 1.390961 1.401504 5.623673 4.191689 2.406281 0.000000 8.725618 8.144814 6.702010 6.776445 6.520577 8.041538 6.664239 5.754360 6.476537 4.307083 3.813439 3.811099 1.506155 6.925447 5.591134 2.529871 2.526927 0.000000 1.798190 1.786934 4.007880 1.844587 1.360101 3.828733 5.113659 2.740454 4.848718 3.595444 3.803120 4.735517 5.944206 4.581026 5.859946 5.055971 5.787662 7.335175 0.000000 5.050891 3.604819 3.828738 3.637777 2.665096 4.603302 4.814553 2.643503 3.625381 2.146367 1.082329 3.397239 3.413760 3.291138 3.878208 2.156208 3.867217 4.684800 3.349454 0.000000 6.266122 5.957384 3.250747 3.489048 5.146710 4.474390 2.669439 2.694745 4.114203 2.149627 3.398116 1.082681 3.414444 5.201636 3.963680 3.868686 2.155085 4.680908 5.033567 4.286399 0.000000 7.304753 4.590739 3.542510 5.655707 5.798528 3.878879 4.574349 4.263750 2.073065 4.594216 4.447769 5.558505 6.164952 1.090134 2.647466 5.307387 6.257475 7.331360 5.624646 4.046685 6.005219 0.000000 5.883561 3.381726 3.080848 4.351600 4.097232 3.578199 4.316118 3.038403 2.135650 3.266645 2.906547 4.469870 4.987023 1.092140 2.813709 3.935519 5.188253 6.252288 4.129440 2.327571 5.084004 1.778694 0.000000 5.807954 3.063331 2.775966 4.426965 4.754469 2.557741 4.125361 3.413747 2.114168 4.245942 4.346767 5.382420 6.462606 1.087184 3.410636 5.538207 6.375243 7.818576 4.269298 3.814890 5.692729 1.766873 1.786705 0.000000 8.456754 6.230716 3.540725 6.124574 6.821194 4.527230 3.781424 4.461233 2.075680 4.319801 4.464256 4.685292 5.256713 2.731791 1.090634 4.934996 5.127729 6.254930 6.721125 4.645168 5.015441 2.442171 3.215370 3.659436 0.000000 7.916713 6.217348 2.780127 5.249099 6.448889 4.083397 2.447466 3.639594 2.117742 3.395767 4.007026 3.349311 4.457253 3.414102 1.086516 4.488209 3.908629 5.564246 6.275226 4.525300 3.450353 3.654500 3.777563 4.219434 1.768460 0.000000 7.437597 5.552006 3.202692 5.095893 5.527586 4.459535 3.557811 3.401161 2.135853 2.822421 2.788843 3.239526 3.539887 2.731680 1.091686 3.163781 3.558833 4.646276 5.671669 3.166933 3.852131 2.954504 2.622530 3.759009 1.781090 1.783909 0.000000 7.080879 6.048941 5.694951 5.620168 4.580472 6.779216 6.257244 4.584551 5.261310 3.386332 2.143637 3.870635 2.153041 5.158368 4.797364 1.084619 3.391778 2.732599 5.561774 2.477408 4.953278 5.590136 4.229859 5.955543 5.427557 5.272597 3.741757 0.000000 7.997308 7.687721 5.318147 5.525946 6.357684 6.688133 4.798189 4.612405 5.602872 3.386660 3.869650 2.142722 2.153752 6.540433 4.858153 3.391486 1.084736 2.726707 6.714742 4.951921 2.475598 7.131806 6.187682 7.298582 5.738722 4.374166 4.329774 4.291536 0.000000 9.496998 8.874833 6.984363 7.337565 7.386422 8.390415 6.734116 6.239174 6.741812 4.815254 4.545282 4.071820 2.157536 7.361475 5.698337 3.375033 2.707171 1.092519 8.088283 5.483464 4.778524 7.705139 6.813803 8.295347 6.300893 5.501937 4.857688 3.689000 2.521748 0.000000 9.137299 8.328577 7.143190 7.339494 6.775456 8.450220 7.252898 6.234979 6.696066 4.818371 4.050657 4.569609 2.158573 6.958802 5.771039 2.673583 3.404983 1.091994 7.684369 4.746124 5.517526 7.245772 6.219821 7.892982 6.298993 5.908482 4.746919 2.455406 3.735334 1.775037 0.000000 8.752451 8.517718 7.345794 7.006222 6.632636 8.632735 7.309877 6.217273 7.291086 4.791993 4.321102 4.262971 2.149386 7.713564 6.522650 3.082490 3.004121 1.095545 7.525249 5.164422 5.077815 8.202282 6.983515 8.539727 7.251908 6.473183 5.588769 3.219083 3.082627 1.762994 1.765200 0.000000 C10H13Cl2FN2O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.15360319999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7985,-1.9195,-.5209;-2.7784,.1234,1.3662;.0263,2.0019,-.6412;-1.393,-.5159,-1.2886;-1.6291,-2.077,.8423;-1.3501,2.4865,-.6045;.861,2.3397,-1.7966;-.0876,.2691,-.5255;.8109,2.5164,.7135;1.156,-.4437,-.3231;1.3901,-1.0379,.9147;2.109,-.5249,-1.3382;3.5691,-1.7883,.1403;.1321,2.2671,1.9989;2.2849,2.4197,.7723;2.5905,-1.7059,1.1387;3.3077,-1.1888,-1.0992;4.8593,-2.5278,.3789;-2.3385,-1.1302,.1713;.641,-.9701,1.693;1.9159,-.0608,-2.2971;.5798,2.9412,2.7294;.2652,1.2359,2.3333;-.9266,2.5006,1.9179;2.6278,3.2204,1.4286;2.7137,2.5717,-.2143;2.6076,1.4576,1.1749;2.7729,-2.1628,2.1054;4.0523,-1.2422,-1.8863;5.6903,-2.055,-.1498;5.1014,-2.5725,1.4428;4.7827,-3.5577,.0131; 0.3602382 0.2180382 0.1708244 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= 528 RedAO= T EigKep= 1.19D-06 NBF= 528 NBsUse= 527 1.00D-06 EigRej= 5.28D-07 NBFU= 527 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= 543 543 543 543 543 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2465.72268930485 -2465.72268930 1 2.459528147820e+03 -1.035927079704e+04 3.170010447974e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414968908 LenY= 1414669152 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. PT467.200S 2024-09-19T15:36:42.000 -101.58855 -101.58179 -89.10328 -88.92035 -24.73314 -19.14454 -19.14351 -14.38982 -14.37158 -10.41252 -10.22517 -10.20290 -10.20243 -10.19297 -10.18524 -10.18457 -10.17886 -10.17867 -10.16167 -9.50313 -9.49673 -8.16257 -8.00350 -7.26822 -7.26194 -7.25763 -7.25735 -7.25104 -7.25091 -6.12527 -6.12492 -6.12442 -5.96874 -5.96421 -5.95548 -1.27956 -1.15547 -1.03848 -0.97513 -0.95538 -0.92378 -0.86731 -0.85965 -0.79281 -0.76733 -0.75910 -0.72842 -0.72167 -0.68853 -0.66085 -0.62531 -0.62060 -0.58542 -0.55985 -0.55495 -0.54399 -0.54007 -0.52909 -0.50696 -0.48991 -0.48306 -0.47008 -0.46384 -0.45786 -0.44163 -0.43218 -0.42940 -0.42146 -0.41876 -0.41710 -0.40698 -0.39244 -0.39071 -0.38842 -0.37229 -0.36953 -0.36501 -0.35997 -0.35839 -0.35097 -0.35060 -0.34440 -0.33494 -0.33221 -0.29724 -0.29323 -0.27001 -0.26571 -0.25433 -0.05287 -0.04750 -0.03209 -0.02552 -0.00426 0.00387 0.00531 0.01210 0.01920 0.02166 0.03228 0.03491 0.03945 0.04245 0.04704 0.05206 0.05675 0.05803 0.05933 0.06580 0.06899 0.07085 0.07510 0.07643 0.07842 0.08084 0.08569 0.08752 0.09174 0.09747 0.10006 0.10413 0.10573 0.10788 0.11368 0.11676 0.12154 0.12559 0.13001 0.13281 0.13791 0.14004 0.14431 0.14945 0.15065 0.15161 0.15661 0.15916 0.16192 0.16481 0.17333 0.17474 0.18220 0.18584 0.18731 0.19178 0.19326 0.20144 0.20425 0.20498 0.21008 0.21289 0.21608 0.22014 0.22070 0.22505 0.22978 0.23397 0.23621 0.23727 0.24384 0.24416 0.24615 0.25227 0.25946 0.26199 0.26267 0.26628 0.27178 0.27414 0.27533 0.28326 0.28797 0.29005 0.29458 0.29596 0.30237 0.30616 0.31275 0.31368 0.32299 0.32577 0.33109 0.33786 0.33793 0.34241 0.34797 0.35321 0.35731 0.35914 0.36089 0.37462 0.38190 0.38645 0.39185 0.39853 0.40273 0.40708 0.41689 0.42736 0.43224 0.44784 0.45022 0.45494 0.45823 0.46495 0.47554 0.48318 0.48716 0.49742 0.50468 0.50904 0.52016 0.52215 0.52656 0.54029 0.54616 0.55919 0.56028 0.56324 0.56737 0.58068 0.58335 0.58747 0.59728 0.60018 0.60490 0.61751 0.62305 0.63380 0.63759 0.64353 0.65189 0.65768 0.66415 0.67021 0.68264 0.68567 0.69800 0.69919 0.71645 0.72063 0.72559 0.73117 0.73348 0.73908 0.74196 0.74462 0.75267 0.76854 0.77161 0.78758 0.79877 0.80128 0.80850 0.81475 0.83387 0.83643 0.84120 0.85024 0.85247 0.86372 0.87348 0.88281 0.89491 0.90276 0.90373 0.90983 0.91459 0.91646 0.93095 0.93884 0.94427 0.96213 0.97042 0.97832 0.99145 0.99302 1.00654 1.00894 1.02046 1.03064 1.03301 1.03832 1.04934 1.06149 1.06372 1.06918 1.09214 1.10436 1.11275 1.11961 1.13117 1.14328 1.14816 1.16509 1.16807 1.17908 1.18747 1.19571 1.22268 1.23469 1.24204 1.27353 1.28197 1.30594 1.32687 1.35182 1.35914 1.36229 1.36847 1.37355 1.38863 1.39696 1.41727 1.43785 1.46048 1.46700 1.48194 1.48709 1.50321 1.52052 1.53016 1.53249 1.53737 1.54477 1.54859 1.55658 1.56427 1.57889 1.58517 1.58838 1.60352 1.60845 1.61609 1.62824 1.64141 1.65376 1.66258 1.67791 1.68352 1.69706 1.71369 1.72411 1.72797 1.74150 1.75509 1.76088 1.78088 1.78475 1.79223 1.80283 1.81690 1.82878 1.83309 1.84418 1.85091 1.86813 1.88771 1.90618 1.91923 1.92826 1.94154 1.96011 1.96328 1.97303 1.98489 2.00546 2.01396 2.03554 2.05081 2.05811 2.06879 2.09125 2.09782 2.10067 2.11269 2.13323 2.14751 2.15678 2.18017 2.19312 2.22094 2.25707 2.26620 2.27051 2.28028 2.29927 2.31451 2.33937 2.35594 2.38322 2.40042 2.42806 2.43093 2.43989 2.45577 2.45947 2.46613 2.47791 2.49905 2.53041 2.54215 2.55461 2.55794 2.56591 2.57450 2.58154 2.59222 2.59409 2.61281 2.61892 2.63674 2.64039 2.65726 2.67185 2.71312 2.73141 2.73244 2.74253 2.74670 2.75774 2.77711 2.78409 2.80007 2.81933 2.82235 2.83488 2.84160 2.85819 2.86148 2.87942 2.89324 2.89947 2.90654 2.91129 2.93871 2.94507 2.95277 2.96263 2.97040 2.97186 3.01348 3.02760 3.04035 3.06015 3.11228 3.11857 3.14709 3.19315 3.22306 3.37344 3.41061 3.45969 3.46543 3.51241 3.53454 3.60174 3.60438 3.63423 3.66946 3.75057 3.76790 3.78772 3.79022 3.79790 3.81372 3.82896 3.83832 3.87337 3.93996 3.95956 3.99160 4.02727 4.06801 4.10307 4.15563 4.17729 4.33192 4.44318 4.67494 4.67914 4.78782 4.84877 5.04644 5.05909 5.07888 5.10713 5.15329 5.31485 6.35783 6.40852 6.54992 8.01673 8.19902 9.72638 9.81181 17.34116 17.35821 17.42915 17.43565 17.46849 17.56279 23.37609 23.65224 23.93488 23.94674 23.95222 23.96379 23.99129 24.06380 24.10417 24.18842 25.88174 25.89706 25.94404 26.09993 26.45123 26.65372 35.44687 35.50265 49.87255 49.91543 66.75885 189.21006 189.31452 215.72089 215.81765 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl S S F O O N N C C C C C C C C C C H H H H H H H H H H H H H 0.443102 0.247967 0.445944 0.344641 0.129133 -0.286388 -0.192402 0.299606 -0.155859 -0.525851 0.042069 -0.237676 0.559271 -0.386918 -0.473630 -0.723391 -0.408744 -0.537962 -0.974503 0.185507 0.183353 0.186172 0.200382 0.193546 0.190754 0.203811 0.203713 0.163427 0.165139 0.164133 0.162106 0.189549 -0.00000 6.7440 -3.0039 5.5848 9.2571 -127.4850 -148.9722 -134.9867 0.0065 3.2204 14.2002 9.6630 -11.8242 2.1613 0.0065 3.2204 14.2002 43.9600 -18.4773 27.8702 23.9432 -33.9588 1.3012 -0.9816 -2.8998 45.7152 -1.7691 -4676.4469 -2727.2245 -1077.7116 -27.8708 -16.8495 76.4295 84.3443 -4.3902 38.4625 -1183.2431 -972.9725 -619.9469 33.6120 40.4705 -6.0408 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction tolylfluanid CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2465.7226893 RMSD=4.323e-09 Dipole=-2.810362,-1.2649403,-1.9406815 Quadrupole=7.4348854,-10.1637229,2.7288374,-0.8623195,1.8810614,-9.7793911 PG=C01 [X(C10H13Cl2F1N2O2S2)] 0 3.6440500204 -1.9709498125 0.4162866496 0 2.5446922622 -0.0366482678 -1.539556585 0 -0.0895727851 2.038253145 0.5050405894 0 1.3198748274 -0.4626806276 1.2342820595 0 1.3894533642 -2.1692159671 -0.794619278 0 1.2906857514 2.4867973737 0.3491492785 0 -0.8420732563 2.4727063349 1.6842223387 0 -0.0163959799 0.2993562697 0.5019857175 0 -0.949082558 2.4782988735 -0.8302416908 0 -1.2837890162 -0.3961205703 0.4271942752 0 -1.6078356137 -1.066884782 -0.7497346008 0 -2.1713523478 -0.3862520171 1.5029993964 0 -3.7468299956 -1.7120082207 0.2090179006 0 -0.3587401801 2.1269754775 -2.1353384193 0 -2.425407225 2.4124863011 -0.7901420825 0 -2.8326851944 -1.7201507265 -0.8518499524 0 -3.3953460045 -1.0365085878 1.3856119632 0 -5.0635562558 -2.4355335866 0.1029731605 0 2.1582063706 -1.1961650003 -0.2359908519 0 -0.9088581085 -1.0693037258 -1.5760882745 0 -1.908564546 0.1368434562 2.4137750221 0 -0.8392220322 2.760560131 -2.8810600159 0 -0.5326249995 1.0790184818 -2.3889526886 0 0.7072592851 2.3405472206 -2.1368647491 0 -2.7942129512 3.174899656 -1.4773034226 0 -2.7873846083 2.6407575945 0.2085483135 0 -2.7914988564 1.4332523966 -1.1045576714 0 -3.0851346003 -2.2368668077 -1.7714539499 0 -4.0889930258 -1.0192435888 2.2194035908 0 -5.8498999825 -1.9088105723 0.6487057901 0 -5.3739835432 -2.5462328274 -0.9380995735 0 -4.9834655745 -3.4398589831 0.5332460483 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C10H13Cl2FN2O2S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.15360319999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6441,-1.9709,.4163;2.5447,-.0366,-1.5396;-.0896,2.0383,.505;1.3199,-.4627,1.2343;1.3895,-2.1692,-.7946;1.2907,2.4868,.3491;-.8421,2.4727,1.6842;-.0164,.2994,.502;-.9491,2.4783,-.8302;-1.2838,-.3961,.4272;-1.6078,-1.0669,-.7497;-2.1714,-.3863,1.503;-3.7468,-1.712,.209;-.3587,2.127,-2.1353;-2.4254,2.4125,-.7901;-2.8327,-1.7202,-.8518;-3.3953,-1.0365,1.3856;-5.0636,-2.4355,.103;2.1582,-1.1962,-.236;-.9089,-1.0693,-1.5761;-1.9086,.1368,2.4138;-.8392,2.7606,-2.8811;-.5326,1.079,-2.389;.7073,2.3405,-2.1369;-2.7942,3.1749,-1.4773;-2.7874,2.6408,.2085;-2.7915,1.4333,-1.1046;-3.0851,-2.2369,-1.7715;-4.089,-1.0192,2.2194;-5.8499,-1.9088,.6487;-5.374,-2.5462,-.9381;-4.9835,-3.4399,.5332; 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 tolylfluanid CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 32 32 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 13.6000000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 547 A 528 A 528 850 547 89 89 2264.0470583584 32 32 32 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 -0.0448492607 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.962336 0.000000 5.479190 3.927460 0.000000 2.888907 3.062003 2.961926 0.000000 2.566867 2.537194 4.645367 2.652083 0.000000 5.041264 3.392274 1.459660 3.079567 4.795458 0.000000 6.440423 5.306580 1.464744 3.673277 5.715926 2.516203 0.000000 4.308190 3.292411 1.740439 1.703695 3.122731 2.552787 2.608233 0.000000 6.515099 4.362860 1.647840 4.249681 5.202827 2.531323 2.516746 2.718920 0.000000 5.173374 4.319097 2.712635 2.726699 3.432626 3.865906 3.163131 1.447607 3.155228 0.000000 5.455203 4.350712 3.677154 3.587879 3.193883 4.715679 4.363398 2.442560 3.606766 1.392872 0.000000 6.124632 5.623206 3.347828 3.502387 4.597537 4.644512 3.158080 2.473039 3.891479 1.394712 2.419839 0.000000 7.398319 6.741483 5.246677 5.318222 5.253354 6.559434 5.303365 4.248241 5.144524 2.801023 2.431191 2.431902 0.000000 6.271053 3.669624 2.655546 4.569290 4.828143 3.003790 3.865512 3.226898 1.474859 3.713260 3.698767 4.779056 5.631426 0.000000 7.583422 5.591223 2.696974 5.137316 5.961978 3.887525 2.938206 3.455177 1.478335 3.267028 3.574364 3.627117 4.444765 2.482374 0.000000 6.604481 5.676558 4.846795 4.814243 4.246338 6.011905 5.289069 3.720587 4.601674 2.405845 1.391920 2.786030 1.400417 4.750592 4.153116 0.000000 7.166999 6.696296 4.599750 4.752419 5.378730 5.953724 4.350053 3.739336 4.821627 2.405688 2.784927 1.390961 1.401504 5.623673 4.191689 2.406281 0.000000 8.725618 8.144814 6.702010 6.776445 6.520577 8.041538 6.664239 5.754360 6.476537 4.307083 3.813439 3.811099 1.506155 6.925447 5.591134 2.529871 2.526927 0.000000 1.798190 1.786934 4.007880 1.844587 1.360101 3.828733 5.113659 2.740454 4.848718 3.595444 3.803120 4.735517 5.944206 4.581026 5.859946 5.055971 5.787662 7.335175 0.000000 5.050891 3.604819 3.828738 3.637777 2.665096 4.603302 4.814553 2.643503 3.625381 2.146367 1.082329 3.397239 3.413760 3.291138 3.878208 2.156208 3.867217 4.684800 3.349454 0.000000 6.266122 5.957384 3.250747 3.489048 5.146710 4.474390 2.669439 2.694745 4.114203 2.149627 3.398116 1.082681 3.414444 5.201636 3.963680 3.868686 2.155085 4.680908 5.033567 4.286399 0.000000 7.304753 4.590739 3.542510 5.655707 5.798528 3.878879 4.574349 4.263750 2.073065 4.594216 4.447769 5.558505 6.164952 1.090134 2.647466 5.307387 6.257475 7.331360 5.624646 4.046685 6.005219 0.000000 5.883561 3.381726 3.080848 4.351600 4.097232 3.578199 4.316118 3.038403 2.135650 3.266645 2.906547 4.469870 4.987023 1.092140 2.813709 3.935519 5.188253 6.252288 4.129440 2.327571 5.084004 1.778694 0.000000 5.807954 3.063331 2.775966 4.426965 4.754469 2.557741 4.125361 3.413747 2.114168 4.245942 4.346767 5.382420 6.462606 1.087184 3.410636 5.538207 6.375243 7.818576 4.269298 3.814890 5.692729 1.766873 1.786705 0.000000 8.456754 6.230716 3.540725 6.124574 6.821194 4.527230 3.781424 4.461233 2.075680 4.319801 4.464256 4.685292 5.256713 2.731791 1.090634 4.934996 5.127729 6.254930 6.721125 4.645168 5.015441 2.442171 3.215370 3.659436 0.000000 7.916713 6.217348 2.780127 5.249099 6.448889 4.083397 2.447466 3.639594 2.117742 3.395767 4.007026 3.349311 4.457253 3.414102 1.086516 4.488209 3.908629 5.564246 6.275226 4.525300 3.450353 3.654500 3.777563 4.219434 1.768460 0.000000 7.437597 5.552006 3.202692 5.095893 5.527586 4.459535 3.557811 3.401161 2.135853 2.822421 2.788843 3.239526 3.539887 2.731680 1.091686 3.163781 3.558833 4.646276 5.671669 3.166933 3.852131 2.954504 2.622530 3.759009 1.781090 1.783909 0.000000 7.080879 6.048941 5.694951 5.620168 4.580472 6.779216 6.257244 4.584551 5.261310 3.386332 2.143637 3.870635 2.153041 5.158368 4.797364 1.084619 3.391778 2.732599 5.561774 2.477408 4.953278 5.590136 4.229859 5.955543 5.427557 5.272597 3.741757 0.000000 7.997308 7.687721 5.318147 5.525946 6.357684 6.688133 4.798189 4.612405 5.602872 3.386660 3.869650 2.142722 2.153752 6.540433 4.858153 3.391486 1.084736 2.726707 6.714742 4.951921 2.475598 7.131806 6.187682 7.298582 5.738722 4.374166 4.329774 4.291536 0.000000 9.496998 8.874833 6.984363 7.337565 7.386422 8.390415 6.734116 6.239174 6.741812 4.815254 4.545282 4.071820 2.157536 7.361475 5.698337 3.375033 2.707171 1.092519 8.088283 5.483464 4.778524 7.705139 6.813803 8.295347 6.300893 5.501937 4.857688 3.689000 2.521748 0.000000 9.137299 8.328577 7.143190 7.339494 6.775456 8.450220 7.252898 6.234979 6.696066 4.818371 4.050657 4.569609 2.158573 6.958802 5.771039 2.673583 3.404983 1.091994 7.684369 4.746124 5.517526 7.245772 6.219821 7.892982 6.298993 5.908482 4.746919 2.455406 3.735334 1.775037 0.000000 8.752451 8.517718 7.345794 7.006222 6.632636 8.632735 7.309877 6.217273 7.291086 4.791993 4.321102 4.262971 2.149386 7.713564 6.522650 3.082490 3.004121 1.095545 7.525249 5.164422 5.077815 8.202282 6.983515 8.539727 7.251908 6.473183 5.588769 3.219083 3.082627 1.762994 1.765200 0.000000 C10H13Cl2FN2O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.15360319999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7985,-1.9195,-.5209;-2.7784,.1234,1.3662;.0263,2.0019,-.6412;-1.393,-.5159,-1.2886;-1.6291,-2.077,.8423;-1.3501,2.4865,-.6045;.861,2.3397,-1.7966;-.0876,.2691,-.5255;.8109,2.5164,.7135;1.156,-.4437,-.3231;1.3901,-1.0379,.9147;2.109,-.5249,-1.3382;3.5691,-1.7883,.1403;.1321,2.2671,1.9989;2.2849,2.4197,.7723;2.5905,-1.7059,1.1387;3.3077,-1.1888,-1.0992;4.8593,-2.5278,.3789;-2.3385,-1.1302,.1713;.641,-.9701,1.693;1.9159,-.0608,-2.2971;.5798,2.9412,2.7294;.2652,1.2359,2.3333;-.9266,2.5006,1.9179;2.6278,3.2204,1.4286;2.7137,2.5717,-.2143;2.6076,1.4576,1.1749;2.7729,-2.1628,2.1054;4.0523,-1.2422,-1.8863;5.6903,-2.055,-.1498;5.1014,-2.5725,1.4428;4.7827,-3.5577,.0131; 0.3602382 0.2180382 0.1708244 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= 528 RedAO= T EigKep= 1.19D-06 NBF= 528 NBsUse= 527 1.00D-06 EigRej= 5.28D-07 NBFU= 527 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= 543 543 543 543 543 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2465.72268930486 -2465.72268930 1 2.459528147820e+03 -1.035927079704e+04 3.170010447974e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414968908 LenY= 1414669152 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7645 260.23 0.0104 0.000 86 90 0.14235 87 90 0.14622 87 91 0.10124 88 90 0.13147 89 90 0.59864 89 91 0.20256 -2465.54759822 2 Singlet-A 4.9325 251.36 0.0171 0.000 88 90 0.16194 88 91 0.23441 89 90 -0.28274 89 91 0.52224 89 92 0.12324 89 93 0.12097 3 Singlet-A 5.0146 247.24 0.1004 0.000 85 90 -0.10728 86 90 0.10398 87 90 0.30756 88 90 0.40856 88 91 0.22281 89 91 -0.34112 89 93 0.13363 4 Singlet-A 5.0989 243.16 0.0140 0.000 87 90 -0.31706 87 91 -0.32334 88 91 0.23551 88 92 -0.18496 89 90 0.18234 89 93 0.38327 5 Singlet-A 5.2002 238.42 0.0094 0.000 85 91 -0.12777 87 91 0.39989 88 90 -0.34665 88 91 0.41142 89 91 -0.13232 6 Singlet-A 5.2992 233.97 0.0082 0.000 87 90 0.47301 87 91 -0.20372 88 90 -0.37876 88 92 -0.15515 89 92 0.16413 89 93 0.15741 7 Singlet-A 5.4538 227.34 0.0344 0.000 86 90 0.15274 86 91 0.16331 87 91 -0.29380 88 91 0.27363 88 92 0.36521 89 92 -0.30898 89 93 -0.14063 8 Singlet-A 5.4863 225.99 0.1022 0.000 87 91 -0.18329 87 92 -0.25609 88 91 0.19782 88 92 0.20181 88 93 0.12787 89 92 0.48138 89 93 -0.19406 9 Singlet-A 5.5493 223.42 0.0426 0.000 86 90 0.43666 86 91 0.28526 87 90 -0.14586 87 92 0.26409 88 91 -0.13032 88 93 0.11649 89 91 -0.12837 89 92 0.22067 10 Singlet-A 5.5983 221.47 0.0479 0.000 86 90 -0.30028 86 91 -0.16000 87 92 0.46802 88 92 0.33403 89 92 0.11932 PT17481.900S 2024-09-19T16:17:10.000 -101.58855 -101.58179 -89.10328 -88.92035 -24.73314 -19.14454 -19.14351 -14.38982 -14.37158 -10.41252 -10.22517 -10.20290 -10.20243 -10.19297 -10.18524 -10.18457 -10.17886 -10.17867 -10.16167 -9.50313 -9.49673 -8.16257 -8.00350 -7.26822 -7.26194 -7.25763 -7.25735 -7.25104 -7.25091 -6.12527 -6.12492 -6.12442 -5.96874 -5.96421 -5.95548 -1.27956 -1.15547 -1.03848 -0.97513 -0.95538 -0.92378 -0.86731 -0.85965 -0.79281 -0.76733 -0.75910 -0.72842 -0.72167 -0.68853 -0.66085 -0.62531 -0.62060 -0.58542 -0.55985 -0.55495 -0.54399 -0.54007 -0.52909 -0.50696 -0.48991 -0.48306 -0.47008 -0.46384 -0.45786 -0.44163 -0.43218 -0.42940 -0.42146 -0.41876 -0.41710 -0.40698 -0.39244 -0.39071 -0.38842 -0.37229 -0.36953 -0.36501 -0.35997 -0.35839 -0.35097 -0.35060 -0.34440 -0.33494 -0.33221 -0.29724 -0.29323 -0.27001 -0.26571 -0.25433 -0.05287 -0.04750 -0.03209 -0.02552 -0.00426 0.00387 0.00531 0.01210 0.01920 0.02166 0.03228 0.03491 0.03945 0.04245 0.04704 0.05206 0.05675 0.05803 0.05933 0.06580 0.06899 0.07085 0.07510 0.07643 0.07842 0.08084 0.08569 0.08752 0.09174 0.09747 0.10006 0.10413 0.10573 0.10788 0.11368 0.11676 0.12154 0.12559 0.13001 0.13281 0.13791 0.14004 0.14431 0.14945 0.15065 0.15161 0.15661 0.15916 0.16192 0.16481 0.17333 0.17474 0.18220 0.18584 0.18731 0.19178 0.19326 0.20144 0.20425 0.20498 0.21008 0.21289 0.21608 0.22014 0.22070 0.22505 0.22978 0.23397 0.23621 0.23727 0.24384 0.24416 0.24615 0.25227 0.25946 0.26199 0.26267 0.26628 0.27178 0.27414 0.27533 0.28326 0.28797 0.29005 0.29458 0.29596 0.30237 0.30616 0.31275 0.31368 0.32299 0.32577 0.33109 0.33786 0.33793 0.34241 0.34797 0.35321 0.35731 0.35914 0.36089 0.37462 0.38190 0.38645 0.39185 0.39853 0.40273 0.40708 0.41689 0.42736 0.43224 0.44784 0.45022 0.45494 0.45823 0.46495 0.47554 0.48318 0.48716 0.49742 0.50468 0.50904 0.52016 0.52215 0.52656 0.54029 0.54616 0.55919 0.56028 0.56324 0.56737 0.58068 0.58335 0.58747 0.59728 0.60018 0.60490 0.61751 0.62305 0.63380 0.63759 0.64353 0.65189 0.65768 0.66415 0.67021 0.68264 0.68567 0.69800 0.69919 0.71645 0.72063 0.72559 0.73117 0.73348 0.73908 0.74196 0.74462 0.75267 0.76854 0.77161 0.78758 0.79877 0.80128 0.80850 0.81475 0.83387 0.83643 0.84120 0.85024 0.85247 0.86372 0.87348 0.88281 0.89491 0.90276 0.90373 0.90983 0.91459 0.91646 0.93095 0.93884 0.94427 0.96213 0.97042 0.97832 0.99145 0.99302 1.00654 1.00894 1.02046 1.03064 1.03301 1.03832 1.04934 1.06149 1.06372 1.06918 1.09214 1.10436 1.11275 1.11961 1.13117 1.14328 1.14816 1.16509 1.16807 1.17908 1.18747 1.19571 1.22268 1.23469 1.24204 1.27353 1.28197 1.30594 1.32687 1.35182 1.35914 1.36229 1.36847 1.37355 1.38863 1.39696 1.41727 1.43785 1.46048 1.46700 1.48194 1.48709 1.50321 1.52052 1.53016 1.53249 1.53737 1.54477 1.54859 1.55658 1.56427 1.57889 1.58517 1.58838 1.60352 1.60845 1.61609 1.62824 1.64141 1.65376 1.66258 1.67791 1.68352 1.69706 1.71369 1.72411 1.72797 1.74150 1.75509 1.76088 1.78088 1.78475 1.79223 1.80283 1.81690 1.82878 1.83309 1.84418 1.85091 1.86813 1.88771 1.90618 1.91923 1.92826 1.94154 1.96011 1.96328 1.97303 1.98489 2.00546 2.01396 2.03554 2.05081 2.05811 2.06879 2.09125 2.09782 2.10067 2.11269 2.13323 2.14751 2.15678 2.18017 2.19312 2.22094 2.25707 2.26620 2.27051 2.28028 2.29927 2.31451 2.33937 2.35594 2.38322 2.40042 2.42806 2.43093 2.43989 2.45577 2.45947 2.46613 2.47791 2.49905 2.53041 2.54215 2.55461 2.55794 2.56591 2.57450 2.58154 2.59222 2.59409 2.61281 2.61892 2.63674 2.64039 2.65726 2.67185 2.71312 2.73141 2.73244 2.74253 2.74670 2.75774 2.77711 2.78409 2.80007 2.81933 2.82235 2.83488 2.84160 2.85819 2.86148 2.87942 2.89324 2.89947 2.90654 2.91129 2.93871 2.94507 2.95277 2.96263 2.97040 2.97186 3.01348 3.02760 3.04035 3.06015 3.11228 3.11857 3.14709 3.19315 3.22306 3.37344 3.41061 3.45969 3.46543 3.51241 3.53454 3.60174 3.60438 3.63423 3.66946 3.75057 3.76790 3.78772 3.79022 3.79790 3.81372 3.82896 3.83832 3.87337 3.93996 3.95956 3.99160 4.02727 4.06801 4.10307 4.15563 4.17729 4.33192 4.44318 4.67494 4.67914 4.78782 4.84877 5.04644 5.05909 5.07888 5.10713 5.15329 5.31485 6.35783 6.40852 6.54992 8.01673 8.19902 9.72638 9.81181 17.34116 17.35821 17.42915 17.43565 17.46849 17.56279 23.37609 23.65224 23.93488 23.94674 23.95222 23.96379 23.99129 24.06380 24.10417 24.18842 25.88174 25.89706 25.94404 26.09993 26.45123 26.65372 35.44687 35.50265 49.87255 49.91543 66.75885 189.21006 189.31452 215.72089 215.81765 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl S S F O O N N C C C C C C C C C C H H H H H H H H H H H H H 0.443102 0.247967 0.445944 0.344641 0.129133 -0.286388 -0.192402 0.299606 -0.155859 -0.525851 0.042069 -0.237676 0.559271 -0.386918 -0.473630 -0.723391 -0.408744 -0.537962 -0.974503 0.185507 0.183353 0.186172 0.200382 0.193546 0.190754 0.203811 0.203713 0.163427 0.165139 0.164133 0.162106 0.189549 -0.00000 6.7440 -3.0039 5.5848 9.2571 -127.4850 -148.9722 -134.9867 0.0065 3.2204 14.2002 9.6630 -11.8242 2.1613 0.0065 3.2204 14.2002 43.9600 -18.4773 27.8702 23.9432 -33.9588 1.3012 -0.9816 -2.8998 45.7152 -1.7691 -4676.4469 -2727.2245 -1077.7116 -27.8708 -16.8495 76.4295 84.3443 -4.3902 38.4625 -1183.2431 -972.9725 -619.9469 33.6120 40.4705 -6.0408 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum tolylfluanid CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2465.7226893 RMSD=4.236e-09 PG=C01 [X(C10H13Cl2F1N2O2S2)] 0 3.6440500204 -1.9709498125 0.4162866496 0 2.5446922622 -0.0366482678 -1.539556585 0 -0.0895727851 2.038253145 0.5050405894 0 1.3198748274 -0.4626806276 1.2342820595 0 1.3894533642 -2.1692159671 -0.794619278 0 1.2906857514 2.4867973737 0.3491492785 0 -0.8420732563 2.4727063349 1.6842223387 0 -0.0163959799 0.2993562697 0.5019857175 0 -0.949082558 2.4782988735 -0.8302416908 0 -1.2837890162 -0.3961205703 0.4271942752 0 -1.6078356137 -1.066884782 -0.7497346008 0 -2.1713523478 -0.3862520171 1.5029993964 0 -3.7468299956 -1.7120082207 0.2090179006 0 -0.3587401801 2.1269754775 -2.1353384193 0 -2.425407225 2.4124863011 -0.7901420825 0 -2.8326851944 -1.7201507265 -0.8518499524 0 -3.3953460045 -1.0365085878 1.3856119632 0 -5.0635562558 -2.4355335866 0.1029731605 0 2.1582063706 -1.1961650003 -0.2359908519 0 -0.9088581085 -1.0693037258 -1.5760882745 0 -1.908564546 0.1368434562 2.4137750221 0 -0.8392220322 2.760560131 -2.8810600159 0 -0.5326249995 1.0790184818 -2.3889526886 0 0.7072592851 2.3405472206 -2.1368647491 0 -2.7942129512 3.174899656 -1.4773034226 0 -2.7873846083 2.6407575945 0.2085483135 0 -2.7914988564 1.4332523966 -1.1045576714 0 -3.0851346003 -2.2368668077 -1.7714539499 0 -4.0889930258 -1.0192435888 2.2194035908 0 -5.8498999825 -1.9088105723 0.6487057901 0 -5.3739835432 -2.5462328274 -0.9380995735 0 -4.9834655745 -3.4398589831 0.5332460483 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C10H13Cl2FN2O2S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.15360319999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6441,-1.9709,.4163;2.5447,-.0366,-1.5396;-.0896,2.0383,.505;1.3199,-.4627,1.2343;1.3895,-2.1692,-.7946;1.2907,2.4868,.3491;-.8421,2.4727,1.6842;-.0164,.2994,.502;-.9491,2.4783,-.8302;-1.2838,-.3961,.4272;-1.6078,-1.0669,-.7497;-2.1714,-.3863,1.503;-3.7468,-1.712,.209;-.3587,2.127,-2.1353;-2.4254,2.4125,-.7901;-2.8327,-1.7202,-.8518;-3.3953,-1.0365,1.3856;-5.0636,-2.4355,.103;2.1582,-1.1962,-.236;-.9089,-1.0693,-1.5761;-1.9086,.1368,2.4138;-.8392,2.7606,-2.8811;-.5326,1.079,-2.389;.7073,2.3405,-2.1369;-2.7942,3.1749,-1.4773;-2.7874,2.6408,.2085;-2.7915,1.4333,-1.1046;-3.0851,-2.2369,-1.7715;-4.089,-1.0192,2.2194;-5.8499,-1.9088,.6487;-5.374,-2.5462,-.9381;-4.9835,-3.4399,.5332; 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 tolylfluanid CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 32 32 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 13.6000000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1004 A 890 A 890 1307 1004 89 89 2264.0470583584 32 32 32 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 -0.0448492607 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.962336 0.000000 5.479190 3.927460 0.000000 2.888907 3.062003 2.961926 0.000000 2.566867 2.537194 4.645367 2.652083 0.000000 5.041264 3.392274 1.459660 3.079567 4.795458 0.000000 6.440423 5.306580 1.464744 3.673277 5.715926 2.516203 0.000000 4.308190 3.292411 1.740439 1.703695 3.122731 2.552787 2.608233 0.000000 6.515099 4.362860 1.647840 4.249681 5.202827 2.531323 2.516746 2.718920 0.000000 5.173374 4.319097 2.712635 2.726699 3.432626 3.865906 3.163131 1.447607 3.155228 0.000000 5.455203 4.350712 3.677154 3.587879 3.193883 4.715679 4.363398 2.442560 3.606766 1.392872 0.000000 6.124632 5.623206 3.347828 3.502387 4.597537 4.644512 3.158080 2.473039 3.891479 1.394712 2.419839 0.000000 7.398319 6.741483 5.246677 5.318222 5.253354 6.559434 5.303365 4.248241 5.144524 2.801023 2.431191 2.431902 0.000000 6.271053 3.669624 2.655546 4.569290 4.828143 3.003790 3.865512 3.226898 1.474859 3.713260 3.698767 4.779056 5.631426 0.000000 7.583422 5.591223 2.696974 5.137316 5.961978 3.887525 2.938206 3.455177 1.478335 3.267028 3.574364 3.627117 4.444765 2.482374 0.000000 6.604481 5.676558 4.846795 4.814243 4.246338 6.011905 5.289069 3.720587 4.601674 2.405845 1.391920 2.786030 1.400417 4.750592 4.153116 0.000000 7.166999 6.696296 4.599750 4.752419 5.378730 5.953724 4.350053 3.739336 4.821627 2.405688 2.784927 1.390961 1.401504 5.623673 4.191689 2.406281 0.000000 8.725618 8.144814 6.702010 6.776445 6.520577 8.041538 6.664239 5.754360 6.476537 4.307083 3.813439 3.811099 1.506155 6.925447 5.591134 2.529871 2.526927 0.000000 1.798190 1.786934 4.007880 1.844587 1.360101 3.828733 5.113659 2.740454 4.848718 3.595444 3.803120 4.735517 5.944206 4.581026 5.859946 5.055971 5.787662 7.335175 0.000000 5.050891 3.604819 3.828738 3.637777 2.665096 4.603302 4.814553 2.643503 3.625381 2.146367 1.082329 3.397239 3.413760 3.291138 3.878208 2.156208 3.867217 4.684800 3.349454 0.000000 6.266122 5.957384 3.250747 3.489048 5.146710 4.474390 2.669439 2.694745 4.114203 2.149627 3.398116 1.082681 3.414444 5.201636 3.963680 3.868686 2.155085 4.680908 5.033567 4.286399 0.000000 7.304753 4.590739 3.542510 5.655707 5.798528 3.878879 4.574349 4.263750 2.073065 4.594216 4.447769 5.558505 6.164952 1.090134 2.647466 5.307387 6.257475 7.331360 5.624646 4.046685 6.005219 0.000000 5.883561 3.381726 3.080848 4.351600 4.097232 3.578199 4.316118 3.038403 2.135650 3.266645 2.906547 4.469870 4.987023 1.092140 2.813709 3.935519 5.188253 6.252288 4.129440 2.327571 5.084004 1.778694 0.000000 5.807954 3.063331 2.775966 4.426965 4.754469 2.557741 4.125361 3.413747 2.114168 4.245942 4.346767 5.382420 6.462606 1.087184 3.410636 5.538207 6.375243 7.818576 4.269298 3.814890 5.692729 1.766873 1.786705 0.000000 8.456754 6.230716 3.540725 6.124574 6.821194 4.527230 3.781424 4.461233 2.075680 4.319801 4.464256 4.685292 5.256713 2.731791 1.090634 4.934996 5.127729 6.254930 6.721125 4.645168 5.015441 2.442171 3.215370 3.659436 0.000000 7.916713 6.217348 2.780127 5.249099 6.448889 4.083397 2.447466 3.639594 2.117742 3.395767 4.007026 3.349311 4.457253 3.414102 1.086516 4.488209 3.908629 5.564246 6.275226 4.525300 3.450353 3.654500 3.777563 4.219434 1.768460 0.000000 7.437597 5.552006 3.202692 5.095893 5.527586 4.459535 3.557811 3.401161 2.135853 2.822421 2.788843 3.239526 3.539887 2.731680 1.091686 3.163781 3.558833 4.646276 5.671669 3.166933 3.852131 2.954504 2.622530 3.759009 1.781090 1.783909 0.000000 7.080879 6.048941 5.694951 5.620168 4.580472 6.779216 6.257244 4.584551 5.261310 3.386332 2.143637 3.870635 2.153041 5.158368 4.797364 1.084619 3.391778 2.732599 5.561774 2.477408 4.953278 5.590136 4.229859 5.955543 5.427557 5.272597 3.741757 0.000000 7.997308 7.687721 5.318147 5.525946 6.357684 6.688133 4.798189 4.612405 5.602872 3.386660 3.869650 2.142722 2.153752 6.540433 4.858153 3.391486 1.084736 2.726707 6.714742 4.951921 2.475598 7.131806 6.187682 7.298582 5.738722 4.374166 4.329774 4.291536 0.000000 9.496998 8.874833 6.984363 7.337565 7.386422 8.390415 6.734116 6.239174 6.741812 4.815254 4.545282 4.071820 2.157536 7.361475 5.698337 3.375033 2.707171 1.092519 8.088283 5.483464 4.778524 7.705139 6.813803 8.295347 6.300893 5.501937 4.857688 3.689000 2.521748 0.000000 9.137299 8.328577 7.143190 7.339494 6.775456 8.450220 7.252898 6.234979 6.696066 4.818371 4.050657 4.569609 2.158573 6.958802 5.771039 2.673583 3.404983 1.091994 7.684369 4.746124 5.517526 7.245772 6.219821 7.892982 6.298993 5.908482 4.746919 2.455406 3.735334 1.775037 0.000000 8.752451 8.517718 7.345794 7.006222 6.632636 8.632735 7.309877 6.217273 7.291086 4.791993 4.321102 4.262971 2.149386 7.713564 6.522650 3.082490 3.004121 1.095545 7.525249 5.164422 5.077815 8.202282 6.983515 8.539727 7.251908 6.473183 5.588769 3.219083 3.082627 1.762994 1.765200 0.000000 C10H13Cl2FN2O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.15360319999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7985,-1.9195,-.5209;-2.7784,.1234,1.3662;.0263,2.0019,-.6412;-1.393,-.5159,-1.2886;-1.6291,-2.077,.8423;-1.3501,2.4865,-.6045;.861,2.3397,-1.7966;-.0876,.2691,-.5255;.8109,2.5164,.7135;1.156,-.4437,-.3231;1.3901,-1.0379,.9147;2.109,-.5249,-1.3382;3.5691,-1.7883,.1403;.1321,2.2671,1.9989;2.2849,2.4197,.7723;2.5905,-1.7059,1.1387;3.3077,-1.1888,-1.0992;4.8593,-2.5278,.3789;-2.3385,-1.1302,.1713;.641,-.9701,1.693;1.9159,-.0608,-2.2971;.5798,2.9412,2.7294;.2652,1.2359,2.3333;-.9266,2.5006,1.9179;2.6278,3.2204,1.4286;2.7137,2.5717,-.2143;2.6076,1.4576,1.1749;2.7729,-2.1628,2.1054;4.0523,-1.2422,-1.8863;5.6903,-2.055,-.1498;5.1014,-2.5725,1.4428;4.7827,-3.5577,.0131; 0.3602382 0.2180382 0.1708244 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= 890 RedAO= T EigKep= 1.01D-06 NBF= 890 NBsUse= 888 1.00D-06 EigRej= 7.17D-07 NBFU= 888 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= 995 995 995 995 995 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2465.72631709477 -2465.84262169445 -0.116304599678 -2465.83785912249 0.004762571955 -2465.84597873814 -0.008119615651 -2465.84614596499 -0.000167226847 -2465.84616715441 -0.000021189418 -2465.84617066864 -0.000003514230 -2465.84617099373 -0.000000325091 -2465.84617102495 -0.000000031221 -2465.84617102747 -0.000000002518 -2465.84617102751 -0.000000000039 -2465.84617102781 -0.000000000297 -2465.84617103 12 2.459075975638e+03 -1.035985240291e+04 3.170920744309e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413544464 LenY= 1412535444 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. PT19648.900S 2024-09-19T17:06:49.000 -101.58520 -101.57838 -89.08144 -88.91569 -24.73027 -19.14164 -19.14058 -14.38696 -14.36900 -10.40738 -10.22268 -10.20034 -10.19986 -10.19139 -10.18314 -10.18252 -10.17722 -10.17708 -10.16028 -9.49982 -9.49338 -8.13437 -7.99728 -7.26407 -7.25775 -7.25477 -7.25452 -7.24813 -7.24803 -6.09825 -6.09696 -6.09652 -5.96212 -5.95807 -5.95027 -1.27325 -1.13977 -1.02676 -0.96841 -0.94930 -0.91795 -0.86461 -0.85517 -0.78866 -0.76178 -0.75717 -0.72605 -0.71613 -0.68534 -0.65601 -0.62286 -0.61675 -0.58191 -0.55516 -0.55073 -0.53947 -0.53584 -0.52297 -0.50169 -0.48716 -0.48106 -0.46817 -0.46174 -0.45478 -0.43958 -0.43033 -0.42656 -0.42089 -0.41558 -0.41418 -0.40582 -0.39075 -0.38852 -0.38742 -0.37087 -0.36760 -0.36351 -0.35820 -0.35652 -0.34961 -0.34893 -0.34279 -0.33368 -0.33044 -0.29579 -0.29061 -0.26898 -0.26489 -0.25317 -0.05304 -0.04648 -0.02998 -0.02568 -0.00371 0.00250 0.00468 0.01185 0.01825 0.02067 0.03188 0.03416 0.03787 0.04145 0.04566 0.05018 0.05554 0.05760 0.05861 0.06370 0.06852 0.07057 0.07362 0.07534 0.07825 0.07930 0.08228 0.08582 0.08987 0.09545 0.09789 0.10220 0.10502 0.10644 0.11098 0.11472 0.11981 0.12286 0.12827 0.13089 0.13424 0.13720 0.14156 0.14578 0.14624 0.14826 0.15077 0.15487 0.15843 0.16148 0.16759 0.16944 0.17788 0.18051 0.18204 0.18693 0.18841 0.19473 0.19660 0.19952 0.20261 0.20396 0.20700 0.20995 0.21354 0.21802 0.22124 0.22250 0.22602 0.23017 0.23110 0.23566 0.23832 0.24335 0.24580 0.24705 0.25166 0.25274 0.25595 0.25948 0.26173 0.26353 0.26956 0.27686 0.28083 0.28199 0.28407 0.28777 0.29029 0.29477 0.30085 0.30165 0.30683 0.31038 0.31583 0.31808 0.32025 0.32365 0.32896 0.33221 0.33392 0.33808 0.33911 0.34345 0.34849 0.35429 0.35830 0.36174 0.36413 0.36565 0.36966 0.37300 0.37686 0.38057 0.38324 0.39135 0.39479 0.40030 0.40604 0.40922 0.41141 0.41392 0.42260 0.42505 0.42643 0.43329 0.43448 0.44208 0.45063 0.45820 0.45922 0.46333 0.46884 0.47303 0.47942 0.48437 0.48889 0.49358 0.49586 0.50006 0.50377 0.50557 0.50787 0.51154 0.52094 0.52764 0.53004 0.53386 0.54055 0.54681 0.54977 0.55192 0.55675 0.55893 0.56326 0.56770 0.57260 0.57517 0.58073 0.58890 0.59519 0.59776 0.60227 0.60368 0.60950 0.61380 0.61561 0.61999 0.62607 0.62669 0.63855 0.63958 0.64575 0.65112 0.65770 0.66359 0.66834 0.67536 0.67759 0.68484 0.68898 0.69521 0.70059 0.70571 0.71988 0.72478 0.73360 0.73475 0.73900 0.74610 0.75600 0.75776 0.76114 0.76720 0.77499 0.78469 0.78992 0.79572 0.80446 0.81280 0.82093 0.82244 0.82635 0.83382 0.83594 0.83980 0.84624 0.84984 0.86172 0.86317 0.86827 0.87612 0.88690 0.89831 0.89996 0.90771 0.91028 0.91922 0.92294 0.93030 0.93813 0.94416 0.94806 0.95634 0.96709 0.96918 0.97207 0.97756 0.98377 0.99308 0.99649 1.00762 1.01507 1.01973 1.03188 1.03431 1.04239 1.04647 1.05810 1.06441 1.06982 1.07450 1.08099 1.08326 1.09306 1.10171 1.10483 1.10561 1.11615 1.11956 1.12448 1.13213 1.13674 1.13982 1.14385 1.14889 1.15223 1.15884 1.16149 1.16698 1.17180 1.17454 1.17800 1.18268 1.19098 1.19323 1.19655 1.20121 1.20816 1.21150 1.21435 1.22136 1.22712 1.23060 1.23467 1.23815 1.24533 1.25108 1.25334 1.25731 1.26382 1.26762 1.27848 1.28372 1.28664 1.29009 1.29800 1.30617 1.30770 1.30879 1.31506 1.31730 1.32036 1.33267 1.34123 1.34945 1.35406 1.35921 1.36440 1.36795 1.37154 1.37251 1.38233 1.39317 1.39636 1.40376 1.40864 1.41264 1.41569 1.42964 1.43831 1.44203 1.44557 1.45331 1.45546 1.46120 1.46261 1.47826 1.48562 1.49284 1.49494 1.51149 1.51653 1.52376 1.53151 1.54937 1.56005 1.56487 1.57277 1.57477 1.58587 1.59885 1.61245 1.62441 1.62807 1.63031 1.63560 1.64750 1.65271 1.66894 1.68195 1.68698 1.68749 1.70335 1.70748 1.70977 1.71799 1.73012 1.73634 1.74266 1.77124 1.77775 1.78426 1.79719 1.80609 1.80781 1.81115 1.83136 1.83831 1.84692 1.86743 1.87608 1.88803 1.90807 1.91153 1.92442 1.92728 1.93790 1.94955 1.96395 1.97117 1.97508 1.98026 1.99278 1.99666 2.00398 2.01765 2.02670 2.03113 2.04007 2.04877 2.06098 2.06570 2.07838 2.08590 2.09179 2.09775 2.10632 2.11002 2.11487 2.12089 2.12913 2.13677 2.14462 2.15054 2.15994 2.18009 2.18703 2.19271 2.20176 2.20701 2.21530 2.22787 2.23754 2.24320 2.26248 2.27614 2.28420 2.29017 2.30341 2.30502 2.31133 2.32970 2.33381 2.34647 2.36358 2.38457 2.39181 2.40136 2.40932 2.42067 2.42641 2.43662 2.45452 2.46353 2.47579 2.47927 2.49211 2.50498 2.51617 2.51827 2.55430 2.58823 2.59791 2.60869 2.61649 2.64494 2.67080 2.68753 2.69010 2.70280 2.70355 2.71112 2.72001 2.73342 2.74080 2.74757 2.76384 2.78362 2.79232 2.81672 2.82656 2.83020 2.84007 2.85690 2.86203 2.86929 2.87975 2.88482 2.89256 2.90088 2.91563 2.93160 2.93561 2.95255 2.95555 2.96797 2.97522 2.99014 3.00058 3.00759 3.01761 3.02982 3.03457 3.04781 3.07489 3.09819 3.10964 3.13712 3.14458 3.14896 3.16233 3.16723 3.17357 3.19504 3.20038 3.22134 3.22561 3.23938 3.24421 3.26233 3.28363 3.28925 3.29282 3.29899 3.31318 3.31594 3.32425 3.33232 3.34377 3.34882 3.36640 3.37201 3.38455 3.38783 3.39540 3.41067 3.41318 3.42389 3.43118 3.44238 3.45911 3.47489 3.49438 3.49641 3.50904 3.52082 3.52725 3.54371 3.54579 3.55775 3.56816 3.58102 3.59242 3.59694 3.61472 3.61969 3.63474 3.64732 3.65042 3.66038 3.66792 3.67678 3.70856 3.71734 3.72396 3.73106 3.73914 3.74442 3.75253 3.75693 3.76633 3.79613 3.80856 3.82648 3.84646 3.85608 3.87594 3.92873 3.93055 3.93819 3.95145 3.95735 3.98254 3.99447 4.00172 4.02047 4.07898 4.10429 4.11154 4.14700 4.15022 4.17292 4.18676 4.21708 4.22873 4.24739 4.26383 4.29612 4.31198 4.32192 4.33085 4.33639 4.34006 4.35267 4.35798 4.36645 4.37225 4.38851 4.39851 4.41334 4.41677 4.42534 4.43856 4.45925 4.47575 4.49075 4.50000 4.50576 4.52007 4.53366 4.55545 4.56391 4.56574 4.58084 4.59169 4.59737 4.61033 4.62725 4.63676 4.65997 4.67432 4.69693 4.70661 4.72235 4.73188 4.73928 4.75412 4.77713 4.79092 4.81003 4.83417 4.83784 4.84410 4.86273 4.87299 4.88548 4.92420 4.94522 4.95752 4.96415 4.99383 5.01447 5.02898 5.03542 5.06265 5.06589 5.08175 5.08657 5.11865 5.12733 5.13958 5.14322 5.15241 5.16185 5.19174 5.20930 5.21177 5.22691 5.24635 5.25234 5.27100 5.28968 5.29372 5.31677 5.32719 5.36837 5.37740 5.40081 5.42702 5.44587 5.48068 5.53747 5.62670 5.65254 5.67757 5.70017 5.74548 5.75645 5.76596 5.78601 5.79126 5.79724 5.81043 5.82738 5.83322 5.84082 5.87374 5.89562 5.90672 5.97922 5.99936 6.01141 6.08021 6.18524 6.24337 6.52752 6.56017 6.58878 6.59722 6.60414 6.61247 6.69678 6.70905 6.71067 6.81171 6.89552 6.90816 7.11801 7.15480 7.18860 7.20220 7.20540 7.27341 7.30847 7.32074 7.32873 7.33235 7.33965 7.34751 7.35248 7.36160 7.39000 7.40299 7.41443 7.43108 7.46896 7.48222 7.49633 7.54482 7.57698 7.63595 7.64269 7.68582 7.77338 7.79208 7.81087 7.84258 7.87277 7.91002 7.93712 7.94860 7.96309 7.97160 7.99878 8.01130 8.06760 8.07856 8.09517 8.12101 8.15522 8.18736 8.27601 8.33713 8.34601 8.46308 8.50082 8.53251 8.66493 9.17945 9.38114 9.96244 10.04419 10.38293 10.41706 10.49113 10.50315 10.59362 10.68326 10.72148 10.95647 11.06196 11.17221 14.35154 14.36180 14.38085 14.39637 14.45306 14.46463 14.49295 14.51627 14.66999 14.77582 17.51615 17.81936 17.86800 17.93476 17.97879 18.22661 19.31506 19.33912 19.41520 19.42797 19.64638 23.85141 24.06654 24.34356 24.34529 24.43455 24.95260 25.00219 25.35906 25.42539 25.79167 26.08309 26.13536 26.43039 26.55967 27.86971 28.10901 35.85287 35.90867 50.08659 50.18009 66.96959 189.64940 190.27036 216.00136 216.08708 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl S S F O O N N C C C C C C C C C C H H H H H H H H H H H H H -0.327689 -0.322914 0.755129 -0.239153 -0.159134 -0.668135 -0.668007 0.312758 -0.477225 0.392496 -0.329264 -0.157158 0.584210 -0.086453 -0.225331 -0.437168 -0.387500 -0.634431 0.848500 0.175411 0.159956 0.162579 0.202151 0.179560 0.164584 0.180700 0.211979 0.149294 0.150197 0.157280 0.151141 0.181637 -0.00000 6.6352 -2.8249 5.5099 9.0755 -127.0927 -147.5251 -134.3302 0.0234 2.9124 13.7015 9.2233 -11.2091 1.9858 0.0234 2.9124 13.7015 39.1930 -15.4822 26.1505 22.0660 -31.7704 0.9859 -1.3661 -1.9952 44.6864 -1.8348 -4673.2273 -2704.2563 -1075.1524 -20.8358 -17.8532 79.5827 79.7266 -6.1085 33.6248 -1179.9635 -972.0154 -616.5503 30.9765 37.6535 -4.4887 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 ALCAMI 2024-09-19T00:00:00.000 0 Single Point tolylfluanid CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2465.846171 RMSD=5.699e-09 Dipole=-2.7644376,-1.1936961,-1.9188661 Quadrupole=7.0803081,-9.658255,2.5779469,-0.8500034,1.6722839,-9.4464836 PG=C01 [X(C10H13Cl2F1N2O2S2)] 0 3.6440500204 -1.9709498125 0.4162866496 0 2.5446922622 -0.0366482678 -1.539556585 0 -0.0895727851 2.038253145 0.5050405894 0 1.3198748274 -0.4626806276 1.2342820595 0 1.3894533642 -2.1692159671 -0.794619278 0 1.2906857514 2.4867973737 0.3491492785 0 -0.8420732563 2.4727063349 1.6842223387 0 -0.0163959799 0.2993562697 0.5019857175 0 -0.949082558 2.4782988735 -0.8302416908 0 -1.2837890162 -0.3961205703 0.4271942752 0 -1.6078356137 -1.066884782 -0.7497346008 0 -2.1713523478 -0.3862520171 1.5029993964 0 -3.7468299956 -1.7120082207 0.2090179006 0 -0.3587401801 2.1269754775 -2.1353384193 0 -2.425407225 2.4124863011 -0.7901420825 0 -2.8326851944 -1.7201507265 -0.8518499524 0 -3.3953460045 -1.0365085878 1.3856119632 0 -5.0635562558 -2.4355335866 0.1029731605 0 2.1582063706 -1.1961650003 -0.2359908519 0 -0.9088581085 -1.0693037258 -1.5760882745 0 -1.908564546 0.1368434562 2.4137750221 0 -0.8392220322 2.760560131 -2.8810600159 0 -0.5326249995 1.0790184818 -2.3889526886 0 0.7072592851 2.3405472206 -2.1368647491 0 -2.7942129512 3.174899656 -1.4773034226 0 -2.7873846083 2.6407575945 0.2085483135 0 -2.7914988564 1.4332523966 -1.1045576714 0 -3.0851346003 -2.2368668077 -1.7714539499 0 -4.0889930258 -1.0192435888 2.2194035908 0 -5.8498999825 -1.9088105723 0.6487057901 0 -5.3739835432 -2.5462328274 -0.9380995735 0 -4.9834655745 -3.4398589831 0.5332460483