Gaussian 16 GINC-HAMILTON20 ALCAMI Optimization Ethiprole CONF3 gas EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 100 100 606 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C13H9Cl2F3N4OS)] C1[X(C13H9Cl2F3N4OS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 388.13150959999984 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;8;9;10;11;7;3;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4259,2.0389,1.5519;-.7012,-1.8427,-2.1368;4.3824,-.7605,.3467;-5.4546,.966,.8503;-5.589,-.1717,-.9719;-5.2827,-1.1787,.9043;4.0778,-1.6086,1.5564;.6737,.1441,-.4464;1.2071,.7687,-1.5071;1.2641,-1.2075,1.4312;4.2134,1.4766,-3.0663;1.5938,-.4586,.354;2.8141,-.1993,-.2394;-.7189,.1014,-.288;2.4943,.551,-1.3927;-1.3578,.9378,.6183;-1.4812,-.7924,-1.0363;-3.4725,.0076,.0207;5.0047,.8359,.9837;-2.7323,.8954,.7831;-2.8557,-.8385,-.8903;4.1782,1.3725,2.1311;-4.9626,-.0887,.202;3.4203,1.0711,-2.338;6.0327,.6311,1.2905;5.0467,1.5178,.1313;-3.2039,1.5592,1.4928;-3.4287,-1.5349,-1.4867;2.0729,-1.5564,1.9306;.4982,-.9003,2.0058;4.1274,.6503,2.9438;4.6329,2.2829,2.5206;3.1639,1.6171,1.8165; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488821/Gau-2714306.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488821/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 Ethiprole CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 32 19 19 19 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 6 8 8 8 9 10 10 10 11 12 13 14 14 15 16 17 18 18 18 19 19 19 20 21 22 22 22 16 17 7 13 19 23 23 23 9 12 14 15 12 29 30 24 13 15 16 17 24 20 21 20 21 23 22 25 26 27 28 31 32 33 1.7183 1.7096 1.5084 1.7658 1.828 1.3322 1.3331 1.3357 1.3415 1.3604 1.4022 1.3104 1.3527 1.0126 1.0055 1.1506 1.3815 1.4125 1.3889 1.3928 1.4219 1.3851 1.3831 1.3846 1.3879 1.5042 1.5124 1.0922 1.0924 1.0801 1.0812 1.0884 1.0896 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 9 9 12 8 12 12 29 8 8 10 3 3 12 8 8 16 9 9 13 1 1 14 2 2 14 20 20 21 3 3 3 22 22 25 16 16 18 17 17 18 19 19 19 31 31 32 4 4 4 5 5 6 3 3 3 8 8 8 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 13 19 19 12 14 14 15 29 30 30 10 13 13 12 15 15 16 17 17 13 24 24 14 20 20 14 21 21 21 23 23 22 25 26 25 26 26 18 27 27 18 28 28 31 32 33 32 33 33 5 6 18 6 18 18 105.398 106.2767 98.0726 113.7351 119.8961 126.283 104.1367 112.8809 118.1366 115.5828 123.2941 105.1594 131.4014 125.6073 129.8639 104.5019 120.8119 120.1567 119.0301 112.4546 121.3938 126.1291 119.4045 119.5516 121.0437 119.3682 120.0597 120.5714 120.9811 120.2809 118.7051 112.844 104.7467 106.639 111.5766 113.0457 107.4604 118.9877 119.5108 121.4985 119.3814 119.3349 121.2835 110.8866 109.8532 111.6672 107.8789 108.7227 107.7032 107.7143 107.5605 111.9514 107.4333 111.3055 110.6739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 11 11 24 24 15 15 19 19 -1 -2 177.2255 estimate D2E/DX2|estimate D2E/DX2 181.0349 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 7 7 19 19 7 7 7 13 13 13 12 14 9 9 14 14 9 9 12 12 8 8 29 29 30 30 8 8 10 10 3 3 12 12 8 8 17 17 8 8 16 16 1 1 14 14 2 2 14 14 21 21 23 23 20 20 23 23 20 20 20 21 21 21 3 3 3 25 25 25 26 26 26 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 13 19 19 19 19 19 19 9 9 12 12 12 12 14 14 14 14 15 15 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 12 15 12 15 22 25 26 22 25 26 15 15 10 13 10 13 16 17 16 17 13 24 8 13 8 13 3 15 3 15 9 24 9 24 1 20 1 20 2 21 2 21 18 27 18 27 18 28 18 28 16 27 16 27 17 28 17 28 4 5 6 4 5 6 31 32 33 31 32 33 31 32 33 2.5938 -175.2231 -106.838 75.3451 -44.7665 76.8021 -169.464 63.9442 -174.4872 -60.7533 0.6367 -176.204 -176.0189 0.0513 0.5832 176.6534 -102.6581 77.7734 80.9301 -98.6384 -1.083 -179.4565 -178.1727 6.8867 -38.9555 146.1039 -178.9373 -0.6679 -3.3172 174.9521 179.3036 -2.4154 1.1368 179.4178 0.1343 -179.6993 179.7075 -0.1261 0.5162 -179.7737 -179.0599 0.6502 179.7318 0.3514 -0.4349 -179.8153 179.1063 -0.7513 -0.6019 179.5405 0.4865 179.8542 178.372 -2.2603 0.0267 179.8815 -177.8914 1.9633 16.8329 137.4503 -103.1519 -165.2339 -44.6165 74.7812 56.6288 175.782 -64.7899 -60.9919 58.1613 177.5894 177.7515 -63.0953 56.3327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 630 A 606 A 984 630 2602.4221442762 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 606 RedAO= T EigKep= 2.06D-06 NBF= 606 NBsUse= 601 1.00D-06 EigRej= 9.03D-07 NBFU= 601 Berny optimization. local minimum Step number 21 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00364 0.00440 0.00522 0.00723 0.00899 0.01676 0.01711 0.01776 0.02045 0.02104 0.02209 0.02233 0.02266 0.02275 0.02281 0.02285 0.02292 0.02296 0.02375 0.02946 0.03454 0.04322 0.04979 0.05713 0.05863 0.07858 0.09277 0.09553 0.09764 0.10722 0.10974 0.12753 0.14750 0.15781 0.15978 0.15998 0.16000 0.16011 0.16084 0.16419 0.20519 0.22651 0.23467 0.23713 0.23908 0.24568 0.24876 0.24972 0.24993 0.24999 0.25020 0.25061 0.25224 0.25433 0.25763 0.26468 0.26754 0.27604 0.29618 0.31315 0.31894 0.33093 0.34277 0.34447 0.34570 0.34752 0.34921 0.35017 0.35624 0.35873 0.36152 0.41284 0.42849 0.43561 0.43750 0.45456 0.45671 0.46506 0.47264 0.47516 0.47820 0.48513 0.50050 0.51611 0.53577 0.56298 0.56531 0.58480 0.58687 0.63179 0.71725 1.34385 -4.68126128e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.29946 3.28304 2.88828 3.39296 3.50819 2.54931 2.54691 2.55949 2.57783 2.59322 2.67338 2.50931 2.57647 1.92397 1.90717 2.18212 2.62736 2.68592 2.64667 2.64785 2.68879 2.62561 2.62799 2.62981 2.62874 2.85418 2.87285 2.06539 2.06642 2.04286 2.04283 2.06302 2.06495 2.06394 1.82473 1.85695 1.70779 1.97947 2.09337 2.21033 1.81338 1.96524 2.04527 2.02444 2.15272 1.83956 2.28895 2.18132 2.27161 1.83025 2.10480 2.10371 2.07467 1.96198 2.11638 2.20424 2.08806 2.08191 2.11322 2.09169 2.08537 2.10610 2.12002 2.07819 2.08385 1.96805 1.80713 1.84350 1.95719 1.98406 1.89185 2.07315 2.09840 2.11152 2.07914 2.09442 2.10963 1.92604 1.91634 1.94147 1.89293 1.89705 1.88893 1.87956 1.86747 1.95165 1.86926 1.95437 1.93709 3.07819 3.16153 -0.03212 3.11032 -1.93938 1.20306 -0.78832 1.33098 -2.96509 1.09231 -3.07158 -1.08446 0.01438 -3.12215 -3.08923 -0.00798 0.04689 3.12815 -1.76302 1.37648 1.38436 -1.75932 -0.01518 -3.12223 -3.03677 0.18211 -0.62177 2.59710 3.14071 -0.00155 -0.06783 3.07310 -3.13143 -0.02647 0.01088 3.11584 -0.00685 3.13508 3.13680 -0.00446 0.02060 -3.12772 -3.12305 0.01182 3.13606 0.01066 -0.00587 -3.13126 3.12623 -0.01669 -0.00866 3.13161 0.00921 3.13448 3.09953 -0.05839 -0.00201 3.14092 -3.09217 0.05076 0.57139 2.68270 -1.51251 -2.62040 -0.50909 1.57889 0.95270 3.03839 -1.15435 -1.07907 1.00661 3.09706 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2.18134 2.27157 1.83027 2.10481 2.10372 2.07465 1.96196 2.11641 2.20423 2.08805 2.08189 2.11324 2.09169 2.08535 2.10612 2.12002 2.07818 2.08386 1.96807 1.80716 1.84347 1.95718 1.98405 1.89185 2.07314 2.09841 2.11152 2.07913 2.09444 2.10962 1.92604 1.91632 1.94147 1.89294 1.89705 1.88894 1.87956 1.86746 1.95164 1.86927 1.95438 1.93709 3.07819 3.16158 -0.03185 3.11056 -1.93913 1.20328 -0.78841 1.33090 -2.96517 1.09222 -3.07165 -1.08454 0.01446 -3.12224 -3.08929 -0.00806 0.04702 3.12825 -1.76302 1.37649 1.38416 -1.75951 -0.01523 -3.12227 -3.03708 0.18183 -0.62213 2.59678 3.14074 -0.00150 -0.06783 3.07312 -3.13141 -0.02646 0.01088 3.11583 -0.00682 3.13509 3.13681 -0.00446 0.02060 -3.12773 -3.12303 0.01182 3.13605 0.01064 -0.00586 -3.13127 3.12622 -0.01668 -0.00865 3.13163 0.00920 3.13448 3.09954 -0.05837 -0.00202 3.14090 -3.09219 0.05073 0.57156 2.68286 -1.51232 -2.62021 -0.50891 1.57909 0.95282 3.03850 -1.15424 -1.07899 1.00670 3.09714 3.05056 -1.14694 0.94350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.001018 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.375294e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 6 8 8 8 9 10 10 10 11 12 13 14 14 15 16 17 18 18 18 19 19 19 20 21 22 22 22 16 17 7 13 19 23 23 23 9 12 14 15 12 29 30 24 13 15 16 17 24 20 21 20 21 23 22 25 26 27 28 31 32 33 1.746 1.7373 1.5284 1.7955 1.8565 1.349 1.3478 1.3544 1.3641 1.3723 1.4147 1.3279 1.3634 1.0181 1.0092 1.1547 1.3903 1.4213 1.4006 1.4012 1.4228 1.3894 1.3907 1.3916 1.3911 1.5104 1.5202 1.093 1.0935 1.081 1.081 1.0917 1.0927 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 13 9 9 12 8 12 12 29 8 8 10 3 3 12 8 8 16 9 9 13 1 1 14 2 2 14 20 20 21 3 3 3 22 22 25 16 16 18 17 17 18 19 19 19 31 31 32 4 4 4 5 5 6 3 3 3 8 8 8 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 13 19 19 12 14 14 15 29 30 30 10 13 13 12 15 15 16 17 17 13 24 24 14 20 20 14 21 21 21 23 23 22 25 26 25 26 26 18 27 27 18 28 28 31 32 33 32 33 33 5 6 18 6 18 18 104.5493 106.3953 97.8494 113.4154 119.9415 126.6424 103.8992 112.5999 117.1852 115.992 123.3418 105.3991 131.1474 124.9807 130.1539 104.8654 120.5964 120.5338 118.8697 112.4133 121.2597 126.2934 119.6369 119.2845 121.0786 119.8452 119.4828 120.6709 121.4682 119.0717 119.3957 112.761 103.5411 105.6246 112.1388 113.6782 108.3951 118.7825 120.2295 120.9814 119.1258 120.0015 120.8726 110.3539 109.7983 111.2381 108.4568 108.6928 108.2279 107.6908 106.9983 111.8214 107.1007 111.9774 110.9869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 11 24 15 19 -1 176.3674 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 7 7 19 19 7 7 7 13 13 13 12 14 9 9 14 14 9 9 12 12 8 8 29 29 30 30 8 8 10 10 3 3 12 12 8 8 17 17 8 8 16 16 1 1 14 14 2 2 14 14 21 21 23 23 20 20 23 23 20 20 20 21 21 21 3 3 3 25 25 25 26 26 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 13 13 13 13 19 19 19 19 19 19 9 9 12 12 12 12 14 14 14 14 15 15 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 12 15 12 15 22 25 26 22 25 26 15 15 10 13 10 13 16 17 16 17 13 24 8 13 8 13 3 15 3 15 9 24 9 24 1 20 1 20 2 21 2 21 18 27 18 27 18 28 18 28 16 27 16 27 17 28 17 28 4 5 6 4 5 6 31 32 33 31 32 33 31 32 -1.8403 178.208 -111.1183 68.93 -45.1674 76.2593 -169.8872 62.5847 -175.9886 -62.1351 0.8239 -178.8861 -177.0 -0.4571 2.6868 179.2297 -101.0137 78.8666 79.318 -100.8018 -0.8698 -178.8907 -173.9939 10.4339 -35.625 148.8028 179.9495 -0.0887 -3.8863 176.0755 -179.4175 -1.5166 0.6235 178.5244 -0.3924 179.6267 179.7254 -0.2555 1.1803 -179.205 -178.9375 0.6773 179.6828 0.6108 -0.3362 -179.4083 179.1201 -0.9561 -0.4961 179.4278 0.5274 179.5922 177.5899 -3.3453 -0.1154 179.9615 -177.1686 2.9083 32.7381 153.7072 -86.6603 -150.1376 -29.1685 90.464 54.5859 174.0866 -66.1395 -61.8262 57.6746 177.4484 174.7786 -65.7206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0446152896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.13150959999984 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C13H9Cl2F3N4OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.13150959999984 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;8;9;10;11;7;3;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3894,-2.3106,1.0377;-.9648,2.7971,-.7386;4.3042,.1052,-1.0292;-5.5314,-1.1932,.8814;-5.7614,.8338,.12;-5.4155,-.8136,-1.2552;3.953,-.7144,-2.2705;.5747,.4086,.2186;1.1336,1.0734,1.2705;1.1529,-.6575,-1.8618;4.1966,2.1078,2.5606;1.4942,-.0239,-.7037;2.7279,.3979,-.221;-.8277,.2321,.1595;2.4322,1.0742,.9937;-1.4082,-.9903,.5203;-1.6599,1.2789,-.2589;-3.5874,-.1109,.0659;5.0048,-1.0898,.2068;-2.7848,-1.1722,.4734;-3.0401,1.1138,-.3023;4.188,-2.3671,.3182;-5.0798,-.3178,-.0403;3.3757,1.6647,1.88;6.0155,-1.2783,-.164;5.0796,-.5331,1.145;-3.219,-2.1186,.7641;-3.6726,1.9317,-.618;1.9639,-.993,-2.3778;.36,-1.2811,-1.8298;4.0708,-2.8298,-.6636;4.697,-3.0757,.9761;3.1969,-2.1681,.7319; 0.3877001 0.0989419 0.0922224 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= 611 611 611 611 611 MxSgAt= 33 MxSgA2= 33. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 606 RedAO= T EigKep= 2.10D-06 NBF= 606 NBsUse= 601 1.00D-06 EigRej= 9.62D-07 NBFU= 601 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= 615 615 615 615 615 MxSgAt= 33 MxSgA2= 33. 1 -9.53461613e-01 -1.55300874e+00 -3.41233429e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 16 9 9 9 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.007056468 0.009476863 0.008270820 0.005297309 -0.009922442 -0.009686082 0.012634916 -0.000639475 -0.013357724 -0.005971453 0.011617342 0.007612320 -0.007692963 -0.001683415 -0.013410871 -0.004799918 -0.013104173 0.008273753 -0.004521714 -0.009869695 0.013553633 -0.007994337 -0.001955241 0.005450656 -0.009112395 0.010225537 -0.013449763 -0.001922347 -0.006276046 0.006149516 0.006755361 0.003250841 -0.005642134 0.002144894 -0.000608459 0.001897065 0.000015843 -0.000946824 -0.000270474 -0.003094673 -0.000334990 0.000785123 0.017212680 0.002398810 -0.006381385 -0.003665048 -0.002525643 -0.001608865 -0.003739972 0.002532057 0.002574305 0.002017601 0.000373791 -0.000783065 0.004906262 0.006628205 0.000641537 -0.003179087 0.003274000 0.003788477 -0.004070287 -0.003490827 -0.002748343 -0.001627256 0.002843854 0.003480584 0.011821361 0.002525769 -0.001492137 -0.005356101 -0.001989507 0.004084754 0.000654585 -0.001538305 0.000137996 -0.000699733 -0.000207276 -0.001716133 -0.001354488 -0.000024586 -0.000040543 -0.001142190 0.000148620 0.000145960 0.003204354 -0.001403177 0.002121160 -0.002892689 0.001328343 0.000930638 -0.000311812 -0.002024251 0.000946370 0.001139236 0.001978033 0.000591107 -0.001712410 -0.000057734 -0.000848255 0.017212680 0.005743421 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2413.49628369009 -2413.49628478498 -0.000001094895 -2413.49628474938 0.000000035600 -2413.49628480808 -0.000000058694 -2413.49628480967 -0.000000001597 -2413.49628481016 -0.000000000489 -2413.49628481014 0.000000000025 -2413.49628481043 -0.000000000293 -2413.49628481033 0.000000000102 -2413.49628481 9 2.406880656935e+03 -1.085807157992e+04 3.457583950406e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414772225 LenY= 1414374695 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) PT119103.900S 2024-09-17T07:41:35.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl S F F F O N N N N C C C C C C C C C C C C C H H H H H H H H H 0.339582 0.310850 0.862415 -0.126290 -0.076726 -0.052254 -0.479914 0.523277 -0.096961 -0.445201 -0.190846 0.040428 -0.353744 0.227943 1.412054 -0.355880 -0.235581 -0.854101 -0.612059 -0.429273 -0.133868 -0.506664 1.053182 -1.664577 0.215157 0.211604 0.168632 0.170159 0.322899 0.250019 0.183907 0.161626 0.160205 -0.00000 -101.60156 -101.59292 -88.97738 -24.74442 -24.74410 -24.73988 -19.10631 -14.43691 -14.37572 -14.35676 -14.33589 -10.46487 -10.30023 -10.29768 -10.29683 -10.28905 -10.26501 -10.25986 -10.24528 -10.24386 -10.23207 -10.22371 -10.22158 -10.18607 -9.51622 -9.50752 -8.05359 -7.28109 -7.27252 -7.27100 -7.27039 -7.26225 -7.26160 -6.01661 -6.01500 -6.00920 -1.35031 -1.26404 -1.25904 -1.10604 -1.03476 -0.97091 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0.17019 0.17598 0.17885 0.18262 0.18478 0.18890 0.18922 0.19549 0.19642 0.20038 0.20275 0.20558 0.20638 0.21189 0.21407 0.21562 0.22016 0.22447 0.22904 0.23183 0.23474 0.23644 0.24267 0.24717 0.24916 0.25102 0.25559 0.26102 0.26246 0.26413 0.26486 0.26985 0.27225 0.27342 0.27761 0.28174 0.28872 0.28996 0.29399 0.29722 0.30132 0.30703 0.30824 0.30907 0.31597 0.31802 0.32358 0.32465 0.32903 0.33302 0.33520 0.34208 0.34455 0.34719 0.35437 0.35970 0.36477 0.37090 0.37382 0.38057 0.38152 0.38689 0.39233 0.39584 0.40110 0.40518 0.41174 0.41528 0.42227 0.42953 0.43450 0.43998 0.44591 0.45115 0.45529 0.45784 0.46578 0.47244 0.47462 0.47941 0.48378 0.49047 0.49803 0.50228 0.51573 0.53158 0.53747 0.54597 0.55201 0.55544 0.56690 0.57839 0.58737 0.59498 0.59508 0.59717 0.60023 0.60996 0.61745 0.63103 0.63171 0.63933 0.64670 0.65191 0.65660 0.66379 0.66613 0.67181 0.67620 0.68666 0.69350 0.69660 0.69988 0.70464 0.72069 0.72360 0.72685 0.73804 0.74672 0.74925 0.75488 0.76888 0.78280 0.79074 0.79560 0.80593 0.81392 0.81801 0.82179 0.82583 0.84103 0.84427 0.84459 0.85182 0.86183 0.86738 0.87027 0.87444 0.88396 0.88857 0.88887 0.89562 0.90872 0.91415 0.92345 0.92508 0.93474 0.94265 0.95092 0.95348 0.96038 0.96297 0.96833 0.97191 0.97961 0.98913 0.99292 0.99762 1.01039 1.01701 1.03048 1.03564 1.03842 1.04726 1.05397 1.05727 1.06518 1.06709 1.09127 1.09288 1.11570 1.12671 1.13702 1.14809 1.16497 1.17938 1.19246 1.21109 1.21832 1.23016 1.24154 1.25240 1.26070 1.26788 1.27450 1.28395 1.28507 1.30814 1.31934 1.32860 1.33287 1.33459 1.35592 1.36358 1.37571 1.38545 1.39957 1.40207 1.40789 1.40876 1.42887 1.43264 1.44605 1.46025 1.46563 1.47382 1.48024 1.48845 1.49872 1.51463 1.52693 1.52986 1.53820 1.54307 1.55068 1.55844 1.56227 1.57369 1.59008 1.60154 1.60899 1.61909 1.62618 1.63742 1.64254 1.65473 1.66745 1.67266 1.67860 1.69677 1.70804 1.71557 1.72810 1.73475 1.75222 1.76330 1.78861 1.79126 1.79882 1.82151 1.82806 1.83227 1.84273 1.85429 1.87217 1.87395 1.89126 1.90391 1.92323 1.92847 1.93226 1.93689 1.94566 1.96326 1.96900 1.97559 1.99350 2.03179 2.05049 2.05776 2.06232 2.06804 2.07899 2.08873 2.09298 2.09882 2.11352 2.13548 2.14336 2.14666 2.16076 2.17452 2.18071 2.18992 2.23426 2.25336 2.26935 2.27820 2.28154 2.29457 2.30638 2.31410 2.33083 2.35800 2.36671 2.42592 2.45556 2.46781 2.49544 2.50676 2.51749 2.52353 2.53715 2.54531 2.56280 2.57950 2.58428 2.59494 2.59820 2.60598 2.62475 2.63666 2.65130 2.66957 2.67481 2.68375 2.68919 2.69545 2.71386 2.71929 2.75043 2.75707 2.76885 2.77713 2.78497 2.78882 2.80678 2.82558 2.82936 2.83691 2.85383 2.85872 2.86763 2.87952 2.89189 2.90068 2.92386 2.93525 2.95062 2.95631 2.97455 2.98776 2.99976 3.01320 3.04422 3.07486 3.08440 3.09116 3.11101 3.12727 3.13734 3.14823 3.15795 3.20673 3.22881 3.29747 3.30958 3.31666 3.34283 3.37490 3.38035 3.45615 3.47649 3.51690 3.54423 3.66991 3.68151 3.69018 3.71432 3.72274 3.72559 3.73066 3.74357 3.75290 3.76126 3.79690 3.81444 3.82099 3.83278 3.89326 3.89699 3.90330 3.92387 3.97998 4.00251 4.01841 4.02996 4.04128 4.06328 4.09196 4.11266 4.15294 4.15340 4.17812 4.24582 4.57339 4.62691 4.65911 4.75595 4.79570 4.88816 4.91488 4.96063 5.06598 5.10061 5.16374 5.17988 5.39486 6.30423 6.31387 6.34216 6.34983 6.36541 6.37635 6.44360 6.71106 6.72549 8.04235 9.80379 9.81415 17.36826 17.44164 17.50537 23.42533 23.53971 23.65122 23.82030 23.83218 23.87973 23.88680 23.95704 23.96418 24.01099 24.04679 24.09462 24.49051 25.85884 25.90032 26.28459 26.32398 26.62871 26.77919 35.52451 35.56954 35.66873 35.88363 49.92202 66.72893 66.73455 66.78956 189.19205 215.80507 215.81607 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl S F F F O N N N N C C C C C C C C C C C C C H H H H H H H H H 0.375427 0.343901 0.816866 -0.101776 -0.105556 -0.059821 -0.487470 0.515343 -0.082009 -0.453962 -0.188719 0.004934 -0.280819 0.213915 1.392550 -0.327256 -0.264204 -0.796236 -0.591990 -0.336085 -0.275828 -0.515839 0.965270 -1.624913 0.214798 0.211536 0.172619 0.174936 0.330267 0.249328 0.185640 0.163849 0.161302 -0.00000 -8.93218335e-01 -1.35929757e+00 -3.56237504e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2703 -3.4550 -0.9055 4.2322 -170.9449 -157.6408 -175.9333 -13.5976 -0.2194 -9.5177 -2.7719 10.5322 -7.7603 -13.5976 -0.2194 -9.5177 -20.1985 -30.0121 -20.7628 -51.3108 -53.7181 -3.7024 -94.2739 -25.5835 -23.8119 -36.7537 -10968.0873 -2106.0995 -1404.8198 -367.4375 -92.2926 -67.1680 -77.4104 -58.8964 -78.1725 -2173.3530 -2309.1561 -604.6467 -220.2786 -69.7011 -71.1097 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2413.4962848 4.333E-9 6.274E-6 -2.6395622,2.3313974,0.3081648,3.7861572,8.844319,10.1449272 C01 [X(C13H9Cl2F3N4O1S1)] -0.9242754 0.21761 1.3677701 0.000001925 0.000003221 0.000001459 0.000000387 -0.000003104 -0.000001565 0.000012449 0.000014536 -0.000016959 -0.000000442 0.000000910 0.000000618 0.000000829 0.000000062 0.000000470 0.000000149 0.000001593 0.000000046 -0.000004795 -0.000012586 0.000018544 -0.000012765 -0.000014557 -0.000003759 0.000004243 -0.000004055 0.000008711 -0.000009329 0.000008515 -0.000001782 -0.000002374 -0.000005095 0.000001869 0.000001015 0.000000869 0.000006772 -0.000016917 0.000012080 -0.000012020 0.000011497 0.000004223 0.000002048 0.000011954 -0.000003761 0.000003808 -0.000010691 -0.000011611 -0.000008904 -0.000007627 0.000010103 0.000010109 -0.000009908 -0.000000564 0.000000941 0.000001211 -0.000000515 0.000000727 0.000007664 0.000005820 0.000003563 0.000003470 -0.000004060 -0.000004709 -0.000000794 -0.000000362 0.000000948 0.000008557 -0.000002547 -0.000003092 0.000003088 0.000004291 -0.000002166 -0.000001063 0.000001165 0.000000598 0.000000187 -0.000001600 0.000000269 0.000000138 -0.000001199 -0.000001440 0.000000058 0.000000057 0.000001822 0.000003516 -0.000002703 -0.000001501 0.000003432 0.000000498 -0.000000691 0.000000425 0.000001856 -0.000002138 -0.000000406 -0.000001022 -0.000002754 0.000000917 -0.000000457 0.000000156 388.13150959999984 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;8;9;10;11;7;3;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3934,1.9318,1.6448;-.7713,-1.8481,-2.2468;4.4205,-.7929,.4036;-5.4942,1.1387,.6123;-5.6444,-.4127,-.9083;-5.3137,-.9538,1.1708;4.076,-1.5856,1.6642;.6717,.079,-.4593;1.2238,.7724,-1.4962;1.2696,-1.3377,1.3939;4.2832,1.6146,-2.9271;1.6006,-.5426,.3369;2.8339,-.239,-.2286;-.7334,.0503,-.2976;2.5284,.567,-1.3587;-1.359,.8713,.649;-1.5232,-.7988,-1.0841;-3.4989,.0124,.007;5.054,.8551,.9777;-2.7389,.8568,.8108;-2.9062,-.8174,-.9391;4.1968,1.4648,2.0752;-4.9937,-.0493,.2147;3.4667,1.1552,-2.2521;6.0676,.6339,1.3216;5.1219,1.4739,.0787;-3.2083,1.5032,1.5391;-3.5059,-1.47,-1.558;2.0829,-1.6357,1.929;.4579,-1.0743,1.9326;4.0904,.7654,2.9067;4.6678,2.3773,2.4488;3.2021,1.7211,1.704; Gaussian 16 GINC-HAMILTON20 ALCAMI Optimization Ethiprole CONF3 gas EM64L-G16RevC.01 93 C1[X(C13H9Cl2F3N4OS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.13150959999984 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;8;9;10;11;7;3;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3934,1.9318,1.6448;-.7713,-1.8481,-2.2468;4.4205,-.7929,.4036;-5.4942,1.1387,.6123;-5.6444,-.4127,-.9083;-5.3137,-.9538,1.1708;4.076,-1.5856,1.6642;.6717,.079,-.4593;1.2238,.7724,-1.4962;1.2696,-1.3377,1.3939;4.2832,1.6146,-2.9271;1.6006,-.5426,.3369;2.8339,-.239,-.2286;-.7334,.0503,-.2976;2.5284,.567,-1.3587;-1.359,.8713,.649;-1.5232,-.7988,-1.0841;-3.4989,.0124,.007;5.054,.8551,.9777;-2.7389,.8568,.8108;-2.9062,-.8174,-.9391;4.1968,1.4648,2.0752;-4.9937,-.0493,.2147;3.4667,1.1552,-2.2521;6.0676,.6339,1.3216;5.1219,1.4739,.0787;-3.2083,1.5032,1.5391;-3.5059,-1.47,-1.558;2.0829,-1.6357,1.929;.4579,-1.0743,1.9326;4.0904,.7654,2.9067;4.6678,2.3773,2.4488;3.2021,1.7211,1.704; Optimization Ethiprole CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 32 19 19 19 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 6 8 8 8 9 10 10 10 11 12 13 14 14 15 16 17 18 18 18 19 19 19 20 21 22 22 22 16 17 7 13 19 23 23 23 9 12 14 15 12 29 30 24 13 15 16 17 24 20 21 20 21 23 22 25 26 27 28 31 32 33 1.746 1.7373 1.5284 1.7955 1.8565 1.349 1.3478 1.3544 1.3641 1.3723 1.4147 1.3279 1.3634 1.0181 1.0092 1.1547 1.3903 1.4213 1.4006 1.4012 1.4228 1.3894 1.3907 1.3916 1.3911 1.5104 1.5202 1.093 1.0935 1.081 1.081 1.0917 1.0927 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 13 9 9 12 8 12 12 29 8 8 10 3 3 12 8 8 16 9 9 13 1 1 14 2 2 14 20 20 21 3 3 3 22 22 25 16 16 18 17 17 18 19 19 19 31 31 32 4 4 4 5 5 6 3 3 3 8 8 8 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 13 19 19 12 14 14 15 29 30 30 10 13 13 12 15 15 16 17 17 13 24 24 14 20 20 14 21 21 21 23 23 22 25 26 25 26 26 18 27 27 18 28 28 31 32 33 32 33 33 5 6 18 6 18 18 104.5493 106.3953 97.8494 113.4154 119.9415 126.6424 103.8992 112.5999 117.1852 115.992 123.3418 105.3991 131.1474 124.9807 130.1539 104.8654 120.5964 120.5338 118.8697 112.4133 121.2597 126.2934 119.6369 119.2845 121.0786 119.8452 119.4828 120.6709 121.4682 119.0717 119.3957 112.761 103.5411 105.6246 112.1388 113.6782 108.3951 118.7825 120.2295 120.9814 119.1258 120.0015 120.8726 110.3539 109.7983 111.2381 108.4568 108.6928 108.2279 107.6908 106.9983 111.8214 107.1007 111.9774 110.9869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A56 A57 11 11 24 24 15 15 19 19 -1 -2 176.3674 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.1421 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 7 7 19 19 7 7 7 13 13 13 12 14 9 9 14 14 9 9 12 12 8 8 29 29 30 30 8 8 10 10 3 3 12 12 8 8 17 17 8 8 16 16 1 1 14 14 2 2 14 14 21 21 23 23 20 20 23 23 20 20 20 21 21 21 3 3 3 25 25 25 26 26 26 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 13 19 19 19 19 19 19 9 9 12 12 12 12 14 14 14 14 15 15 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 12 15 12 15 22 25 26 22 25 26 15 15 10 13 10 13 16 17 16 17 13 24 8 13 8 13 3 15 3 15 9 24 9 24 1 20 1 20 2 21 2 21 18 27 18 27 18 28 18 28 16 27 16 27 17 28 17 28 4 5 6 4 5 6 31 32 33 31 32 33 31 32 33 -1.8403 178.208 -111.1183 68.93 -45.1674 76.2593 -169.8872 62.5847 -175.9886 -62.1351 0.8239 -178.8861 -177.0 -0.4571 2.6868 179.2297 -101.0137 78.8666 79.318 -100.8018 -0.8698 -178.8907 -173.9939 10.4339 -35.625 148.8028 179.9495 -0.0887 -3.8863 176.0755 -179.4175 -1.5166 0.6235 178.5244 -0.3924 179.6267 179.7254 -0.2555 1.1803 -179.205 -178.9375 0.6773 179.6828 0.6108 -0.3362 -179.4083 179.1201 -0.9561 -0.4961 179.4278 0.5274 179.5922 177.5899 -3.3453 -0.1154 179.9615 -177.1686 2.9083 32.7381 153.7072 -86.6603 -150.1376 -29.1685 90.464 54.5859 174.0866 -66.1395 -61.8262 57.6746 177.4484 174.7786 -65.7206 54.0533 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00226 0.00297 0.00460 0.00508 0.00539 0.00589 0.00708 0.01562 0.01581 0.01658 0.01717 0.01949 0.02058 0.02333 0.02468 0.02540 0.03002 0.03057 0.03118 0.03820 0.03929 0.04175 0.04490 0.04613 0.05177 0.07090 0.07239 0.08841 0.09775 0.11399 0.11681 0.12015 0.12177 0.12217 0.12556 0.13137 0.14050 0.14073 0.14561 0.15241 0.15808 0.16298 0.16490 0.16795 0.17147 0.17585 0.18611 0.18734 0.19014 0.20789 0.20945 0.22555 0.22740 0.23047 0.23214 0.24141 0.24851 0.25806 0.26333 0.26850 0.28464 0.30429 0.32331 0.33275 0.33409 0.33529 0.33698 0.33877 0.34023 0.34299 0.34553 0.35415 0.36157 0.36545 0.36595 0.39073 0.39815 0.40943 0.41425 0.43287 0.43493 0.43974 0.45845 0.46907 0.46985 0.47754 0.50378 0.50819 0.50959 0.51374 0.56487 1.22992 Angle between quadratic step and forces= 74.39 degrees. 1 2 0.00034635 0.00000005 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 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.29946 3.28304 2.88828 3.39296 3.50819 2.54931 2.54691 2.55949 2.57783 2.59322 2.67338 2.50931 2.57647 1.92397 1.90717 2.18212 2.62736 2.68592 2.64667 2.64785 2.68879 2.62561 2.62799 2.62981 2.62874 2.85418 2.87285 2.06539 2.06642 2.04286 2.04283 2.06302 2.06495 2.06394 1.82473 1.85695 1.70779 1.97947 2.09337 2.21033 1.81338 1.96524 2.04527 2.02444 2.15272 1.83956 2.28895 2.18132 2.27161 1.83025 2.10480 2.10371 2.07467 1.96198 2.11638 2.20424 2.08806 2.08191 2.11322 2.09169 2.08537 2.10610 2.12002 2.07819 2.08385 1.96805 1.80713 1.84350 1.95719 1.98406 1.89185 2.07315 2.09840 2.11152 2.07914 2.09442 2.10963 1.92604 1.91634 1.94147 1.89293 1.89705 1.88893 1.87956 1.86747 1.95165 1.86926 1.95437 1.93709 3.07819 3.16153 -0.03212 3.11032 -1.93938 1.20306 -0.78832 1.33098 -2.96509 1.09231 -3.07158 -1.08446 0.01438 -3.12215 -3.08923 -0.00798 0.04689 3.12815 -1.76302 1.37648 1.38436 -1.75932 -0.01518 -3.12223 -3.03677 0.18211 -0.62177 2.59710 3.14071 -0.00155 -0.06783 3.07310 -3.13143 -0.02647 0.01088 3.11584 -0.00685 3.13508 3.13680 -0.00446 0.02060 -3.12772 -3.12305 0.01182 3.13606 0.01066 -0.00587 -3.13126 3.12623 -0.01669 -0.00866 3.13161 0.00921 3.13448 3.09953 -0.05839 -0.00201 3.14092 -3.09217 0.05076 0.57139 2.68270 -1.51251 -2.62040 -0.50909 1.57889 0.95270 3.03839 -1.15435 -1.07907 1.00661 3.09706 3.05046 -1.14704 0.94341 0.00000 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00006 0.00003 -0.00003 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00004 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00002 -0.00005 -0.00001 -0.00003 -0.00000 -0.00001 0.00001 0.00002 -0.00005 0.00003 0.00003 0.00001 -0.00004 -0.00003 0.00003 -0.00000 -0.00001 -0.00003 0.00003 -0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00006 0.00026 0.00030 0.00025 0.00029 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 0.00011 -0.00033 -0.00008 -0.00012 0.00040 0.00037 0.00009 0.00009 -0.00042 -0.00042 -0.00007 -0.00007 -0.00042 -0.00037 -0.00053 -0.00048 0.00010 0.00007 0.00006 0.00003 -0.00004 -0.00003 -0.00000 0.00001 0.00004 0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00006 0.00014 0.00014 0.00014 0.00011 0.00012 0.00011 0.00012 0.00012 0.00011 0.00004 0.00002 0.00006 0.00003 -0.00003 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00004 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00002 -0.00005 -0.00001 -0.00003 -0.00000 -0.00001 0.00001 0.00002 -0.00005 0.00003 0.00003 0.00001 -0.00004 -0.00003 0.00003 -0.00000 -0.00001 -0.00003 0.00003 -0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00006 0.00026 0.00030 0.00025 0.00029 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 0.00011 -0.00033 -0.00008 -0.00012 0.00040 0.00037 0.00009 0.00009 -0.00042 -0.00042 -0.00007 -0.00007 -0.00042 -0.00037 -0.00053 -0.00048 0.00010 0.00007 0.00006 0.00003 -0.00004 -0.00003 -0.00000 0.00001 0.00004 0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00006 0.00014 0.00014 0.00014 0.00011 0.00012 0.00011 0.00012 0.00012 0.00011 3.29950 3.28306 2.88834 3.39299 3.50817 2.54932 2.54691 2.55949 2.57782 2.59323 2.67335 2.50932 2.57646 1.92398 1.90717 2.18211 2.62735 2.68588 2.64666 2.64784 2.68879 2.62559 2.62798 2.62982 2.62874 2.85414 2.87285 2.06538 2.06642 2.04286 2.04282 2.06301 2.06495 2.06394 1.82473 1.85695 1.70780 1.97946 2.09337 2.21034 1.81340 1.96519 2.04526 2.02442 2.15272 1.83955 2.28897 2.18134 2.27156 1.83028 2.10483 2.10373 2.07463 1.96196 2.11641 2.20423 2.08805 2.08188 2.11325 2.09169 2.08534 2.10613 2.12001 2.07821 2.08384 1.96806 1.80715 1.84347 1.95718 1.98406 1.89185 2.07314 2.09841 2.11152 2.07913 2.09443 2.10962 1.92604 1.91633 1.94147 1.89294 1.89705 1.88893 1.87956 1.86747 1.95165 1.86926 1.95437 1.93709 3.07818 3.16159 -0.03186 3.11062 -1.93913 1.20335 -0.78838 1.33093 -2.96514 1.09225 -3.07163 -1.08451 0.01449 -3.12249 -3.08931 -0.00809 0.04730 3.12852 -1.76293 1.37657 1.38394 -1.75975 -0.01525 -3.12230 -3.03718 0.18174 -0.62230 2.59662 3.14082 -0.00148 -0.06777 3.07312 -3.13147 -0.02650 0.01088 3.11584 -0.00681 3.13509 3.13684 -0.00444 0.02060 -3.12773 -3.12305 0.01181 3.13602 0.01062 -0.00587 -3.13128 3.12623 -0.01668 -0.00865 3.13163 0.00920 3.13448 3.09952 -0.05839 -0.00201 3.14091 -3.09217 0.05075 0.57133 2.68264 -1.51256 -2.62046 -0.50915 1.57884 0.95284 3.03853 -1.15422 -1.07896 1.00673 3.09717 3.05058 -1.14692 0.94352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.001522 0.000346 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.223354e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 6 8 8 8 9 10 10 10 11 12 13 14 14 15 16 17 18 18 18 19 19 19 20 21 22 22 22 16 17 7 13 19 23 23 23 9 12 14 15 12 29 30 24 13 15 16 17 24 20 21 20 21 23 22 25 26 27 28 31 32 33 1.746 1.7373 1.5284 1.7955 1.8565 1.349 1.3478 1.3544 1.3641 1.3723 1.4147 1.3279 1.3634 1.0181 1.0092 1.1547 1.3903 1.4213 1.4006 1.4012 1.4228 1.3894 1.3907 1.3916 1.3911 1.5104 1.5202 1.093 1.0935 1.081 1.081 1.0917 1.0927 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 13 9 9 12 8 12 12 29 8 8 10 3 3 12 8 8 16 9 9 13 1 1 14 2 2 14 20 20 21 3 3 3 22 22 25 16 16 18 17 17 18 19 19 19 31 31 32 4 4 4 5 5 6 3 3 3 8 8 8 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 13 19 19 12 14 14 15 29 30 30 10 13 13 12 15 15 16 17 17 13 24 24 14 20 20 14 21 21 21 23 23 22 25 26 25 26 26 18 27 27 18 28 28 31 32 33 32 33 33 5 6 18 6 18 18 104.5493 106.3953 97.8494 113.4154 119.9415 126.6424 103.8992 112.5999 117.1852 115.992 123.3418 105.3991 131.1474 124.9807 130.1539 104.8654 120.5964 120.5338 118.8697 112.4133 121.2597 126.2934 119.6369 119.2845 121.0786 119.8452 119.4828 120.6709 121.4682 119.0717 119.3957 112.761 103.5411 105.6246 112.1388 113.6782 108.3951 118.7825 120.2295 120.9814 119.1258 120.0015 120.8726 110.3539 109.7983 111.2381 108.4568 108.6928 108.2279 107.6908 106.9983 111.8214 107.1007 111.9774 110.9869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 11 24 15 19 -1 176.3674 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 7 7 19 19 7 7 7 13 13 13 12 14 9 9 14 14 9 9 12 12 8 8 29 29 30 30 8 8 10 10 3 3 12 12 8 8 17 17 8 8 16 16 1 1 14 14 2 2 14 14 21 21 23 23 20 20 23 23 20 20 20 21 21 21 3 3 3 25 25 25 26 26 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 13 13 13 13 19 19 19 19 19 19 9 9 12 12 12 12 14 14 14 14 15 15 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 12 15 12 15 22 25 26 22 25 26 15 15 10 13 10 13 16 17 16 17 13 24 8 13 8 13 3 15 3 15 9 24 9 24 1 20 1 20 2 21 2 21 18 27 18 27 18 28 18 28 16 27 16 27 17 28 17 28 4 5 6 4 5 6 31 32 33 31 32 33 31 32 -1.8403 178.208 -111.1183 68.93 -45.1674 76.2593 -169.8872 62.5847 -175.9886 -62.1351 0.8239 -178.8861 -177.0 -0.4571 2.6868 179.2297 -101.0137 78.8666 79.318 -100.8018 -0.8698 -178.8907 -173.9939 10.4339 -35.625 148.8028 179.9495 -0.0887 -3.8863 176.0755 -179.4175 -1.5166 0.6235 178.5244 -0.3924 179.6267 179.7254 -0.2555 1.1803 -179.205 -178.9375 0.6773 179.6828 0.6108 -0.3362 -179.4083 179.1201 -0.9561 -0.4961 179.4278 0.5274 179.5922 177.5899 -3.3453 -0.1154 179.9615 -177.1686 2.9083 32.7381 153.7072 -86.6603 -150.1376 -29.1685 90.464 54.5859 174.0866 -66.1395 -61.8262 57.6746 177.4484 174.7786 -65.7206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 630 A 606 A 606 984 630 100 100 2580.1552069336 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0445191611 0.000000 5.438237 0.000000 5.669079 5.923952 0.000000 5.264308 6.277057 10.103298 0.000000 6.291791 5.253476 10.157149 2.177475 0.000000 5.723613 5.754378 9.765699 2.173175 2.173592 0.000000 5.687573 6.233882 1.528412 10.005882 10.123208 9.423858 0.000000 2.999056 2.998529 3.944396 6.347452 6.351090 6.288761 4.343864 0.000000 3.718212 3.377953 4.034724 7.050620 6.994366 7.268447 4.866608 1.364128 0.000000 3.676737 4.204810 3.347489 7.245191 7.345662 6.598243 2.830277 2.408053 3.578759 0.000000 6.547764 6.164450 4.112008 10.409212 10.331586 10.746554 5.600355 4.635826 3.480918 6.038929 0.000000 3.436473 3.742423 2.831796 7.296510 7.352340 6.976488 2.996187 1.372276 2.287313 1.363408 4.743811 0.000000 4.317132 4.433945 1.795478 8.483108 8.507262 8.297721 2.634113 2.197601 2.285309 2.507295 3.580275 1.390339 0.000000 2.725538 2.721111 5.269312 4.967698 4.970385 4.913557 5.445674 1.414689 2.405949 2.966445 5.876002 2.490330 3.579703 0.000000 4.406899 4.184364 2.921496 8.280962 8.243580 8.379068 4.020754 2.119984 1.327870 3.576182 2.576175 2.228712 1.421327 3.468749 0.000000 1.746002 4.015726 6.019360 4.144010 4.736865 4.386617 6.050334 2.445376 3.358917 3.513444 6.721251 3.294820 4.425335 1.400555 4.385823 0.000000 4.022352 1.737310 6.127130 4.732916 4.142918 4.413157 6.286811 2.445158 3.191310 3.772397 6.552512 3.441414 4.475501 1.401182 4.284429 2.412440 0.000000 4.001277 3.997688 7.970190 2.369782 2.370929 2.362416 7.917081 4.197191 5.014104 5.146406 8.469805 5.140265 6.342240 2.782533 6.204971 2.393550 2.398376 0.000000 5.592712 7.185938 1.856456 10.558311 10.937001 10.525997 2.717402 4.676649 4.560432 4.393478 4.051971 3.780177 2.753289 5.980605 3.452573 6.421402 7.088418 8.648949 0.000000 2.711502 4.531750 7.358287 2.776817 3.606733 3.168141 7.289481 3.721606 4.586065 4.606942 7.990977 4.584110 5.773848 2.429212 5.703960 1.389412 2.794556 1.391637 7.794629 0.000000 4.532986 2.707465 7.448770 3.595949 2.768096 3.204038 7.491220 3.719567 4.460309 4.811516 7.845632 4.691989 5.812760 2.425953 5.623810 2.786989 1.390672 1.391068 8.356725 2.427521 0.000000 4.633947 7.371351 2.818048 9.806215 10.453429 9.854742 3.080311 4.557426 4.698251 4.109325 5.005335 3.713702 3.172992 5.651375 3.921948 5.766554 6.915481 8.100058 1.520247 7.076148 8.046515 0.000000 5.208851 5.208014 9.445430 1.349036 1.347767 1.354425 9.312415 5.706812 6.500702 6.502271 9.934784 6.613850 7.842453 4.292141 7.709559 3.774526 3.780586 1.510365 10.117077 2.502095 2.505753 9.498356 0.000000 5.539746 5.194230 3.428924 9.407597 9.342122 9.657019 4.818729 3.490575 2.397618 4.933017 1.154727 3.614932 2.537474 4.762504 1.422846 5.637731 5.484652 7.411442 3.611210 6.926714 6.799164 4.399366 8.894594 0.000000 6.597963 8.103312 2.364560 11.594491 11.968148 11.492405 3.001607 5.709149 5.605516 5.187742 4.711421 4.723081 3.690726 7.015377 4.440081 7.460726 8.090748 9.676370 1.092955 8.824047 9.367223 2.181289 11.137460 4.450562 0.000000 5.751639 7.153545 2.394930 10.634828 10.974792 10.769747 3.601097 4.694606 4.262410 4.947220 3.123810 4.066036 2.874608 6.037640 3.100817 6.533816 7.118653 8.744158 1.093502 7.918906 8.410485 2.200484 10.230553 2.876427 1.773302 0.000000 2.849264 5.612785 8.047387 2.493431 3.949000 3.256537 7.913154 4.590918 5.421278 5.305079 8.722477 5.362489 6.532119 3.407311 6.494896 2.147444 3.875572 2.157338 8.306638 1.081036 3.408480 7.424563 2.711450 7.684363 9.319028 8.457317 0.000000 5.613998 2.845261 8.193562 3.933041 2.472478 3.313691 8.239003 4.589009 5.234671 5.615727 8.488748 5.525113 6.593620 3.403872 6.371927 3.868002 2.146154 2.155674 9.225311 3.407833 1.081018 9.008010 2.715573 7.482661 10.216124 9.261975 4.303538 0.000000 4.352025 5.062513 2.915832 8.175759 8.322024 7.466492 2.011333 3.261236 4.274321 1.018120 6.244072 1.990562 2.677733 3.966357 3.982432 4.446366 4.773211 6.129201 3.992066 5.541865 5.812591 3.755442 7.452060 5.214026 4.625809 4.725406 6.164537 6.589444 0.000000 3.137536 4.424640 4.256703 6.485983 6.763578 5.822873 3.663938 2.664015 3.969121 1.009233 6.743884 2.033404 3.318731 2.767284 4.220618 2.955360 3.619614 4.532713 5.075236 3.899603 4.430533 4.521776 5.807034 5.615613 5.895714 5.628793 4.498828 5.296460 1.719224 0.000000 4.801889 7.551497 2.966895 9.862507 10.521788 9.716273 2.659147 4.846485 5.253915 3.829962 5.898444 3.809709 3.523853 5.835108 4.546771 5.899566 7.063041 8.159269 2.158122 7.144279 8.139267 1.091705 9.509567 5.210937 2.537454 3.092492 7.462329 9.090340 3.278955 4.186703 0.000000 5.144025 8.335833 3.780717 10.400638 11.197962 10.599936 4.082901 5.450470 5.477255 5.144088 5.443370 4.732187 4.168516 6.490828 4.727758 6.467585 7.803710 8.845923 2.151868 7.736526 8.890935 1.092726 10.209005 5.003448 2.503826 2.576791 7.976490 9.882557 4.801705 5.468355 1.772346 0.000000 3.602188 6.643478 3.081500 8.783902 9.467674 8.941891 3.420450 3.712020 3.880123 3.631391 4.756829 3.091630 2.777143 4.720850 3.341603 4.758037 6.037576 7.120621 2.169556 6.069608 7.123264 1.092192 8.516063 4.005103 3.088518 2.527548 6.416221 8.112998 3.545660 3.923907 1.774538 1.770187 0.000000 C13H9Cl2F3N4OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.13150959999984 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;8;9;10;11;7;3;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3894,-2.3106,1.0377;-.9648,2.7971,-.7386;4.3042,.1052,-1.0292;-5.5314,-1.1932,.8814;-5.7614,.8338,.12;-5.4155,-.8136,-1.2552;3.953,-.7144,-2.2705;.5747,.4086,.2186;1.1336,1.0734,1.2705;1.1529,-.6575,-1.8618;4.1966,2.1078,2.5606;1.4942,-.0239,-.7037;2.7279,.3979,-.221;-.8277,.2321,.1595;2.4322,1.0742,.9937;-1.4082,-.9903,.5203;-1.6599,1.2789,-.2589;-3.5874,-.1109,.0659;5.0048,-1.0898,.2068;-2.7848,-1.1722,.4734;-3.0401,1.1138,-.3023;4.188,-2.3671,.3182;-5.0798,-.3178,-.0403;3.3757,1.6647,1.88;6.0155,-1.2783,-.164;5.0796,-.5331,1.145;-3.219,-2.1186,.7641;-3.6726,1.9317,-.618;1.9639,-.993,-2.3778;.36,-1.2811,-1.8298;4.0708,-2.8298,-.6636;4.697,-3.0757,.9761;3.1969,-2.1681,.7319; 0.3877001 0.0989419 0.0922224 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= 606 RedAO= T EigKep= 2.10D-06 NBF= 606 NBsUse= 601 1.00D-06 EigRej= 9.62D-07 NBFU= 601 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= 615 615 615 615 615 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2413.49628481017 -2413.49628481 1 2.406880656891e+03 -1.085807158163e+04 3.457583952158e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414772225 LenY= 1414374695 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 10227 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= 760000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.44% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 5.01D-14 1.00D-09 XBig12= 2.96D+02 6.54D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 5.01D-14 1.00D-09 XBig12= 8.35D+01 1.57D+00. 99 vectors produced by pass 2 Test12= 5.01D-14 1.00D-09 XBig12= 3.10D+00 1.52D-01. 99 vectors produced by pass 3 Test12= 5.01D-14 1.00D-09 XBig12= 2.26D-02 1.21D-02. 99 vectors produced by pass 4 Test12= 5.01D-14 1.00D-09 XBig12= 1.03D-04 7.90D-04. 96 vectors produced by pass 5 Test12= 5.01D-14 1.00D-09 XBig12= 2.27D-07 3.72D-05. 61 vectors produced by pass 6 Test12= 5.01D-14 1.00D-09 XBig12= 3.74D-10 1.43D-06. 3 vectors produced by pass 7 Test12= 5.01D-14 1.00D-09 XBig12= 6.21D-13 7.67D-08. 3 vectors produced by pass 8 Test12= 5.01D-14 1.00D-09 XBig12= 1.03D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.02D-14 Solved reduced A of dimension 658 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.693 3.608 215.788 16.523 -0.092 181.389 408.019 13.814 350.069 29.640 4.099 310.654 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT57616.900S 2024-09-17T11:15:41.000 -101.60156 -101.59292 -88.97738 -24.74442 -24.74410 -24.73988 -19.10631 -14.43691 -14.37572 -14.35676 -14.33589 -10.46487 -10.30023 -10.29768 -10.29683 -10.28905 -10.26501 -10.25986 -10.24528 -10.24386 -10.23207 -10.22371 -10.22158 -10.18607 -9.51622 -9.50752 -8.05359 -7.28109 -7.27252 -7.27100 -7.27039 -7.26225 -7.26160 -6.01661 -6.01500 -6.00920 -1.35031 -1.26404 -1.25904 -1.10604 -1.03476 -0.97091 -0.96165 -0.93380 -0.92362 -0.89756 -0.88282 -0.83323 -0.81762 -0.80164 -0.79157 -0.75764 -0.72450 -0.70782 -0.67414 -0.66978 -0.64710 -0.62813 -0.62799 -0.61595 -0.60618 -0.60183 -0.56217 -0.55634 -0.52992 -0.51178 -0.50596 -0.50394 -0.50290 -0.50020 -0.49428 -0.49291 -0.48576 -0.47389 -0.47130 -0.46253 -0.45966 -0.45399 -0.44570 -0.43268 -0.43253 -0.42616 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23.88680 23.95704 23.96418 24.01099 24.04679 24.09462 24.49051 25.85884 25.90032 26.28459 26.32398 26.62871 26.77919 35.52451 35.56954 35.66873 35.88363 49.92202 66.72893 66.73455 66.78956 189.19205 215.80507 215.81607 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl S F F F O N N N N C C C C C C C C C C C C C H H H H H H H H H 0.375427 0.343901 0.816866 -0.101776 -0.105556 -0.059821 -0.487470 0.515343 -0.082009 -0.453962 -0.188719 0.004933 -0.280819 0.213916 1.392550 -0.327256 -0.264204 -0.796236 -0.591990 -0.336085 -0.275828 -0.515839 0.965270 -1.624912 0.214798 0.211536 0.172619 0.174936 0.330267 0.249328 0.185640 0.163849 0.161302 -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 20 21 22 23 24 Cl Cl S F F F O N N N N C C C C C C C C C C C C C 0.375427 0.343901 0.816866 -0.101776 -0.105556 -0.059821 -0.487470 0.515343 -0.082009 0.125632 -0.188719 0.004933 -0.280819 0.213916 1.392550 -0.327256 -0.264204 -0.796236 -0.165656 -0.163467 -0.100892 -0.005048 0.965270 -1.624912 0.00000 -8.93219607e-01 -1.35929823e+00 -3.56236338e-01 2.98692732e+02 3.60831010e+00 2.15788131e+02 1.65232198e+01 -9.18751011e-02 1.81388825e+02 -1.9956 -0.0012 -0.0005 0.0016 1.5691 2.9192 12.2071 19.3596 23.4724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1862 19.3399 23.4597 28.9497 36.8389 69.1703 99.3378 105.0023 110.5579 112.7956 136.1315 140.8935 172.5528 196.7277 199.8134 210.0698 211.2319 234.6083 275.4183 298.9981 300.5522 311.5483 326.3903 334.5956 350.8885 353.7685 381.3630 421.8101 459.9494 470.9790 498.7239 510.7218 516.8479 526.9355 530.4372 550.5064 579.1040 604.4010 624.3839 645.1144 658.6887 683.6686 700.5862 707.4077 731.6943 765.6584 791.5212 806.2018 815.0543 868.5322 901.5094 911.1395 966.7925 991.2517 1049.2940 1054.4493 1070.8718 1075.1755 1115.4601 1123.5811 1150.2959 1154.6170 1175.4709 1186.5333 1239.7853 1263.1272 1297.5261 1301.2237 1308.4635 1327.6754 1404.1776 1412.3482 1423.1606 1453.9829 1463.2832 1486.7977 1493.0743 1505.1789 1530.2315 1576.6421 1595.9890 1636.8210 1659.7187 2347.3772 3036.3030 3048.6300 3096.0441 3103.1430 3117.8859 3218.4282 3219.2601 3463.6757 3640.2214 16.3130 10.3701 7.3470 13.8337 5.4545 4.0067 14.8124 13.0522 4.5469 9.5049 2.8330 16.8706 17.0230 4.0764 4.2851 14.4218 2.0349 3.8390 2.5393 2.4203 7.1437 4.9979 7.4497 2.5845 14.3028 7.8777 5.9788 7.1553 9.8787 7.4446 10.3101 9.4765 8.5955 8.7566 5.3253 9.8874 5.2086 6.9849 10.2332 8.4408 2.2073 4.0067 2.9054 10.5044 4.9519 6.2874 1.2146 8.1630 11.4486 8.9531 1.5035 1.3838 2.3981 4.2007 1.4394 5.3255 1.9970 5.2304 6.0059 5.1479 2.8359 12.2460 4.2937 3.4353 1.6475 1.2320 1.3370 3.2273 8.6764 6.5854 7.6826 1.2027 3.1624 8.1113 1.1002 5.0999 1.0355 1.0527 6.7234 2.2123 8.3809 6.2941 1.8061 12.6665 1.0343 1.0583 1.1051 1.1022 1.1042 1.0927 1.0927 1.0575 1.0906 0.0014 0.0023 0.0024 0.0068 0.0044 0.0113 0.0861 0.0848 0.0327 0.0712 0.0309 0.1973 0.2986 0.0930 0.1008 0.3750 0.0535 0.1245 0.1135 0.1275 0.3802 0.2858 0.4676 0.1705 1.0376 0.5809 0.5123 0.7501 1.2313 0.9730 1.5109 1.4564 1.3528 1.4325 0.8828 1.7655 1.0292 1.5034 2.3505 2.0697 0.5643 1.1034 0.8402 3.0972 1.5620 2.1716 0.4483 3.1260 4.4810 3.9792 0.7200 0.6769 1.3206 2.4319 0.9337 3.4887 1.3493 3.5624 4.4028 3.8290 2.2109 9.6188 3.4955 2.8495 1.4920 1.1581 1.3263 3.2195 8.7521 6.8394 8.9249 1.4135 3.7737 10.1033 1.3880 6.6422 1.3601 1.4051 9.2759 3.2402 12.5776 9.9355 2.9313 41.1218 5.6182 5.7954 6.2410 6.2536 6.3244 6.6686 6.6724 7.4748 8.5150 0.2359 0.4970 0.4857 0.7625 4.4992 0.2582 0.8164 2.7345 2.0520 1.6509 2.4025 1.3337 1.6040 0.6922 0.0549 0.3973 3.2299 4.3592 19.8775 16.4466 5.5232 24.8105 9.9576 44.0567 2.0207 6.4680 3.8758 11.8677 7.3809 1.6253 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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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Ethiprole CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 32 19 19 19 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 630 A 606 A 606 984 630 100 100 2580.1552069336 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0445191611 0.000000 5.438237 0.000000 5.669079 5.923952 0.000000 5.264308 6.277057 10.103298 0.000000 6.291791 5.253476 10.157149 2.177475 0.000000 5.723613 5.754378 9.765699 2.173175 2.173592 0.000000 5.687573 6.233882 1.528412 10.005882 10.123208 9.423858 0.000000 2.999056 2.998529 3.944396 6.347452 6.351090 6.288761 4.343864 0.000000 3.718212 3.377953 4.034724 7.050620 6.994366 7.268447 4.866608 1.364128 0.000000 3.676737 4.204810 3.347489 7.245191 7.345662 6.598243 2.830277 2.408053 3.578759 0.000000 6.547764 6.164450 4.112008 10.409212 10.331586 10.746554 5.600355 4.635826 3.480918 6.038929 0.000000 3.436473 3.742423 2.831796 7.296510 7.352340 6.976488 2.996187 1.372276 2.287313 1.363408 4.743811 0.000000 4.317132 4.433945 1.795478 8.483108 8.507262 8.297721 2.634113 2.197601 2.285309 2.507295 3.580275 1.390339 0.000000 2.725538 2.721111 5.269312 4.967698 4.970385 4.913557 5.445674 1.414689 2.405949 2.966445 5.876002 2.490330 3.579703 0.000000 4.406899 4.184364 2.921496 8.280962 8.243580 8.379068 4.020754 2.119984 1.327870 3.576182 2.576175 2.228712 1.421327 3.468749 0.000000 1.746002 4.015726 6.019360 4.144010 4.736865 4.386617 6.050334 2.445376 3.358917 3.513444 6.721251 3.294820 4.425335 1.400555 4.385823 0.000000 4.022352 1.737310 6.127130 4.732916 4.142918 4.413157 6.286811 2.445158 3.191310 3.772397 6.552512 3.441414 4.475501 1.401182 4.284429 2.412440 0.000000 4.001277 3.997688 7.970190 2.369782 2.370929 2.362416 7.917081 4.197191 5.014104 5.146406 8.469805 5.140265 6.342240 2.782533 6.204971 2.393550 2.398376 0.000000 5.592712 7.185938 1.856456 10.558311 10.937001 10.525997 2.717402 4.676649 4.560432 4.393478 4.051971 3.780177 2.753289 5.980605 3.452573 6.421402 7.088418 8.648949 0.000000 2.711502 4.531750 7.358287 2.776817 3.606733 3.168141 7.289481 3.721606 4.586065 4.606942 7.990977 4.584110 5.773848 2.429212 5.703960 1.389412 2.794556 1.391637 7.794629 0.000000 4.532986 2.707465 7.448770 3.595949 2.768096 3.204038 7.491220 3.719567 4.460309 4.811516 7.845632 4.691989 5.812760 2.425953 5.623810 2.786989 1.390672 1.391068 8.356725 2.427521 0.000000 4.633947 7.371351 2.818048 9.806215 10.453429 9.854742 3.080311 4.557426 4.698251 4.109325 5.005335 3.713702 3.172992 5.651375 3.921948 5.766554 6.915481 8.100058 1.520247 7.076148 8.046515 0.000000 5.208851 5.208014 9.445430 1.349036 1.347767 1.354425 9.312415 5.706812 6.500702 6.502271 9.934784 6.613850 7.842453 4.292141 7.709559 3.774526 3.780586 1.510365 10.117077 2.502095 2.505753 9.498356 0.000000 5.539746 5.194230 3.428924 9.407597 9.342122 9.657019 4.818729 3.490575 2.397618 4.933017 1.154727 3.614932 2.537474 4.762504 1.422846 5.637731 5.484652 7.411442 3.611210 6.926714 6.799164 4.399366 8.894594 0.000000 6.597963 8.103312 2.364560 11.594491 11.968148 11.492405 3.001607 5.709149 5.605516 5.187742 4.711421 4.723081 3.690726 7.015377 4.440081 7.460726 8.090748 9.676370 1.092955 8.824047 9.367223 2.181289 11.137460 4.450562 0.000000 5.751639 7.153545 2.394930 10.634828 10.974792 10.769747 3.601097 4.694606 4.262410 4.947220 3.123810 4.066036 2.874608 6.037640 3.100817 6.533816 7.118653 8.744158 1.093502 7.918906 8.410485 2.200484 10.230553 2.876427 1.773302 0.000000 2.849264 5.612785 8.047387 2.493431 3.949000 3.256537 7.913154 4.590918 5.421278 5.305079 8.722477 5.362489 6.532119 3.407311 6.494896 2.147444 3.875572 2.157338 8.306638 1.081036 3.408480 7.424563 2.711450 7.684363 9.319028 8.457317 0.000000 5.613998 2.845261 8.193562 3.933041 2.472478 3.313691 8.239003 4.589009 5.234671 5.615727 8.488748 5.525113 6.593620 3.403872 6.371927 3.868002 2.146154 2.155674 9.225311 3.407833 1.081018 9.008010 2.715573 7.482661 10.216124 9.261975 4.303538 0.000000 4.352025 5.062513 2.915832 8.175759 8.322024 7.466492 2.011333 3.261236 4.274321 1.018120 6.244072 1.990562 2.677733 3.966357 3.982432 4.446366 4.773211 6.129201 3.992066 5.541865 5.812591 3.755442 7.452060 5.214026 4.625809 4.725406 6.164537 6.589444 0.000000 3.137536 4.424640 4.256703 6.485983 6.763578 5.822873 3.663938 2.664015 3.969121 1.009233 6.743884 2.033404 3.318731 2.767284 4.220618 2.955360 3.619614 4.532713 5.075236 3.899603 4.430533 4.521776 5.807034 5.615613 5.895714 5.628793 4.498828 5.296460 1.719224 0.000000 4.801889 7.551497 2.966895 9.862507 10.521788 9.716273 2.659147 4.846485 5.253915 3.829962 5.898444 3.809709 3.523853 5.835108 4.546771 5.899566 7.063041 8.159269 2.158122 7.144279 8.139267 1.091705 9.509567 5.210937 2.537454 3.092492 7.462329 9.090340 3.278955 4.186703 0.000000 5.144025 8.335833 3.780717 10.400638 11.197962 10.599936 4.082901 5.450470 5.477255 5.144088 5.443370 4.732187 4.168516 6.490828 4.727758 6.467585 7.803710 8.845923 2.151868 7.736526 8.890935 1.092726 10.209005 5.003448 2.503826 2.576791 7.976490 9.882557 4.801705 5.468355 1.772346 0.000000 3.602188 6.643478 3.081500 8.783902 9.467674 8.941891 3.420450 3.712020 3.880123 3.631391 4.756829 3.091630 2.777143 4.720850 3.341603 4.758037 6.037576 7.120621 2.169556 6.069608 7.123264 1.092192 8.516063 4.005103 3.088518 2.527548 6.416221 8.112998 3.545660 3.923907 1.774538 1.770187 0.000000 C13H9Cl2F3N4OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.13150959999984 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;8;9;10;11;7;3;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3894,-2.3106,1.0377;-.9648,2.7971,-.7386;4.3042,.1052,-1.0292;-5.5314,-1.1932,.8814;-5.7614,.8338,.12;-5.4155,-.8136,-1.2552;3.953,-.7144,-2.2705;.5747,.4086,.2186;1.1336,1.0734,1.2705;1.1529,-.6575,-1.8618;4.1966,2.1078,2.5606;1.4942,-.0239,-.7037;2.7279,.3979,-.221;-.8277,.2321,.1595;2.4322,1.0742,.9937;-1.4082,-.9903,.5203;-1.6599,1.2789,-.2589;-3.5874,-.1109,.0659;5.0048,-1.0898,.2068;-2.7848,-1.1722,.4734;-3.0401,1.1138,-.3023;4.188,-2.3671,.3182;-5.0798,-.3178,-.0403;3.3757,1.6647,1.88;6.0155,-1.2783,-.164;5.0796,-.5331,1.145;-3.219,-2.1186,.7641;-3.6726,1.9317,-.618;1.9639,-.993,-2.3778;.36,-1.2811,-1.8298;4.0708,-2.8298,-.6636;4.697,-3.0757,.9761;3.1969,-2.1681,.7319; 0.3877001 0.0989419 0.0922224 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= 606 RedAO= T EigKep= 2.10D-06 NBF= 606 NBsUse= 601 1.00D-06 EigRej= 9.62D-07 NBFU= 601 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= 615 615 615 615 615 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2413.49628481046 -2413.49628481016 0.000000000298 -2413.49628481027 -0.000000000106 -2413.49628481 3 2.406880656908e+03 -1.085807158041e+04 3.457583950922e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414772225 LenY= 1414374695 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. PT1145.600S 2024-09-17T11:18:57.000 -101.60156 -101.59292 -88.97738 -24.74442 -24.74410 -24.73988 -19.10631 -14.43691 -14.37572 -14.35676 -14.33589 -10.46487 -10.30023 -10.29768 -10.29683 -10.28905 -10.26501 -10.25986 -10.24528 -10.24386 -10.23207 -10.22371 -10.22158 -10.18607 -9.51622 -9.50752 -8.05359 -7.28109 -7.27252 -7.27100 -7.27039 -7.26225 -7.26160 -6.01661 -6.01500 -6.00920 -1.35031 -1.26404 -1.25904 -1.10604 -1.03476 -0.97091 -0.96165 -0.93380 -0.92362 -0.89756 -0.88282 -0.83323 -0.81762 -0.80164 -0.79157 -0.75764 -0.72450 -0.70782 -0.67414 -0.66978 -0.64710 -0.62813 -0.62799 -0.61595 -0.60618 -0.60183 -0.56217 -0.55634 -0.52992 -0.51178 -0.50596 -0.50394 -0.50290 -0.50020 -0.49428 -0.49291 -0.48576 -0.47389 -0.47130 -0.46253 -0.45966 -0.45399 -0.44570 -0.43268 -0.43253 -0.42616 -0.41078 -0.39730 -0.39560 -0.38863 -0.38596 -0.38278 -0.36993 -0.36642 -0.36465 -0.35935 -0.35328 -0.34304 -0.31940 -0.30108 -0.29855 -0.29705 -0.26915 -0.24242 -0.09435 -0.07963 -0.05927 -0.04041 -0.02270 -0.01513 -0.01009 -0.00471 -0.00283 0.00456 0.00785 0.01302 0.01727 0.02336 0.02708 0.02932 0.03366 0.03885 0.04423 0.04709 0.04839 0.05135 0.05503 0.06232 0.06540 0.06978 0.07058 0.07529 0.07756 0.08117 0.08767 0.08930 0.08955 0.09426 0.09979 0.10386 0.10641 0.10776 0.11008 0.11204 0.11628 0.11720 0.11789 0.12452 0.12593 0.12993 0.13566 0.13752 0.13875 0.14291 0.14479 0.14588 0.14871 0.15241 0.15455 0.15871 0.16533 0.16896 0.17019 0.17598 0.17885 0.18262 0.18478 0.18890 0.18922 0.19549 0.19642 0.20038 0.20275 0.20558 0.20638 0.21189 0.21407 0.21562 0.22016 0.22447 0.22904 0.23183 0.23474 0.23644 0.24267 0.24717 0.24916 0.25102 0.25559 0.26102 0.26246 0.26413 0.26486 0.26985 0.27225 0.27342 0.27761 0.28174 0.28872 0.28996 0.29399 0.29722 0.30132 0.30703 0.30824 0.30907 0.31597 0.31802 0.32358 0.32465 0.32903 0.33302 0.33520 0.34208 0.34455 0.34719 0.35437 0.35970 0.36477 0.37090 0.37382 0.38057 0.38152 0.38689 0.39233 0.39584 0.40110 0.40518 0.41174 0.41528 0.42227 0.42953 0.43450 0.43998 0.44591 0.45115 0.45529 0.45784 0.46578 0.47244 0.47462 0.47941 0.48378 0.49047 0.49803 0.50228 0.51573 0.53158 0.53747 0.54597 0.55201 0.55544 0.56690 0.57839 0.58737 0.59498 0.59508 0.59717 0.60023 0.60996 0.61745 0.63103 0.63171 0.63933 0.64670 0.65191 0.65660 0.66379 0.66613 0.67181 0.67620 0.68666 0.69350 0.69660 0.69988 0.70464 0.72069 0.72360 0.72685 0.73804 0.74672 0.74925 0.75488 0.76888 0.78280 0.79074 0.79560 0.80593 0.81392 0.81801 0.82179 0.82583 0.84103 0.84427 0.84459 0.85182 0.86183 0.86738 0.87027 0.87444 0.88396 0.88857 0.88887 0.89562 0.90872 0.91415 0.92345 0.92508 0.93474 0.94265 0.95092 0.95348 0.96038 0.96297 0.96833 0.97191 0.97961 0.98913 0.99292 0.99762 1.01039 1.01701 1.03048 1.03564 1.03842 1.04726 1.05397 1.05727 1.06518 1.06709 1.09127 1.09288 1.11570 1.12671 1.13702 1.14809 1.16497 1.17938 1.19246 1.21109 1.21832 1.23016 1.24154 1.25241 1.26070 1.26788 1.27450 1.28395 1.28507 1.30814 1.31934 1.32860 1.33287 1.33459 1.35592 1.36358 1.37571 1.38545 1.39957 1.40207 1.40789 1.40876 1.42887 1.43264 1.44605 1.46025 1.46563 1.47382 1.48024 1.48845 1.49872 1.51463 1.52693 1.52986 1.53820 1.54307 1.55068 1.55844 1.56227 1.57369 1.59008 1.60154 1.60899 1.61909 1.62618 1.63742 1.64254 1.65473 1.66745 1.67266 1.67860 1.69677 1.70804 1.71557 1.72810 1.73475 1.75222 1.76330 1.78861 1.79126 1.79882 1.82151 1.82806 1.83227 1.84273 1.85429 1.87217 1.87395 1.89126 1.90391 1.92323 1.92847 1.93226 1.93689 1.94566 1.96326 1.96900 1.97559 1.99350 2.03179 2.05049 2.05776 2.06232 2.06804 2.07899 2.08873 2.09298 2.09882 2.11352 2.13548 2.14336 2.14666 2.16076 2.17452 2.18071 2.18992 2.23426 2.25336 2.26935 2.27820 2.28154 2.29457 2.30638 2.31410 2.33083 2.35800 2.36671 2.42592 2.45556 2.46781 2.49544 2.50676 2.51749 2.52353 2.53715 2.54531 2.56280 2.57950 2.58428 2.59494 2.59820 2.60598 2.62475 2.63666 2.65130 2.66957 2.67481 2.68375 2.68919 2.69545 2.71386 2.71929 2.75043 2.75707 2.76885 2.77713 2.78497 2.78882 2.80678 2.82558 2.82936 2.83691 2.85383 2.85872 2.86763 2.87952 2.89189 2.90068 2.92386 2.93525 2.95062 2.95631 2.97455 2.98776 2.99976 3.01320 3.04422 3.07486 3.08440 3.09116 3.11101 3.12727 3.13734 3.14823 3.15795 3.20673 3.22881 3.29747 3.30958 3.31666 3.34283 3.37490 3.38035 3.45615 3.47649 3.51690 3.54423 3.66991 3.68151 3.69018 3.71432 3.72274 3.72559 3.73066 3.74357 3.75290 3.76126 3.79690 3.81444 3.82099 3.83278 3.89326 3.89699 3.90330 3.92387 3.97998 4.00251 4.01841 4.02996 4.04128 4.06328 4.09196 4.11266 4.15294 4.15340 4.17812 4.24582 4.57339 4.62691 4.65911 4.75595 4.79570 4.88816 4.91488 4.96063 5.06598 5.10061 5.16374 5.17988 5.39486 6.30423 6.31387 6.34216 6.34983 6.36541 6.37635 6.44360 6.71106 6.72549 8.04235 9.80379 9.81415 17.36826 17.44164 17.50537 23.42533 23.53971 23.65122 23.82030 23.83218 23.87973 23.88680 23.95704 23.96418 24.01099 24.04679 24.09462 24.49051 25.85884 25.90032 26.28459 26.32398 26.62871 26.77919 35.52451 35.56954 35.66873 35.88363 49.92202 66.72893 66.73455 66.78956 189.19205 215.80507 215.81607 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl S F F F O N N N N C C C C C C C C C C C C C H H H H H H H H H 0.375427 0.343901 0.816866 -0.101776 -0.105556 -0.059821 -0.487470 0.515343 -0.082009 -0.453962 -0.188719 0.004933 -0.280819 0.213915 1.392550 -0.327256 -0.264204 -0.796236 -0.591990 -0.336085 -0.275828 -0.515839 0.965270 -1.624913 0.214798 0.211536 0.172619 0.174936 0.330267 0.249328 0.185640 0.163849 0.161302 -0.00000 -2.2703 -3.4550 -0.9055 4.2322 -170.9449 -157.6408 -175.9333 -13.5976 -0.2194 -9.5177 -2.7719 10.5322 -7.7603 -13.5976 -0.2194 -9.5177 -20.1986 -30.0121 -20.7628 -51.3108 -53.7181 -3.7024 -94.2739 -25.5835 -23.8119 -36.7537 -10968.0875 -2106.0995 -1404.8198 -367.4375 -92.2926 -67.1680 -77.4104 -58.8965 -78.1725 -2173.3531 -2309.1562 -604.6467 -220.2786 -69.7011 -71.1097 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Ethiprole CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2413.4962848 RMSD=5.604e-10 Dipole=-0.9242757,0.2176104,1.3677701 Quadrupole=-2.6395669,2.3314004,0.3081665,3.786156,8.8443202,10.1449277 PG=C01 [X(C13H9Cl2F3N4O1S1)] 0 -0.3934296194 1.9318003075 1.6447514479 0 -0.7712695387 -1.848053641 -2.2468239956 0 4.4205398928 -0.7928576765 0.4036267899 0 -5.4942119769 1.1386621991 0.6123342237 0 -5.6443532131 -0.4126675227 -0.9082676329 0 -5.3136522565 -0.9537646568 1.1707590245 0 4.0760474765 -1.5855682459 1.6641741092 0 0.6717379905 0.0790068835 -0.4592719256 0 1.2237591733 0.772446855 -1.4962193608 0 1.269630768 -1.3377084388 1.3938769014 0 4.283186665 1.6146238228 -2.927104957 0 1.6006119383 -0.5426128368 0.3369204241 0 2.8339346008 -0.2390078748 -0.2285710287 0 -0.733392454 0.0502749574 -0.2976293059 0 2.5284082823 0.5669619911 -1.3587195458 0 -1.3589983203 0.8713037121 0.6489876039 0 -1.5232177184 -0.7987831621 -1.0841331055 0 -3.498937815 0.0124467794 0.0070339932 0 5.0539644086 0.8550659777 0.9776923066 0 -2.7388781987 0.8567858602 0.8108091457 0 -2.9061765569 -0.8173825676 -0.9390563177 0 4.1967833797 1.4648028745 2.0752408633 0 -4.9936827451 -0.0493031581 0.2147066189 0 3.4666940733 1.1552213635 -2.2520621336 0 6.0675512394 0.6339422865 1.3216349819 0 5.121928057 1.4738957065 0.0787053254 0 -3.208295854 1.5032332121 1.5390887785 0 -3.5058750529 -1.4699918059 -1.5579767659 0 2.0828620058 -1.6357310059 1.9290456631 0 0.4579054865 -1.0742742447 1.9326300401 0 4.0904418168 0.7653851278 2.9067004423 0 4.6677939557 2.3772877427 2.4488317272 0 3.2021032446 1.7211082924 1.704023021 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H9Cl2F3N4OS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.13150959999984 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;8;9;10;11;7;3;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3934,1.9318,1.6448;-.7713,-1.8481,-2.2468;4.4205,-.7929,.4036;-5.4942,1.1387,.6123;-5.6444,-.4127,-.9083;-5.3137,-.9538,1.1708;4.076,-1.5856,1.6642;.6717,.079,-.4593;1.2238,.7724,-1.4962;1.2696,-1.3377,1.3939;4.2832,1.6146,-2.9271;1.6006,-.5426,.3369;2.8339,-.239,-.2286;-.7334,.0503,-.2976;2.5284,.567,-1.3587;-1.359,.8713,.649;-1.5232,-.7988,-1.0841;-3.4989,.0124,.007;5.054,.8551,.9777;-2.7389,.8568,.8108;-2.9062,-.8174,-.9391;4.1968,1.4648,2.0752;-4.9937,-.0493,.2147;3.4667,1.1552,-2.2521;6.0676,.6339,1.3216;5.1219,1.4739,.0787;-3.2083,1.5032,1.5391;-3.5059,-1.47,-1.558;2.0829,-1.6357,1.929;.4579,-1.0743,1.9326;4.0904,.7654,2.9067;4.6678,2.3773,2.4488;3.2021,1.7211,1.704; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 Ethiprole CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 32 19 19 19 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 630 A 606 A 606 984 630 100 100 2580.1552069336 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0445191611 0.000000 5.438237 0.000000 5.669079 5.923952 0.000000 5.264308 6.277057 10.103298 0.000000 6.291791 5.253476 10.157149 2.177475 0.000000 5.723613 5.754378 9.765699 2.173175 2.173592 0.000000 5.687573 6.233882 1.528412 10.005882 10.123208 9.423858 0.000000 2.999056 2.998529 3.944396 6.347452 6.351090 6.288761 4.343864 0.000000 3.718212 3.377953 4.034724 7.050620 6.994366 7.268447 4.866608 1.364128 0.000000 3.676737 4.204810 3.347489 7.245191 7.345662 6.598243 2.830277 2.408053 3.578759 0.000000 6.547764 6.164450 4.112008 10.409212 10.331586 10.746554 5.600355 4.635826 3.480918 6.038929 0.000000 3.436473 3.742423 2.831796 7.296510 7.352340 6.976488 2.996187 1.372276 2.287313 1.363408 4.743811 0.000000 4.317132 4.433945 1.795478 8.483108 8.507262 8.297721 2.634113 2.197601 2.285309 2.507295 3.580275 1.390339 0.000000 2.725538 2.721111 5.269312 4.967698 4.970385 4.913557 5.445674 1.414689 2.405949 2.966445 5.876002 2.490330 3.579703 0.000000 4.406899 4.184364 2.921496 8.280962 8.243580 8.379068 4.020754 2.119984 1.327870 3.576182 2.576175 2.228712 1.421327 3.468749 0.000000 1.746002 4.015726 6.019360 4.144010 4.736865 4.386617 6.050334 2.445376 3.358917 3.513444 6.721251 3.294820 4.425335 1.400555 4.385823 0.000000 4.022352 1.737310 6.127130 4.732916 4.142918 4.413157 6.286811 2.445158 3.191310 3.772397 6.552512 3.441414 4.475501 1.401182 4.284429 2.412440 0.000000 4.001277 3.997688 7.970190 2.369782 2.370929 2.362416 7.917081 4.197191 5.014104 5.146406 8.469805 5.140265 6.342240 2.782533 6.204971 2.393550 2.398376 0.000000 5.592712 7.185938 1.856456 10.558311 10.937001 10.525997 2.717402 4.676649 4.560432 4.393478 4.051971 3.780177 2.753289 5.980605 3.452573 6.421402 7.088418 8.648949 0.000000 2.711502 4.531750 7.358287 2.776817 3.606733 3.168141 7.289481 3.721606 4.586065 4.606942 7.990977 4.584110 5.773848 2.429212 5.703960 1.389412 2.794556 1.391637 7.794629 0.000000 4.532986 2.707465 7.448770 3.595949 2.768096 3.204038 7.491220 3.719567 4.460309 4.811516 7.845632 4.691989 5.812760 2.425953 5.623810 2.786989 1.390672 1.391068 8.356725 2.427521 0.000000 4.633947 7.371351 2.818048 9.806215 10.453429 9.854742 3.080311 4.557426 4.698251 4.109325 5.005335 3.713702 3.172992 5.651375 3.921948 5.766554 6.915481 8.100058 1.520247 7.076148 8.046515 0.000000 5.208851 5.208014 9.445430 1.349036 1.347767 1.354425 9.312415 5.706812 6.500702 6.502271 9.934784 6.613850 7.842453 4.292141 7.709559 3.774526 3.780586 1.510365 10.117077 2.502095 2.505753 9.498356 0.000000 5.539746 5.194230 3.428924 9.407597 9.342122 9.657019 4.818729 3.490575 2.397618 4.933017 1.154727 3.614932 2.537474 4.762504 1.422846 5.637731 5.484652 7.411442 3.611210 6.926714 6.799164 4.399366 8.894594 0.000000 6.597963 8.103312 2.364560 11.594491 11.968148 11.492405 3.001607 5.709149 5.605516 5.187742 4.711421 4.723081 3.690726 7.015377 4.440081 7.460726 8.090748 9.676370 1.092955 8.824047 9.367223 2.181289 11.137460 4.450562 0.000000 5.751639 7.153545 2.394930 10.634828 10.974792 10.769747 3.601097 4.694606 4.262410 4.947220 3.123810 4.066036 2.874608 6.037640 3.100817 6.533816 7.118653 8.744158 1.093502 7.918906 8.410485 2.200484 10.230553 2.876427 1.773302 0.000000 2.849264 5.612785 8.047387 2.493431 3.949000 3.256537 7.913154 4.590918 5.421278 5.305079 8.722477 5.362489 6.532119 3.407311 6.494896 2.147444 3.875572 2.157338 8.306638 1.081036 3.408480 7.424563 2.711450 7.684363 9.319028 8.457317 0.000000 5.613998 2.845261 8.193562 3.933041 2.472478 3.313691 8.239003 4.589009 5.234671 5.615727 8.488748 5.525113 6.593620 3.403872 6.371927 3.868002 2.146154 2.155674 9.225311 3.407833 1.081018 9.008010 2.715573 7.482661 10.216124 9.261975 4.303538 0.000000 4.352025 5.062513 2.915832 8.175759 8.322024 7.466492 2.011333 3.261236 4.274321 1.018120 6.244072 1.990562 2.677733 3.966357 3.982432 4.446366 4.773211 6.129201 3.992066 5.541865 5.812591 3.755442 7.452060 5.214026 4.625809 4.725406 6.164537 6.589444 0.000000 3.137536 4.424640 4.256703 6.485983 6.763578 5.822873 3.663938 2.664015 3.969121 1.009233 6.743884 2.033404 3.318731 2.767284 4.220618 2.955360 3.619614 4.532713 5.075236 3.899603 4.430533 4.521776 5.807034 5.615613 5.895714 5.628793 4.498828 5.296460 1.719224 0.000000 4.801889 7.551497 2.966895 9.862507 10.521788 9.716273 2.659147 4.846485 5.253915 3.829962 5.898444 3.809709 3.523853 5.835108 4.546771 5.899566 7.063041 8.159269 2.158122 7.144279 8.139267 1.091705 9.509567 5.210937 2.537454 3.092492 7.462329 9.090340 3.278955 4.186703 0.000000 5.144025 8.335833 3.780717 10.400638 11.197962 10.599936 4.082901 5.450470 5.477255 5.144088 5.443370 4.732187 4.168516 6.490828 4.727758 6.467585 7.803710 8.845923 2.151868 7.736526 8.890935 1.092726 10.209005 5.003448 2.503826 2.576791 7.976490 9.882557 4.801705 5.468355 1.772346 0.000000 3.602188 6.643478 3.081500 8.783902 9.467674 8.941891 3.420450 3.712020 3.880123 3.631391 4.756829 3.091630 2.777143 4.720850 3.341603 4.758037 6.037576 7.120621 2.169556 6.069608 7.123264 1.092192 8.516063 4.005103 3.088518 2.527548 6.416221 8.112998 3.545660 3.923907 1.774538 1.770187 0.000000 C13H9Cl2F3N4OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.13150959999984 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;8;9;10;11;7;3;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3894,-2.3106,1.0377;-.9648,2.7971,-.7386;4.3042,.1052,-1.0292;-5.5314,-1.1932,.8814;-5.7614,.8338,.12;-5.4155,-.8136,-1.2552;3.953,-.7144,-2.2705;.5747,.4086,.2186;1.1336,1.0734,1.2705;1.1529,-.6575,-1.8618;4.1966,2.1078,2.5606;1.4942,-.0239,-.7037;2.7279,.3979,-.221;-.8277,.2321,.1595;2.4322,1.0742,.9937;-1.4082,-.9903,.5203;-1.6599,1.2789,-.2589;-3.5874,-.1109,.0659;5.0048,-1.0898,.2068;-2.7848,-1.1722,.4734;-3.0401,1.1138,-.3023;4.188,-2.3671,.3182;-5.0798,-.3178,-.0403;3.3757,1.6647,1.88;6.0155,-1.2783,-.164;5.0796,-.5331,1.145;-3.219,-2.1186,.7641;-3.6726,1.9317,-.618;1.9639,-.993,-2.3778;.36,-1.2811,-1.8298;4.0708,-2.8298,-.6636;4.697,-3.0757,.9761;3.1969,-2.1681,.7319; 0.3877001 0.0989419 0.0922224 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= 606 RedAO= T EigKep= 2.10D-06 NBF= 606 NBsUse= 601 1.00D-06 EigRej= 9.62D-07 NBFU= 601 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= 615 615 615 615 615 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2413.49628481046 -2413.49628481022 0.000000000240 -2413.49628481028 -0.000000000062 -2413.49628481 3 2.406880656908e+03 -1.085807158041e+04 3.457583950922e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414772225 LenY= 1414374695 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.3879 365.97 0.0022 0.000 99 101 0.11710 100 101 0.69615 -2413.37178340 2 Singlet-A 3.8355 323.25 0.0026 0.000 99 102 0.10021 100 102 0.69935 3 Singlet-A 4.1553 298.38 0.0020 0.000 99 101 0.68525 100 101 -0.11688 4 Singlet-A 4.3928 282.25 0.0420 0.000 99 102 -0.10410 99 103 -0.12283 100 103 0.67842 5 Singlet-A 4.6078 269.07 0.0029 0.000 99 102 0.68084 100 103 0.10238 6 Singlet-A 4.7704 259.90 0.0283 0.000 95 102 0.27441 96 102 0.11222 97 101 0.55876 98 101 -0.24153 98 102 0.14498 99 102 0.10107 7 Singlet-A 4.8422 256.05 0.0030 0.000 99 104 0.10060 100 104 0.69644 8 Singlet-A 4.8843 253.84 0.0266 0.000 96 101 0.42512 97 101 0.16065 98 101 0.51718 9 Singlet-A 5.0714 244.48 0.0048 0.000 96 101 0.12999 98 101 -0.10705 99 107 0.10060 100 105 0.57818 100 107 -0.28754 10 Singlet-A 5.0769 244.21 0.0010 0.000 96 101 0.52582 97 101 -0.22036 98 101 -0.36885 100 105 -0.15380 PT23946S 2024-09-17T12:29:03.000 -101.60156 -101.59292 -88.97738 -24.74442 -24.74410 -24.73988 -19.10631 -14.43691 -14.37572 -14.35676 -14.33589 -10.46487 -10.30023 -10.29768 -10.29683 -10.28905 -10.26501 -10.25986 -10.24528 -10.24386 -10.23207 -10.22371 -10.22158 -10.18607 -9.51622 -9.50752 -8.05359 -7.28109 -7.27252 -7.27100 -7.27039 -7.26225 -7.26160 -6.01661 -6.01500 -6.00920 -1.35031 -1.26404 -1.25904 -1.10604 -1.03476 -0.97091 -0.96165 -0.93380 -0.92362 -0.89756 -0.88282 -0.83323 -0.81762 -0.80164 -0.79157 -0.75764 -0.72450 -0.70782 -0.67414 -0.66978 -0.64710 -0.62813 -0.62799 -0.61595 -0.60618 -0.60183 -0.56217 -0.55634 -0.52992 -0.51178 -0.50596 -0.50394 -0.50290 -0.50020 -0.49428 -0.49291 -0.48576 -0.47389 -0.47130 -0.46253 -0.45966 -0.45399 -0.44570 -0.43268 -0.43253 -0.42616 -0.41078 -0.39730 -0.39560 -0.38863 -0.38596 -0.38278 -0.36993 -0.36642 -0.36465 -0.35935 -0.35328 -0.34304 -0.31940 -0.30108 -0.29855 -0.29705 -0.26915 -0.24242 -0.09435 -0.07963 -0.05927 -0.04041 -0.02270 -0.01513 -0.01009 -0.00471 -0.00283 0.00456 0.00785 0.01302 0.01727 0.02336 0.02708 0.02932 0.03366 0.03885 0.04423 0.04709 0.04839 0.05135 0.05503 0.06232 0.06540 0.06978 0.07058 0.07529 0.07756 0.08117 0.08767 0.08930 0.08955 0.09426 0.09979 0.10386 0.10641 0.10776 0.11008 0.11204 0.11628 0.11720 0.11789 0.12452 0.12593 0.12993 0.13566 0.13752 0.13875 0.14291 0.14479 0.14588 0.14871 0.15241 0.15455 0.15871 0.16533 0.16896 0.17019 0.17598 0.17885 0.18262 0.18478 0.18890 0.18922 0.19549 0.19642 0.20038 0.20275 0.20558 0.20638 0.21189 0.21407 0.21562 0.22016 0.22447 0.22904 0.23183 0.23474 0.23644 0.24267 0.24717 0.24916 0.25102 0.25559 0.26102 0.26246 0.26413 0.26486 0.26985 0.27225 0.27342 0.27761 0.28174 0.28872 0.28996 0.29399 0.29722 0.30132 0.30703 0.30824 0.30907 0.31597 0.31802 0.32358 0.32465 0.32903 0.33302 0.33520 0.34208 0.34455 0.34719 0.35437 0.35970 0.36477 0.37090 0.37382 0.38057 0.38152 0.38689 0.39233 0.39584 0.40110 0.40518 0.41174 0.41528 0.42227 0.42953 0.43450 0.43998 0.44591 0.45115 0.45529 0.45784 0.46578 0.47244 0.47462 0.47941 0.48378 0.49047 0.49803 0.50228 0.51573 0.53158 0.53747 0.54597 0.55201 0.55544 0.56690 0.57839 0.58737 0.59498 0.59508 0.59717 0.60023 0.60996 0.61745 0.63103 0.63171 0.63933 0.64670 0.65191 0.65660 0.66379 0.66613 0.67181 0.67620 0.68666 0.69350 0.69660 0.69988 0.70464 0.72069 0.72360 0.72685 0.73804 0.74672 0.74925 0.75488 0.76888 0.78280 0.79074 0.79560 0.80593 0.81392 0.81801 0.82179 0.82583 0.84103 0.84427 0.84459 0.85182 0.86183 0.86738 0.87027 0.87444 0.88396 0.88857 0.88887 0.89562 0.90872 0.91415 0.92345 0.92508 0.93474 0.94265 0.95092 0.95348 0.96038 0.96297 0.96833 0.97191 0.97961 0.98913 0.99292 0.99762 1.01039 1.01701 1.03048 1.03564 1.03842 1.04726 1.05397 1.05727 1.06518 1.06709 1.09127 1.09288 1.11570 1.12671 1.13702 1.14809 1.16497 1.17938 1.19246 1.21109 1.21832 1.23016 1.24154 1.25241 1.26070 1.26788 1.27450 1.28395 1.28507 1.30814 1.31934 1.32860 1.33287 1.33459 1.35592 1.36358 1.37571 1.38545 1.39957 1.40207 1.40789 1.40876 1.42887 1.43264 1.44605 1.46025 1.46563 1.47382 1.48024 1.48845 1.49872 1.51463 1.52693 1.52986 1.53820 1.54307 1.55068 1.55844 1.56227 1.57369 1.59008 1.60154 1.60899 1.61909 1.62618 1.63742 1.64254 1.65473 1.66745 1.67266 1.67860 1.69677 1.70804 1.71557 1.72810 1.73475 1.75222 1.76330 1.78861 1.79126 1.79882 1.82151 1.82806 1.83227 1.84273 1.85429 1.87217 1.87395 1.89126 1.90391 1.92323 1.92847 1.93226 1.93689 1.94566 1.96326 1.96900 1.97559 1.99350 2.03179 2.05049 2.05776 2.06232 2.06804 2.07899 2.08873 2.09298 2.09882 2.11352 2.13548 2.14336 2.14666 2.16076 2.17452 2.18071 2.18992 2.23426 2.25336 2.26935 2.27820 2.28154 2.29457 2.30638 2.31410 2.33083 2.35800 2.36671 2.42592 2.45556 2.46781 2.49544 2.50676 2.51749 2.52353 2.53715 2.54531 2.56280 2.57950 2.58428 2.59494 2.59820 2.60598 2.62475 2.63666 2.65130 2.66957 2.67481 2.68375 2.68919 2.69545 2.71386 2.71929 2.75043 2.75707 2.76885 2.77713 2.78497 2.78882 2.80678 2.82558 2.82936 2.83691 2.85383 2.85872 2.86763 2.87952 2.89189 2.90068 2.92386 2.93525 2.95062 2.95631 2.97455 2.98776 2.99976 3.01320 3.04422 3.07486 3.08440 3.09116 3.11101 3.12727 3.13734 3.14823 3.15795 3.20673 3.22881 3.29747 3.30958 3.31666 3.34283 3.37490 3.38035 3.45615 3.47649 3.51690 3.54423 3.66991 3.68151 3.69018 3.71432 3.72274 3.72559 3.73066 3.74357 3.75290 3.76126 3.79690 3.81444 3.82099 3.83278 3.89326 3.89699 3.90330 3.92387 3.97998 4.00251 4.01841 4.02996 4.04128 4.06328 4.09196 4.11266 4.15294 4.15340 4.17812 4.24582 4.57339 4.62691 4.65911 4.75595 4.79570 4.88816 4.91488 4.96063 5.06598 5.10061 5.16374 5.17988 5.39486 6.30423 6.31387 6.34216 6.34983 6.36541 6.37635 6.44360 6.71106 6.72549 8.04235 9.80379 9.81415 17.36826 17.44164 17.50537 23.42533 23.53971 23.65122 23.82030 23.83218 23.87973 23.88680 23.95704 23.96418 24.01099 24.04679 24.09462 24.49051 25.85884 25.90032 26.28459 26.32398 26.62871 26.77919 35.52451 35.56954 35.66873 35.88363 49.92202 66.72893 66.73455 66.78956 189.19205 215.80507 215.81607 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl S F F F O N N N N C C C C C C C C C C C C C H H H H H H H H H 0.375427 0.343901 0.816866 -0.101776 -0.105556 -0.059821 -0.487470 0.515343 -0.082009 -0.453962 -0.188719 0.004933 -0.280819 0.213915 1.392550 -0.327256 -0.264204 -0.796236 -0.591990 -0.336085 -0.275828 -0.515839 0.965270 -1.624913 0.214798 0.211536 0.172619 0.174936 0.330267 0.249328 0.185640 0.163849 0.161302 -0.00000 -2.2703 -3.4550 -0.9055 4.2322 -170.9449 -157.6408 -175.9333 -13.5976 -0.2194 -9.5177 -2.7719 10.5322 -7.7603 -13.5976 -0.2194 -9.5177 -20.1986 -30.0121 -20.7628 -51.3108 -53.7181 -3.7024 -94.2739 -25.5835 -23.8119 -36.7537 -10968.0875 -2106.0995 -1404.8198 -367.4375 -92.2926 -67.1680 -77.4104 -58.8965 -78.1725 -2173.3531 -2309.1562 -604.6467 -220.2786 -69.7011 -71.1097 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Ethiprole CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2413.4962848 RMSD=5.622e-10 PG=C01 [X(C13H9Cl2F3N4O1S1)] 0 -0.3934296194 1.9318003075 1.6447514479 0 -0.7712695387 -1.848053641 -2.2468239956 0 4.4205398928 -0.7928576765 0.4036267899 0 -5.4942119769 1.1386621991 0.6123342237 0 -5.6443532131 -0.4126675227 -0.9082676329 0 -5.3136522565 -0.9537646568 1.1707590245 0 4.0760474765 -1.5855682459 1.6641741092 0 0.6717379905 0.0790068835 -0.4592719256 0 1.2237591733 0.772446855 -1.4962193608 0 1.269630768 -1.3377084388 1.3938769014 0 4.283186665 1.6146238228 -2.927104957 0 1.6006119383 -0.5426128368 0.3369204241 0 2.8339346008 -0.2390078748 -0.2285710287 0 -0.733392454 0.0502749574 -0.2976293059 0 2.5284082823 0.5669619911 -1.3587195458 0 -1.3589983203 0.8713037121 0.6489876039 0 -1.5232177184 -0.7987831621 -1.0841331055 0 -3.498937815 0.0124467794 0.0070339932 0 5.0539644086 0.8550659777 0.9776923066 0 -2.7388781987 0.8567858602 0.8108091457 0 -2.9061765569 -0.8173825676 -0.9390563177 0 4.1967833797 1.4648028745 2.0752408633 0 -4.9936827451 -0.0493031581 0.2147066189 0 3.4666940733 1.1552213635 -2.2520621336 0 6.0675512394 0.6339422865 1.3216349819 0 5.121928057 1.4738957065 0.0787053254 0 -3.208295854 1.5032332121 1.5390887785 0 -3.5058750529 -1.4699918059 -1.5579767659 0 2.0828620058 -1.6357310059 1.9290456631 0 0.4579054865 -1.0742742447 1.9326300401 0 4.0904418168 0.7653851278 2.9067004423 0 4.6677939557 2.3772877427 2.4488317272 0 3.2021032446 1.7211082924 1.704023021 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H9Cl2F3N4OS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.13150959999984 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;8;9;10;11;7;3;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3934,1.9318,1.6448;-.7713,-1.8481,-2.2468;4.4205,-.7929,.4036;-5.4942,1.1387,.6123;-5.6444,-.4127,-.9083;-5.3137,-.9538,1.1708;4.076,-1.5856,1.6642;.6717,.079,-.4593;1.2238,.7724,-1.4962;1.2696,-1.3377,1.3939;4.2832,1.6146,-2.9271;1.6006,-.5426,.3369;2.8339,-.239,-.2286;-.7334,.0503,-.2976;2.5284,.567,-1.3587;-1.359,.8713,.649;-1.5232,-.7988,-1.0841;-3.4989,.0124,.007;5.054,.8551,.9777;-2.7389,.8568,.8108;-2.9062,-.8174,-.9391;4.1968,1.4648,2.0752;-4.9937,-.0493,.2147;3.4667,1.1552,-2.2521;6.0676,.6339,1.3216;5.1219,1.4739,.0787;-3.2083,1.5032,1.5391;-3.5059,-1.47,-1.558;2.0829,-1.6357,1.929;.4579,-1.0743,1.9326;4.0904,.7654,2.9067;4.6678,2.3773,2.4488;3.2021,1.7211,1.704; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Ethiprole CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 32 19 19 19 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1185 A 1041 A 1041 1539 1185 100 100 2580.1552069336 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0445191611 0.000000 5.438237 0.000000 5.669079 5.923952 0.000000 5.264308 6.277057 10.103298 0.000000 6.291791 5.253476 10.157149 2.177475 0.000000 5.723613 5.754378 9.765699 2.173175 2.173592 0.000000 5.687573 6.233882 1.528412 10.005882 10.123208 9.423858 0.000000 2.999056 2.998529 3.944396 6.347452 6.351090 6.288761 4.343864 0.000000 3.718212 3.377953 4.034724 7.050620 6.994366 7.268447 4.866608 1.364128 0.000000 3.676737 4.204810 3.347489 7.245191 7.345662 6.598243 2.830277 2.408053 3.578759 0.000000 6.547764 6.164450 4.112008 10.409212 10.331586 10.746554 5.600355 4.635826 3.480918 6.038929 0.000000 3.436473 3.742423 2.831796 7.296510 7.352340 6.976488 2.996187 1.372276 2.287313 1.363408 4.743811 0.000000 4.317132 4.433945 1.795478 8.483108 8.507262 8.297721 2.634113 2.197601 2.285309 2.507295 3.580275 1.390339 0.000000 2.725538 2.721111 5.269312 4.967698 4.970385 4.913557 5.445674 1.414689 2.405949 2.966445 5.876002 2.490330 3.579703 0.000000 4.406899 4.184364 2.921496 8.280962 8.243580 8.379068 4.020754 2.119984 1.327870 3.576182 2.576175 2.228712 1.421327 3.468749 0.000000 1.746002 4.015726 6.019360 4.144010 4.736865 4.386617 6.050334 2.445376 3.358917 3.513444 6.721251 3.294820 4.425335 1.400555 4.385823 0.000000 4.022352 1.737310 6.127130 4.732916 4.142918 4.413157 6.286811 2.445158 3.191310 3.772397 6.552512 3.441414 4.475501 1.401182 4.284429 2.412440 0.000000 4.001277 3.997688 7.970190 2.369782 2.370929 2.362416 7.917081 4.197191 5.014104 5.146406 8.469805 5.140265 6.342240 2.782533 6.204971 2.393550 2.398376 0.000000 5.592712 7.185938 1.856456 10.558311 10.937001 10.525997 2.717402 4.676649 4.560432 4.393478 4.051971 3.780177 2.753289 5.980605 3.452573 6.421402 7.088418 8.648949 0.000000 2.711502 4.531750 7.358287 2.776817 3.606733 3.168141 7.289481 3.721606 4.586065 4.606942 7.990977 4.584110 5.773848 2.429212 5.703960 1.389412 2.794556 1.391637 7.794629 0.000000 4.532986 2.707465 7.448770 3.595949 2.768096 3.204038 7.491220 3.719567 4.460309 4.811516 7.845632 4.691989 5.812760 2.425953 5.623810 2.786989 1.390672 1.391068 8.356725 2.427521 0.000000 4.633947 7.371351 2.818048 9.806215 10.453429 9.854742 3.080311 4.557426 4.698251 4.109325 5.005335 3.713702 3.172992 5.651375 3.921948 5.766554 6.915481 8.100058 1.520247 7.076148 8.046515 0.000000 5.208851 5.208014 9.445430 1.349036 1.347767 1.354425 9.312415 5.706812 6.500702 6.502271 9.934784 6.613850 7.842453 4.292141 7.709559 3.774526 3.780586 1.510365 10.117077 2.502095 2.505753 9.498356 0.000000 5.539746 5.194230 3.428924 9.407597 9.342122 9.657019 4.818729 3.490575 2.397618 4.933017 1.154727 3.614932 2.537474 4.762504 1.422846 5.637731 5.484652 7.411442 3.611210 6.926714 6.799164 4.399366 8.894594 0.000000 6.597963 8.103312 2.364560 11.594491 11.968148 11.492405 3.001607 5.709149 5.605516 5.187742 4.711421 4.723081 3.690726 7.015377 4.440081 7.460726 8.090748 9.676370 1.092955 8.824047 9.367223 2.181289 11.137460 4.450562 0.000000 5.751639 7.153545 2.394930 10.634828 10.974792 10.769747 3.601097 4.694606 4.262410 4.947220 3.123810 4.066036 2.874608 6.037640 3.100817 6.533816 7.118653 8.744158 1.093502 7.918906 8.410485 2.200484 10.230553 2.876427 1.773302 0.000000 2.849264 5.612785 8.047387 2.493431 3.949000 3.256537 7.913154 4.590918 5.421278 5.305079 8.722477 5.362489 6.532119 3.407311 6.494896 2.147444 3.875572 2.157338 8.306638 1.081036 3.408480 7.424563 2.711450 7.684363 9.319028 8.457317 0.000000 5.613998 2.845261 8.193562 3.933041 2.472478 3.313691 8.239003 4.589009 5.234671 5.615727 8.488748 5.525113 6.593620 3.403872 6.371927 3.868002 2.146154 2.155674 9.225311 3.407833 1.081018 9.008010 2.715573 7.482661 10.216124 9.261975 4.303538 0.000000 4.352025 5.062513 2.915832 8.175759 8.322024 7.466492 2.011333 3.261236 4.274321 1.018120 6.244072 1.990562 2.677733 3.966357 3.982432 4.446366 4.773211 6.129201 3.992066 5.541865 5.812591 3.755442 7.452060 5.214026 4.625809 4.725406 6.164537 6.589444 0.000000 3.137536 4.424640 4.256703 6.485983 6.763578 5.822873 3.663938 2.664015 3.969121 1.009233 6.743884 2.033404 3.318731 2.767284 4.220618 2.955360 3.619614 4.532713 5.075236 3.899603 4.430533 4.521776 5.807034 5.615613 5.895714 5.628793 4.498828 5.296460 1.719224 0.000000 4.801889 7.551497 2.966895 9.862507 10.521788 9.716273 2.659147 4.846485 5.253915 3.829962 5.898444 3.809709 3.523853 5.835108 4.546771 5.899566 7.063041 8.159269 2.158122 7.144279 8.139267 1.091705 9.509567 5.210937 2.537454 3.092492 7.462329 9.090340 3.278955 4.186703 0.000000 5.144025 8.335833 3.780717 10.400638 11.197962 10.599936 4.082901 5.450470 5.477255 5.144088 5.443370 4.732187 4.168516 6.490828 4.727758 6.467585 7.803710 8.845923 2.151868 7.736526 8.890935 1.092726 10.209005 5.003448 2.503826 2.576791 7.976490 9.882557 4.801705 5.468355 1.772346 0.000000 3.602188 6.643478 3.081500 8.783902 9.467674 8.941891 3.420450 3.712020 3.880123 3.631391 4.756829 3.091630 2.777143 4.720850 3.341603 4.758037 6.037576 7.120621 2.169556 6.069608 7.123264 1.092192 8.516063 4.005103 3.088518 2.527548 6.416221 8.112998 3.545660 3.923907 1.774538 1.770187 0.000000 C13H9Cl2F3N4OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.13150959999984 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;8;9;10;11;7;3;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3894,-2.3106,1.0377;-.9648,2.7971,-.7386;4.3042,.1052,-1.0292;-5.5314,-1.1932,.8814;-5.7614,.8338,.12;-5.4155,-.8136,-1.2552;3.953,-.7144,-2.2705;.5747,.4086,.2186;1.1336,1.0734,1.2705;1.1529,-.6575,-1.8618;4.1966,2.1078,2.5606;1.4942,-.0239,-.7037;2.7279,.3979,-.221;-.8277,.2321,.1595;2.4322,1.0742,.9937;-1.4082,-.9903,.5203;-1.6599,1.2789,-.2589;-3.5874,-.1109,.0659;5.0048,-1.0898,.2068;-2.7848,-1.1722,.4734;-3.0401,1.1138,-.3023;4.188,-2.3671,.3182;-5.0798,-.3178,-.0403;3.3757,1.6647,1.88;6.0155,-1.2783,-.164;5.0796,-.5331,1.145;-3.219,-2.1186,.7641;-3.6726,1.9317,-.618;1.9639,-.993,-2.3778;.36,-1.2811,-1.8298;4.0708,-2.8298,-.6636;4.697,-3.0757,.9761;3.1969,-2.1681,.7319; 0.3877001 0.0989419 0.0922224 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= 1041 RedAO= T EigKep= 1.13D-06 NBF= 1041 NBsUse= 1035 1.00D-06 EigRej= 8.62D-07 NBFU= 1035 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= 1137 1137 1137 1137 1137 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2413.49904348895 -2413.55196019047 -0.052916701527 -2413.60305961793 -0.051099427451 -2413.60571123749 -0.002651619565 -2413.60605791705 -0.000346679557 -2413.60608010652 -0.000022189471 -2413.60608494405 -0.000004837527 -2413.60608577211 -0.000000828069 -2413.60608583191 -0.000000059794 -2413.60608583612 -0.000000004214 -2413.60608583811 -0.000000001991 -2413.60608583809 0.000000000022 -2413.60608583814 -0.000000000051 -2413.60608584 13 2.406369967973e+03 -1.085849079389e+04 3.458404052308e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412749289 LenY= 1411343879 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. 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0.94642 0.95040 0.95785 0.96629 0.97248 0.97830 0.98829 0.99174 1.00137 1.00795 1.01727 1.02536 1.03586 1.03781 1.04143 1.04954 1.05371 1.05733 1.06117 1.06846 1.08064 1.08276 1.08910 1.09653 1.09796 1.10791 1.11454 1.11722 1.11906 1.12466 1.13097 1.13487 1.13674 1.14366 1.14754 1.15104 1.16009 1.16656 1.16859 1.17139 1.17488 1.17877 1.18427 1.18750 1.19920 1.20228 1.20575 1.20793 1.21251 1.22358 1.22472 1.22879 1.23647 1.24004 1.24194 1.24760 1.25250 1.25897 1.26379 1.26704 1.27455 1.28157 1.28342 1.28803 1.29349 1.29545 1.29775 1.30050 1.30465 1.30932 1.31333 1.31575 1.32020 1.32199 1.32732 1.33261 1.33698 1.33895 1.34524 1.35134 1.35554 1.36193 1.36424 1.37226 1.37552 1.38346 1.39282 1.39580 1.39772 1.40278 1.40873 1.41274 1.41451 1.41894 1.42456 1.42833 1.44132 1.44577 1.45290 1.45440 1.45952 1.47103 1.47516 1.47842 1.48191 1.48982 1.49106 1.49606 1.50403 1.51622 1.51772 1.52696 1.53185 1.53588 1.55551 1.55867 1.57331 1.57486 1.57740 1.59346 1.59929 1.60534 1.60687 1.60964 1.62379 1.63092 1.63475 1.64053 1.64340 1.64787 1.65267 1.66054 1.66607 1.66812 1.67697 1.68464 1.68654 1.69143 1.69931 1.71399 1.71605 1.74360 1.74474 1.76909 1.77172 1.78683 1.79439 1.80227 1.81313 1.82211 1.82446 1.84000 1.84179 1.85030 1.85925 1.86453 1.86928 1.88718 1.89365 1.89803 1.90699 1.91197 1.92262 1.93986 1.94695 1.95198 1.96377 1.96873 1.97882 1.98900 1.99916 2.00665 2.02087 2.02445 2.03826 2.04507 2.05370 2.06155 2.06970 2.07324 2.08250 2.09271 2.09967 2.10302 2.11450 2.12348 2.13323 2.13803 2.15312 2.15539 2.16894 2.17534 2.19314 2.19543 2.20222 2.20654 2.21730 2.22277 2.22615 2.23123 2.23818 2.24306 2.25661 2.26072 2.27406 2.27841 2.28519 2.30000 2.30513 2.31375 2.31910 2.32853 2.34040 2.35557 2.36225 2.37330 2.39021 2.39262 2.40041 2.40519 2.41045 2.42188 2.42717 2.44770 2.47232 2.47480 2.47993 2.50727 2.51624 2.52828 2.54235 2.54322 2.55652 2.56535 2.58432 2.60526 2.61453 2.62249 2.64213 2.64852 2.65504 2.66378 2.67547 2.69158 2.70960 2.71969 2.73469 2.74004 2.74708 2.75145 2.76814 2.77242 2.78520 2.79033 2.79708 2.80302 2.80682 2.82320 2.83048 2.84467 2.84723 2.85535 2.86058 2.87451 2.87994 2.89685 2.90025 2.90575 2.91704 2.92940 2.94213 2.94887 2.95854 2.96533 2.97003 2.97334 2.98439 2.98988 2.99805 3.00744 3.01292 3.02772 3.04034 3.04550 3.05680 3.06931 3.08404 3.09266 3.09533 3.11277 3.12309 3.12508 3.13199 3.14266 3.14867 3.15534 3.15771 3.16831 3.18686 3.18837 3.19039 3.19767 3.20670 3.21694 3.22043 3.23151 3.23812 3.25195 3.25586 3.27040 3.29338 3.29786 3.30034 3.31296 3.32509 3.33053 3.34136 3.34838 3.35315 3.37048 3.38075 3.38449 3.40518 3.40921 3.41143 3.43179 3.44083 3.44503 3.45602 3.46656 3.47628 3.48096 3.48433 3.49536 3.50632 3.51462 3.51901 3.54025 3.55398 3.56062 3.57004 3.59537 3.60825 3.61457 3.62271 3.62564 3.63965 3.64457 3.65906 3.66046 3.66689 3.66713 3.68388 3.68738 3.69622 3.70743 3.71822 3.72296 3.72983 3.73478 3.75173 3.76671 3.78967 3.79519 3.82681 3.83511 3.85749 3.87486 3.87708 3.89272 3.94964 3.95830 3.96880 3.99883 4.02340 4.04225 4.05887 4.08498 4.09054 4.09219 4.09811 4.09975 4.11863 4.13283 4.14056 4.16157 4.16918 4.19202 4.20240 4.22529 4.23053 4.23802 4.25140 4.26445 4.27770 4.28336 4.29304 4.30021 4.30660 4.31366 4.32180 4.34386 4.35071 4.35354 4.36000 4.37016 4.37842 4.40003 4.40143 4.40512 4.41483 4.44833 4.45817 4.47179 4.49212 4.49721 4.50726 4.52557 4.53595 4.55389 4.56614 4.57157 4.59542 4.60355 4.61361 4.62307 4.62847 4.63177 4.64443 4.65795 4.66198 4.67302 4.68131 4.68220 4.68597 4.70006 4.71851 4.72523 4.74385 4.74465 4.75688 4.76715 4.77996 4.78912 4.81011 4.83689 4.86223 4.86998 4.90528 4.91251 4.91961 4.92783 4.94465 4.98815 5.00338 5.02336 5.02641 5.05472 5.07986 5.08300 5.08835 5.11610 5.13531 5.14759 5.15453 5.16483 5.16671 5.19173 5.19325 5.21817 5.22603 5.23305 5.23380 5.24591 5.25090 5.26851 5.27477 5.31217 5.33166 5.35806 5.37617 5.40188 5.43100 5.47321 5.50119 5.50671 5.55693 5.64718 5.66624 5.70642 5.72407 5.74367 5.76909 5.79708 5.80879 5.82106 5.82409 5.88568 5.89390 5.90438 6.01213 6.02459 6.11671 6.20378 6.30600 6.34684 6.37791 6.41220 6.45224 6.45425 6.46208 6.50357 6.50612 6.51407 6.52161 6.56578 6.57164 6.57888 6.58845 6.60267 6.60353 6.64225 6.65544 6.65681 6.66263 6.69764 6.71178 6.71589 6.76716 6.81062 6.81296 6.82570 6.87631 6.90862 7.02701 7.03748 7.07103 7.07386 7.11480 7.12090 7.15090 7.15388 7.16033 7.18287 7.21727 7.22476 7.24777 7.25025 7.26375 7.26743 7.30969 7.31723 7.32141 7.32474 7.35163 7.36502 7.36701 7.38952 7.40307 7.41957 7.42918 7.46263 7.48188 7.48790 7.51306 7.56109 7.57070 7.57777 7.59470 7.61430 7.64134 7.64781 7.66896 7.67610 7.69500 7.69702 7.71876 7.80841 7.81957 7.82557 7.83378 7.87198 7.89777 7.92483 7.92793 8.02168 8.03560 8.06780 8.08589 8.10889 8.14773 8.16572 8.19213 8.24253 8.25178 8.26953 8.35871 8.39282 8.39723 8.45393 8.53836 8.70993 8.82171 8.97894 9.07105 9.09572 9.32398 10.05637 10.13064 10.19265 10.20020 10.20935 10.34094 10.44437 10.49019 10.51858 10.63242 10.73295 10.75068 10.78083 10.88484 10.91601 10.93321 11.07585 11.15172 11.19872 11.24988 11.51923 12.17551 14.36894 14.43598 14.45837 14.47408 14.65636 17.81729 17.89605 17.99036 19.26533 19.27442 19.29017 19.32171 19.32501 19.33199 19.34820 19.34916 19.38063 19.42729 19.43208 19.44264 19.60558 19.83139 19.84335 24.00257 24.16113 24.39611 24.44796 24.69666 24.84400 24.95368 25.29500 25.30354 25.34063 25.37754 25.41164 25.72471 26.08857 26.29229 27.00416 27.38986 28.40055 28.60279 36.05208 36.20327 36.21502 37.04550 50.08280 66.94327 67.00960 67.02647 189.85851 216.07367 216.15243 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl S F F F O N N N N C C C C C C C C C C C C C H H H H H H H H H -0.534451 -0.524203 0.077319 -0.491701 -0.498167 -0.433718 -0.486530 0.195946 -0.935736 -1.043472 -1.070349 0.775422 0.473710 0.083991 1.032506 0.406813 0.568751 0.380948 -0.567937 -0.453092 -0.472578 -0.294049 1.568872 0.469397 0.177229 0.220295 0.163579 0.164061 0.301803 0.235184 0.168722 0.156981 0.184452 -0.00000 -2.4201 -3.5043 -1.0735 4.3920 -169.9195 -156.9303 -174.1231 -13.9117 -1.1263 -9.1349 -2.9285 10.0607 -7.1321 -13.9117 -1.1263 -9.1349 -31.1426 -29.7909 -24.1816 -51.6219 -56.1785 -7.0599 -91.9807 -26.5909 -23.8177 -35.5606 -10896.5314 -2102.0348 -1389.2852 -372.9626 -106.8376 -66.7010 -75.2186 -71.8294 -75.3924 -2160.5764 -2282.0725 -601.8031 -212.8517 -71.9660 -73.4532 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Ethiprole CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2413.6060858 RMSD=5.399e-09 Dipole=-0.982085,0.1637846,1.4122542 Quadrupole=-2.7365815,2.3996659,0.3369156,3.2744596,9.3554259,9.6582538 PG=C01 [X(C13H9Cl2F3N4O1S1)] 0 -0.3934296194 1.9318003075 1.6447514479 0 -0.7712695387 -1.848053641 -2.2468239956 0 4.4205398928 -0.7928576765 0.4036267899 0 -5.4942119769 1.1386621991 0.6123342237 0 -5.6443532131 -0.4126675227 -0.9082676329 0 -5.3136522565 -0.9537646568 1.1707590245 0 4.0760474765 -1.5855682459 1.6641741092 0 0.6717379905 0.0790068835 -0.4592719256 0 1.2237591733 0.772446855 -1.4962193608 0 1.269630768 -1.3377084388 1.3938769014 0 4.283186665 1.6146238228 -2.927104957 0 1.6006119383 -0.5426128368 0.3369204241 0 2.8339346008 -0.2390078748 -0.2285710287 0 -0.733392454 0.0502749574 -0.2976293059 0 2.5284082823 0.5669619911 -1.3587195458 0 -1.3589983203 0.8713037121 0.6489876039 0 -1.5232177184 -0.7987831621 -1.0841331055 0 -3.498937815 0.0124467794 0.0070339932 0 5.0539644086 0.8550659777 0.9776923066 0 -2.7388781987 0.8567858602 0.8108091457 0 -2.9061765569 -0.8173825676 -0.9390563177 0 4.1967833797 1.4648028745 2.0752408633 0 -4.9936827451 -0.0493031581 0.2147066189 0 3.4666940733 1.1552213635 -2.2520621336 0 6.0675512394 0.6339422865 1.3216349819 0 5.121928057 1.4738957065 0.0787053254 0 -3.208295854 1.5032332121 1.5390887785 0 -3.5058750529 -1.4699918059 -1.5579767659 0 2.0828620058 -1.6357310059 1.9290456631 0 0.4579054865 -1.0742742447 1.9326300401 0 4.0904418168 0.7653851278 2.9067004423 0 4.6677939557 2.3772877427 2.4488317272 0 3.2021032446 1.7211082924 1.704023021