Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Thiometon CONF223 octanol EM64L-G16RevC.01 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 65 65 386 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C6H15O2PS3)] C1[X(C6H15O2PS3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 231.23176099999995 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5371,.002,-1.7316;3.388,1.2193,-.0688;-3.0669,-1.5956,-.4062;-1.567,-.4691,.0102;-.5077,-1.0069,1.0853;-1.8645,.9118,.7642;.8356,1.0471,-1.0976;2.1154,.2521,-.9261;2.8382,.9988,1.6517;3.1723,-.3644,2.2239;-.0618,-2.3635,1.0356;-2.7485,1.8704,.1791;.517,1.5231,-.1712;.968,1.8411,-1.8324;2.5252,-.025,-1.8982;1.9433,-.6749,-.3795;3.3345,1.786,2.2216;1.7671,1.2008,1.7125;2.7841,-.4534,3.2405;2.7352,-1.1729,1.637;4.2498,-.5238,2.26;.5741,-2.5137,1.9038;.5139,-2.5612,.1303;-.9023,-3.0561,1.0845;-2.3678,2.2332,-.7773;-2.8087,2.7041,.8743;-3.7452,1.4518,.0339; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488733/Gau-3103802.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488733/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Thiometon CONF223 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 32 32 31 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 7 8 9 4 5 6 11 12 8 13 14 15 16 10 17 18 19 20 21 22 23 24 25 26 27 2.0776 1.838 1.8138 1.8197 1.9215 1.6023 1.6012 1.4288 1.4291 1.5164 1.0892 1.0899 1.0907 1.0899 1.5156 1.0913 1.0917 1.0919 1.0905 1.0899 1.0865 1.0909 1.0902 1.0915 1.0871 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 1 1 1 3 3 5 4 4 1 1 1 8 8 13 2 2 2 7 7 15 2 2 2 10 10 17 9 9 9 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 9 3 5 6 5 6 6 11 12 8 13 14 13 14 14 7 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 102.1212 99.8057 109.7668 108.1123 106.937 117.6926 117.557 95.5294 120.1119 120.0393 111.795 108.8715 105.8122 112.3207 110.8273 106.8902 111.4767 107.047 109.1061 110.4571 111.6724 106.8695 113.5359 105.6027 109.0647 110.5763 111.2032 106.4793 110.2716 112.0465 111.222 107.3514 107.9787 107.7943 106.6297 111.4473 111.1609 109.2186 109.1186 109.1984 111.4651 106.6689 111.2429 108.9482 109.2454 109.1955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 7 7 7 4 4 4 9 9 9 8 8 8 1 3 6 1 3 5 4 4 4 4 4 4 1 1 1 13 13 13 14 14 14 2 2 2 17 17 17 18 18 18 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 4 4 4 7 7 7 8 8 8 9 9 9 5 5 5 6 6 6 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 3 5 6 8 13 14 7 15 16 10 17 18 11 11 11 12 12 12 22 23 24 25 26 27 2 15 16 2 15 16 2 15 16 19 20 21 19 20 21 19 20 21 -179.3909 -49.8139 52.0498 98.0273 -26.6496 -141.2271 80.7793 -158.3245 -43.0194 76.2637 -162.428 -48.3411 -81.289 43.7074 168.8582 66.178 -57.7174 177.0312 -175.1289 65.7646 -56.3028 -62.3478 178.839 59.8507 -171.3656 69.753 -49.0321 -48.6322 -167.5137 73.7012 70.8534 -48.0281 -166.8132 -177.7055 -58.1953 62.532 63.8133 -176.6764 -55.9492 -54.262 65.2482 -174.0245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 398 A 386 A 608 398 1275.6140426628 27 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= 386 RedAO= T EigKep= 1.69D-05 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Berny optimization. local minimum Step number 82 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00019 0.00055 0.00164 0.00245 0.00408 0.00484 0.00970 0.01029 0.01713 0.01963 0.03139 0.03774 0.04446 0.05031 0.05291 0.05546 0.05889 0.07755 0.07978 0.08957 0.09866 0.10231 0.10471 0.10628 0.11295 0.11567 0.11752 0.12077 0.12641 0.13230 0.13633 0.13748 0.14174 0.15082 0.15756 0.16098 0.16363 0.16699 0.17089 0.17788 0.18610 0.19613 0.20049 0.21375 0.22591 0.23378 0.23742 0.25314 0.27104 0.28127 0.31088 0.32844 0.33402 0.33786 0.33948 0.34275 0.34609 0.34664 0.34707 0.34773 0.34885 0.35018 0.35082 0.35371 0.35463 0.36466 0.36768 0.39608 0.40110 0.41100 0.44851 0.48637 0.58786 0.61221 -1.64492995e-05 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 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 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 4.00037 3.52031 3.47102 3.48639 3.68662 3.04907 3.04997 2.74045 2.74071 2.87574 2.05854 2.06228 2.06332 2.05629 2.87983 2.06586 2.06424 2.06997 2.06352 2.06659 2.05680 2.06435 2.06198 2.06442 2.05660 2.06258 1.76658 1.77310 1.93917 1.87884 1.85630 2.04612 2.05865 1.65725 2.11576 2.11486 1.97016 1.87403 1.82134 1.96085 1.94188 1.88815 1.96056 1.83850 1.89921 1.93254 1.94380 1.88481 2.00657 1.80579 1.90137 1.93421 1.93781 1.86931 1.90954 1.95247 1.94278 1.87409 1.88781 1.89480 1.84173 1.93344 1.92213 1.91803 1.92214 1.92485 1.93203 1.84165 1.92451 1.91846 1.92410 1.92161 3.05232 -0.96873 0.79101 1.47836 -0.69227 -2.69385 1.18806 -2.98984 -0.97252 1.01139 3.12281 -1.17600 -1.33582 0.86450 3.04637 1.25734 -0.93293 -3.10536 3.01479 0.93975 -1.19439 -1.00724 -3.08199 1.12662 -3.10899 1.12407 -0.97347 -0.98672 -3.03685 1.14881 1.13329 -0.91684 -3.01437 3.06002 -1.14873 0.97457 1.02037 3.09481 -1.06508 -1.05485 1.01958 -3.14030 -0.00003 0.00001 0.00009 0.00003 -0.00005 -0.00006 -0.00004 -0.00006 0.00002 0.00006 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00019 0.00009 -0.00003 0.00006 0.00003 -0.00004 0.00003 -0.00005 -0.00007 0.00003 0.00003 -0.00005 0.00001 0.00006 -0.00004 -0.00002 0.00005 -0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00005 -0.00001 0.00002 0.00006 0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00003 -0.00000 -0.00002 0.00006 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00004 -0.00001 0.00002 -0.00003 -0.00000 0.00003 -0.00004 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00006 -0.00002 0.00002 0.00003 -0.00004 -0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00008 0.00003 -0.00001 0.00002 0.00001 -0.00005 0.00005 -0.00003 0.00000 -0.00000 0.00001 -0.00005 0.00005 0.00007 -0.00003 -0.00004 0.00004 -0.00002 0.00006 -0.00002 0.00002 -0.00008 0.00004 0.00001 0.00004 -0.00002 -0.00002 -0.00004 0.00003 0.00001 0.00000 0.00003 -0.00000 -0.00007 -0.00001 0.00001 0.00004 -0.00001 0.00000 -0.00003 0.00005 -0.00002 -0.00000 -0.00002 -0.00001 0.00000 -0.00006 -0.00011 -0.00012 -0.00015 -0.00021 -0.00016 0.00031 0.00029 0.00021 0.00017 0.00017 0.00014 0.00011 0.00008 0.00010 0.00015 0.00011 0.00017 -0.00004 -0.00003 -0.00002 0.00003 0.00004 0.00005 -0.00003 -0.00001 0.00009 -0.00004 -0.00003 0.00008 -0.00008 -0.00006 0.00004 -0.00005 0.00001 -0.00006 -0.00007 -0.00001 -0.00008 0.00001 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00002 0.00003 -0.00004 -0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00008 0.00003 -0.00001 0.00002 0.00001 -0.00005 0.00005 -0.00003 0.00000 -0.00000 0.00001 -0.00005 0.00005 0.00007 -0.00003 -0.00004 0.00004 -0.00002 0.00006 -0.00002 0.00002 -0.00008 0.00004 0.00001 0.00004 -0.00002 -0.00002 -0.00004 0.00003 0.00001 0.00000 0.00003 -0.00000 -0.00007 -0.00001 0.00001 0.00004 -0.00001 0.00000 -0.00003 0.00005 -0.00002 -0.00000 -0.00002 -0.00001 0.00000 -0.00006 -0.00011 -0.00012 -0.00015 -0.00021 -0.00016 0.00031 0.00029 0.00021 0.00017 0.00017 0.00014 0.00011 0.00008 0.00010 0.00015 0.00011 0.00017 -0.00004 -0.00003 -0.00002 0.00003 0.00004 0.00005 -0.00003 -0.00001 0.00009 -0.00004 -0.00003 0.00008 -0.00008 -0.00006 0.00004 -0.00005 0.00001 -0.00006 -0.00007 -0.00001 -0.00008 0.00001 0.00007 -0.00000 4.00031 3.52029 3.47104 3.48642 3.68658 3.04906 3.04996 2.74041 2.74072 2.87577 2.05854 2.06228 2.06331 2.05631 2.87984 2.06586 2.06424 2.06997 2.06352 2.06659 2.05681 2.06435 2.06197 2.06442 2.05660 2.06257 1.76666 1.77313 1.93916 1.87886 1.85631 2.04607 2.05870 1.65722 2.11576 2.11485 1.97017 1.87397 1.82139 1.96092 1.94184 1.88811 1.96059 1.83848 1.89927 1.93251 1.94382 1.88473 2.00660 1.80580 1.90140 1.93419 1.93779 1.86927 1.90957 1.95248 1.94278 1.87412 1.88781 1.89474 1.84172 1.93345 1.92216 1.91803 1.92215 1.92482 1.93208 1.84163 1.92451 1.91844 1.92409 1.92161 3.05226 -0.96883 0.79089 1.47820 -0.69247 -2.69401 1.18837 -2.98955 -0.97231 1.01156 3.12298 -1.17586 -1.33571 0.86457 3.04647 1.25749 -0.93281 -3.10519 3.01475 0.93972 -1.19441 -1.00721 -3.08195 1.12668 -3.10902 1.12405 -0.97338 -0.98676 -3.03687 1.14888 1.13321 -0.91690 -3.01433 3.05997 -1.14871 0.97451 1.02030 3.09480 -1.06517 -1.05484 1.01966 -3.14031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000034 0.001157 0.000314 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.005439e-07 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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 7 8 9 4 5 6 11 12 8 13 14 15 16 10 17 18 19 20 21 22 23 24 25 26 27 2.1169 1.8629 1.8368 1.8449 1.9509 1.6135 1.614 1.4502 1.4503 1.5218 1.0893 1.0913 1.0919 1.0881 1.5239 1.0932 1.0924 1.0954 1.092 1.0936 1.0884 1.0924 1.0912 1.0924 1.0883 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 8 1 1 1 3 3 5 4 4 1 1 1 8 8 13 2 2 2 7 7 15 2 2 2 10 10 17 9 9 9 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 9 3 5 6 5 6 6 11 12 8 13 14 13 14 14 7 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 101.2176 101.5911 111.1063 107.6495 106.358 117.2339 117.952 94.9532 121.2241 121.1723 112.882 107.3739 104.3552 112.3486 111.2614 108.1833 112.3315 105.3383 108.8169 110.7263 111.3715 107.9918 114.9677 103.4642 108.9403 110.8221 111.0282 107.1038 109.4085 111.8682 111.3129 107.3774 108.1637 108.5641 105.5234 110.7778 110.1299 109.8952 110.1308 110.2857 110.6969 105.5187 110.2665 109.9196 110.2427 110.1002 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 7 7 7 4 4 4 9 9 9 8 8 8 1 3 6 1 3 5 4 4 4 4 4 4 1 1 1 13 13 13 14 14 14 2 2 2 17 17 17 18 18 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 4 4 4 7 7 7 8 8 8 9 9 9 5 5 5 6 6 6 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 3 5 6 8 13 14 7 15 16 10 17 18 11 11 11 12 12 12 22 23 24 25 26 27 2 15 16 2 15 16 2 15 16 19 20 21 19 20 21 19 20 174.885 -55.5039 45.3215 84.7036 -39.6639 -154.3463 68.0707 -171.3055 -55.7212 57.9483 178.9239 -67.38 -76.5367 49.532 174.5443 72.0404 -53.4528 -177.9239 172.7346 53.8438 -68.4334 -57.7104 -176.585 64.5508 -178.1321 64.4042 -55.7754 -56.5349 -173.9985 65.8218 64.9326 -52.5311 -172.7107 175.3264 -65.8171 55.8389 58.4628 177.3193 -61.0246 -60.4386 58.4179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0306832393 PCM SMD-Coulomb. 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5.460644 5.453516 4.304997 3.779776 1.093205 2.168385 6.256668 6.201978 3.865851 4.663083 4.606021 3.951555 0.000000 4.646416 2.430066 6.641220 4.721531 4.405238 3.883806 3.022106 3.077724 1.092350 2.170320 5.476275 4.495221 2.303123 3.454235 4.087926 3.318683 1.758050 0.000000 5.874648 3.797398 6.859366 5.119333 4.161399 4.338957 4.686965 4.272150 2.152132 1.095382 5.024155 5.325714 4.036267 5.480206 5.268987 3.832621 2.487918 2.503103 0.000000 4.339934 3.126751 5.441054 3.650925 2.562485 3.319499 3.392900 2.887731 2.180468 1.091965 3.381827 4.575053 2.986196 4.355150 3.857999 2.221255 3.085249 2.525649 1.762591 0.000000 5.779029 3.035218 7.119108 5.356063 4.118669 5.081015 4.559264 3.598272 2.174810 1.093590 4.525228 6.277527 4.305170 5.349523 4.368065 3.059261 2.531721 3.083314 1.772752 1.774454 0.000000 4.467709 5.013408 4.540724 3.538341 2.032864 4.376717 4.606946 3.891684 4.979885 3.939757 1.088414 5.811320 4.774046 5.638239 4.250041 2.823025 5.885219 5.394670 4.571060 3.062599 3.845216 0.000000 3.247097 5.035215 3.719881 2.904311 2.102462 4.230202 3.906217 3.438680 5.449503 4.836966 1.092406 5.506035 4.384336 4.810938 3.497074 2.644604 6.462078 5.688970 5.623095 3.888788 4.930518 1.785280 0.000000 4.294585 6.293596 3.214541 3.000173 2.093509 4.190629 5.101124 4.841218 6.243047 5.294834 1.091150 5.471054 5.266155 6.105894 5.138815 3.911489 7.244010 6.406281 5.799600 4.263965 5.434374 1.786821 1.791782 0.000000 3.147035 5.856733 3.848560 2.929557 4.222179 2.101618 3.475354 4.849858 5.412325 5.649020 5.513194 1.092444 2.869975 3.788741 5.570621 4.998475 6.304546 4.552827 5.841005 4.989987 6.639076 6.224719 5.653854 5.912699 0.000000 4.433690 6.088699 4.561718 3.540931 4.375587 2.032844 4.329312 5.432747 5.104006 5.128774 5.808170 1.088306 3.394867 4.828162 6.361802 5.392565 5.870559 4.202967 4.986532 4.603374 6.186927 6.313764 6.243806 6.176714 1.785489 0.000000 4.153249 7.027086 3.224598 2.972555 4.206915 2.095565 4.790623 5.940540 6.318206 6.148867 5.468751 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0.3165056 0.3138975 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= 392 392 392 392 392 MxSgAt= 27 MxSgA2= 27. 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= 386 RedAO= T EigKep= 2.15D-05 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 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= 392 392 392 392 392 MxSgAt= 27 MxSgA2= 27. 1 -1.11791961e+00 -7.73560563e-02 5.74738495e-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 16 16 16 15 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000361468 -0.000622191 -0.012574127 0.008624148 0.005579096 -0.003901930 -0.013507053 -0.009731218 -0.002401440 0.002892966 0.001410203 -0.000220475 0.002179675 0.005193677 0.004946252 0.004088793 0.001823062 0.006867953 0.001651297 0.005406843 0.001571673 -0.001092989 -0.005347683 -0.002248214 -0.002445995 0.001859464 0.005745138 0.000048493 -0.003912489 0.001838002 0.005486427 -0.011672779 0.001600913 -0.007888823 0.010158586 -0.003442189 -0.001484772 -0.000931590 0.000777655 -0.000126143 0.000382788 -0.001182889 0.000703530 0.000164312 -0.000924575 -0.000193899 0.000053031 0.000864058 0.001077261 0.001039554 0.000062092 -0.001057095 -0.000126611 -0.000503676 -0.001093945 0.000086259 0.002321101 -0.001136289 -0.001126797 -0.000828010 0.002344498 -0.000021840 -0.000072633 0.000787593 0.001076286 0.001402105 0.000524966 0.001068003 -0.001734710 -0.001446066 -0.000143388 0.000536461 0.001643361 -0.000421099 -0.000841911 0.000697042 0.000239815 0.001782594 -0.000915512 -0.001483295 0.000560782 0.013507053 0.003881391 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1924.36983249318 -1924.36984229293 -0.000009799744 -1924.36984236314 -0.000000070213 -1924.36984242136 -0.000000058225 -1924.36984242615 -0.000000004783 -1924.36984242655 -0.000000000406 -1924.36984242666 -0.000000000107 -1924.36984242660 0.000000000060 -1924.36984243 8 1.920404731199e+03 -7.102138303574e+03 1.985531007719e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324296250 LenY= 11324137405 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) PT73525.500S 2024-09-24T17:21:56.000 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 S S S P O O C C C C C C H H H H H H H H H H H H H H H 0.401888 0.115910 -0.166790 -0.398600 -0.086467 -0.123668 -0.574297 -0.376553 -0.280616 -0.638408 -0.426307 -0.355208 0.245494 0.233613 0.222461 0.181920 0.198358 0.196868 0.158069 0.150213 0.161710 0.194858 0.190963 0.196910 0.191686 0.189815 0.196177 -0.00000 -88.86479 -88.83833 -88.81750 -77.19722 -19.16909 -19.16824 -10.22830 -10.22778 -10.21191 -10.19992 -10.19395 -10.15710 -7.95130 -7.92432 -7.90536 -6.67962 -5.91490 -5.91121 -5.90552 -5.88823 -5.88458 -5.87817 -5.86974 -5.86213 -5.86181 -4.84166 -4.84144 -4.83964 -1.09072 -1.04772 -0.82968 -0.79582 -0.76858 -0.72998 -0.71647 -0.69693 -0.67036 -0.62584 -0.57501 -0.56869 -0.52313 -0.50378 -0.49054 -0.46971 -0.46698 -0.45708 -0.44690 -0.44503 -0.42367 -0.41654 -0.40318 -0.39233 -0.38340 -0.37294 -0.36647 -0.36282 -0.34253 -0.33402 -0.32494 -0.30922 -0.30537 -0.27769 -0.25588 -0.25177 -0.22801 -0.02122 -0.00592 0.00509 0.00914 0.01094 0.01651 0.01954 0.02596 0.02772 0.03114 0.04161 0.04432 0.04873 0.05718 0.05840 0.06664 0.06799 0.07144 0.07597 0.07693 0.08050 0.08661 0.09003 0.09392 0.09600 0.10252 0.10597 0.10726 0.11003 0.11289 0.11726 0.12129 0.12723 0.12954 0.13735 0.14047 0.14535 0.14935 0.15496 0.15738 0.16229 0.16892 0.17087 0.17403 0.17982 0.18309 0.18801 0.19298 0.19745 0.19835 0.21216 0.21785 0.22018 0.22423 0.22746 0.23293 0.23753 0.23904 0.24222 0.25661 0.26261 0.26916 0.28197 0.28526 0.29266 0.30051 0.30412 0.30754 0.30870 0.32280 0.32958 0.33495 0.33781 0.34408 0.34853 0.35144 0.35477 0.35693 0.35794 0.36987 0.37741 0.38845 0.39125 0.40166 0.41015 0.41938 0.43235 0.44382 0.45914 0.46569 0.47673 0.48129 0.48840 0.50310 0.51297 0.52204 0.52627 0.53839 0.54955 0.56391 0.59233 0.60095 0.61714 0.62032 0.62471 0.63733 0.64171 0.65152 0.65586 0.66741 0.67238 0.67978 0.68596 0.70408 0.70652 0.71126 0.72397 0.73121 0.73543 0.74010 0.74648 0.76492 0.78335 0.78925 0.80728 0.82318 0.82833 0.83441 0.85612 0.86431 0.86811 0.87961 0.88327 0.88593 0.89208 0.91581 0.92336 0.92743 0.95046 0.95224 0.95961 0.99618 1.01728 1.02333 1.02707 1.03884 1.05207 1.08057 1.08986 1.10789 1.11248 1.11470 1.12042 1.15294 1.15787 1.19989 1.22123 1.23854 1.24765 1.27444 1.28369 1.31922 1.34411 1.39916 1.41015 1.41198 1.44255 1.44942 1.48717 1.50311 1.53277 1.54203 1.54945 1.56121 1.56647 1.58122 1.58442 1.58898 1.59190 1.60933 1.61591 1.62780 1.64073 1.64418 1.65826 1.66204 1.66696 1.67943 1.68199 1.69076 1.69900 1.71062 1.71425 1.72808 1.73157 1.74657 1.75922 1.76610 1.76713 1.79043 1.80972 1.83553 1.86091 1.86621 1.87769 1.88965 1.89440 1.91849 1.95607 1.97163 1.99406 2.01036 2.03278 2.04365 2.05848 2.08202 2.10141 2.12715 2.13131 2.14135 2.14786 2.17416 2.19376 2.20226 2.22074 2.27187 2.30772 2.33462 2.35399 2.43940 2.44628 2.47637 2.48007 2.48737 2.49399 2.50000 2.52073 2.52304 2.55021 2.55860 2.56484 2.57767 2.59048 2.60252 2.60542 2.62275 2.62995 2.64301 2.65365 2.68386 2.72322 2.75572 2.77173 2.78392 2.79167 2.80898 2.82796 2.85185 2.88371 2.90173 2.93626 2.98012 2.98698 3.01809 3.04114 3.07348 3.10544 3.12758 3.15163 3.16218 3.27302 3.31228 3.33621 3.39660 3.73412 3.77024 3.77802 3.78885 3.79298 3.80834 3.81690 3.82427 3.83941 4.00383 4.02171 4.10442 4.17790 5.03417 5.07812 5.08925 5.11426 5.44144 5.49519 7.14490 7.91516 7.94730 7.96657 13.90920 13.96159 13.98392 17.34432 17.34722 17.35909 17.36178 17.43793 17.45081 17.47253 17.48667 17.50483 23.83272 23.84307 23.87412 23.90893 23.92639 23.98641 49.88552 49.90697 163.26771 189.09991 189.12071 189.15854 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 S S S P O O C C C C C C H H H H H H H H H H H H H H H 0.424453 0.061638 -0.168572 -0.463705 -0.109084 -0.112105 -0.679412 -0.268454 -0.264580 -0.668879 -0.398164 -0.350793 0.242338 0.232487 0.218487 0.226985 0.199275 0.201263 0.159288 0.171127 0.162221 0.195829 0.198972 0.202530 0.195183 0.191971 0.199703 -0.00000 -1.16261199e+00 -4.18689594e-01 5.37985485e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9551 -1.0642 1.3674 3.4256 -129.6360 -90.2801 -104.9637 -1.9847 -2.2075 -4.9251 -21.3427 18.0132 3.3295 -1.9847 -2.2075 -4.9251 -18.4587 5.7120 7.8335 16.7636 -14.8949 38.6343 -14.7871 -7.9042 14.4309 -5.5631 -3969.8156 -804.9365 -900.3174 -9.8264 -105.8234 -13.4134 -27.8970 22.1912 -19.7071 -758.3505 -748.9178 -288.7648 -27.9595 17.6529 -9.4907 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1924.3698424 5.493E-9 2.668E-5 -12.4437374,10.7285364,1.715201,-9.932871,-0.7648773,1.1052926 C01 [X(C6H15O2P1S3)] 0.8864299 0.8208151 0.5974115 -0.000004744 -0.000024446 0.000080967 0.000072922 0.000033116 -0.000019852 0.000056396 0.000008093 0.000004660 -0.000025280 0.000010476 -0.000043652 -0.000017395 -0.000005716 -0.000009255 0.000039761 -0.000048621 0.000003795 -0.000015692 -0.000006042 -0.000056765 0.000004103 -0.000006551 0.000020400 0.000021841 -0.000025077 -0.000027160 -0.000029023 0.000047299 0.000042990 -0.000048634 0.000069109 0.000043979 -0.000031783 -0.000007192 -0.000025387 -0.000043961 0.000006532 -0.000034681 0.000018806 0.000015709 0.000013686 -0.000007602 -0.000015854 0.000016415 -0.000011421 -0.000042081 -0.000019140 -0.000006376 0.000004282 0.000007313 -0.000004138 0.000027779 0.000022344 0.000016825 -0.000006922 0.000006275 0.000022220 -0.000022475 -0.000012448 -0.000008017 -0.000019247 -0.000011096 -0.000007188 -0.000005577 0.000006120 -0.000015105 -0.000001494 -0.000007571 0.000001184 -0.000011616 -0.000007120 0.000003287 0.000023671 0.000002891 0.000013882 -0.000003432 -0.000005310 0.000005130 0.000006280 0.000007601 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5214,-.0188,-1.8234;3.5498,.9371,-.138;-3.1536,-1.5357,-.398;-1.4571,-.6452,-.0308;-.3653,-1.4628,.8311;-1.4728,.6391,.9466;.9475,.9143,-1.1585;2.13,.0096,-.8435;2.8803,1.4472,1.5038;2.424,.2999,2.397;-.0036,-2.8247,.4883;-2.3544,1.763,.6952;.6102,1.4737,-.2868;1.1941,1.6278,-1.9466;2.513,-.4566,-1.7534;1.8499,-.7827,-.1521;3.7128,1.9883,1.9612;2.0744,2.1683,1.3496;2.1237,.6959,3.3732;1.562,-.2236,1.9782;3.2279,-.4244,2.5556;.8313,-3.077,1.1394;.3067,-2.8918,-.557;-.8434,-3.4952,.6774;-2.1705,2.1838,-.296;-2.1141,2.4984,1.4606;-3.3971,1.4535,.7867; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Thiometon CONF223 octanol EM64L-G16RevC.01 75 C1[X(C6H15O2PS3)] 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 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5214,-.0188,-1.8234;3.5498,.9371,-.138;-3.1536,-1.5357,-.398;-1.4571,-.6452,-.0308;-.3653,-1.4628,.8311;-1.4728,.6391,.9466;.9475,.9143,-1.1585;2.13,.0096,-.8435;2.8803,1.4472,1.5038;2.424,.2999,2.397;-.0036,-2.8247,.4883;-2.3544,1.763,.6952;.6102,1.4737,-.2868;1.1941,1.6278,-1.9466;2.513,-.4566,-1.7534;1.8499,-.7827,-.1521;3.7128,1.9883,1.9612;2.0744,2.1683,1.3496;2.1237,.6959,3.3732;1.562,-.2236,1.9782;3.2279,-.4244,2.5556;.8313,-3.077,1.1394;.3067,-2.8918,-.557;-.8434,-3.4952,.6774;-2.1705,2.1838,-.296;-2.1141,2.4984,1.4606;-3.3971,1.4535,.7867; Optimization Thiometon CONF223 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 32 32 31 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 7 8 9 4 5 6 11 12 8 13 14 15 16 10 17 18 19 20 21 22 23 24 25 26 27 2.1169 1.8629 1.8368 1.8449 1.9509 1.6135 1.614 1.4502 1.4503 1.5218 1.0893 1.0913 1.0919 1.0881 1.5239 1.0932 1.0924 1.0954 1.092 1.0936 1.0884 1.0924 1.0912 1.0924 1.0883 1.0915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 8 1 1 1 3 3 5 4 4 1 1 1 8 8 13 2 2 2 7 7 15 2 2 2 10 10 17 9 9 9 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 9 3 5 6 5 6 6 11 12 8 13 14 13 14 14 7 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 101.2176 101.5911 111.1063 107.6495 106.358 117.2339 117.952 94.9532 121.2241 121.1723 112.882 107.3739 104.3552 112.3486 111.2614 108.1833 112.3315 105.3383 108.8169 110.7263 111.3715 107.9918 114.9677 103.4642 108.9403 110.8221 111.0282 107.1038 109.4085 111.8682 111.3129 107.3774 108.1637 108.5641 105.5234 110.7778 110.1299 109.8952 110.1308 110.2857 110.6969 105.5187 110.2665 109.9196 110.2427 110.1002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 7 7 7 4 4 4 9 9 9 8 8 8 1 3 6 1 3 5 4 4 4 4 4 4 1 1 1 13 13 13 14 14 14 2 2 2 17 17 17 18 18 18 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 4 4 4 7 7 7 8 8 8 9 9 9 5 5 5 6 6 6 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 3 5 6 8 13 14 7 15 16 10 17 18 11 11 11 12 12 12 22 23 24 25 26 27 2 15 16 2 15 16 2 15 16 19 20 21 19 20 21 19 20 21 174.885 -55.5039 45.3215 84.7036 -39.6639 -154.3463 68.0707 -171.3055 -55.7212 57.9483 178.9239 -67.38 -76.5367 49.532 174.5443 72.0404 -53.4528 -177.9239 172.7346 53.8438 -68.4334 -57.7104 -176.585 64.5508 -178.1321 64.4042 -55.7754 -56.5349 -173.9985 65.8218 64.9326 -52.5311 -172.7107 175.3264 -65.8171 55.8389 58.4628 177.3193 -61.0246 -60.4386 58.4179 -179.9261 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00179 0.00257 0.00273 0.00320 0.00485 0.00747 0.00907 0.00997 0.01378 0.02253 0.03970 0.04212 0.04415 0.04472 0.04523 0.04677 0.05095 0.05690 0.08368 0.08379 0.08393 0.08431 0.08897 0.09070 0.09251 0.10333 0.10406 0.10779 0.11323 0.11520 0.12237 0.12468 0.12615 0.13889 0.14010 0.14326 0.14436 0.15466 0.16191 0.16463 0.16836 0.17327 0.17721 0.18764 0.18872 0.18950 0.19150 0.19455 0.22334 0.23040 0.23591 0.26359 0.29424 0.29781 0.29860 0.31999 0.32946 0.33092 0.33204 0.33619 0.33640 0.33704 0.33805 0.33935 0.34113 0.34176 0.34275 0.34503 0.34621 0.34989 0.35397 0.36484 0.38033 0.39071 0.46253 Angle between quadratic step and forces= 69.87 degrees. 1 2 3 0.00276194 0.00000349 0.00000000 0.00000199 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 4.00037 3.52031 3.47102 3.48639 3.68662 3.04907 3.04997 2.74045 2.74071 2.87574 2.05854 2.06228 2.06332 2.05629 2.87983 2.06586 2.06424 2.06997 2.06352 2.06659 2.05680 2.06435 2.06198 2.06442 2.05660 2.06258 1.76658 1.77310 1.93917 1.87884 1.85630 2.04612 2.05865 1.65725 2.11576 2.11486 1.97016 1.87403 1.82134 1.96085 1.94188 1.88815 1.96056 1.83850 1.89921 1.93254 1.94380 1.88481 2.00657 1.80579 1.90137 1.93421 1.93781 1.86931 1.90954 1.95247 1.94278 1.87409 1.88781 1.89480 1.84173 1.93344 1.92213 1.91803 1.92214 1.92485 1.93203 1.84165 1.92451 1.91846 1.92410 1.92161 3.05232 -0.96873 0.79101 1.47836 -0.69227 -2.69385 1.18806 -2.98984 -0.97252 1.01139 3.12281 -1.17600 -1.33582 0.86450 3.04637 1.25734 -0.93293 -3.10536 3.01479 0.93975 -1.19439 -1.00724 -3.08199 1.12662 -3.10899 1.12407 -0.97347 -0.98672 -3.03685 1.14881 1.13329 -0.91684 -3.01437 3.06002 -1.14873 0.97457 1.02037 3.09481 -1.06508 -1.05485 1.01958 -3.14030 -0.00003 0.00001 0.00009 0.00003 -0.00005 -0.00006 -0.00004 -0.00006 0.00002 0.00006 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00019 0.00009 -0.00003 0.00006 0.00003 -0.00004 0.00003 -0.00005 -0.00007 0.00003 0.00003 -0.00005 0.00001 0.00006 -0.00004 -0.00002 0.00005 -0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00005 -0.00001 0.00002 0.00006 0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00003 -0.00000 -0.00002 0.00006 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00004 -0.00001 0.00002 -0.00003 -0.00000 0.00003 -0.00004 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00041 -0.00011 0.00020 0.00005 -0.00018 -0.00000 -0.00014 -0.00025 0.00006 0.00017 0.00001 0.00002 -0.00001 0.00009 0.00006 0.00001 0.00009 -0.00003 0.00003 0.00003 0.00001 0.00005 0.00002 0.00001 -0.00000 -0.00002 0.00040 0.00004 -0.00022 0.00022 0.00015 -0.00021 0.00031 -0.00020 -0.00028 0.00012 -0.00007 -0.00026 0.00024 0.00036 -0.00009 -0.00021 0.00011 -0.00006 0.00042 -0.00021 0.00011 -0.00040 -0.00001 0.00003 0.00025 -0.00012 -0.00001 -0.00015 0.00021 -0.00006 -0.00005 0.00026 -0.00002 -0.00033 0.00014 -0.00001 0.00019 0.00000 -0.00009 -0.00022 0.00016 -0.00017 -0.00003 -0.00014 0.00015 0.00001 -0.00055 -0.00082 -0.00091 -0.00017 -0.00039 -0.00015 0.00308 0.00285 0.00255 0.00057 0.00044 0.00038 -0.00057 -0.00084 -0.00070 0.00144 0.00138 0.00164 -0.00002 -0.00010 0.00005 0.00007 0.00025 0.00036 -0.00000 0.00013 0.00071 -0.00013 0.00001 0.00058 -0.00021 -0.00007 0.00050 -0.00146 -0.00104 -0.00154 -0.00141 -0.00099 -0.00149 -0.00114 -0.00072 -0.00122 -0.00041 -0.00011 0.00020 0.00005 -0.00018 -0.00000 -0.00014 -0.00025 0.00006 0.00017 0.00001 0.00002 -0.00001 0.00009 0.00006 0.00001 0.00009 -0.00003 0.00003 0.00003 0.00001 0.00005 0.00002 0.00001 -0.00000 -0.00002 0.00040 0.00004 -0.00022 0.00022 0.00015 -0.00021 0.00031 -0.00020 -0.00028 0.00012 -0.00007 -0.00026 0.00024 0.00036 -0.00009 -0.00021 0.00011 -0.00006 0.00042 -0.00021 0.00011 -0.00040 -0.00001 0.00003 0.00025 -0.00012 -0.00001 -0.00015 0.00021 -0.00006 -0.00005 0.00025 -0.00002 -0.00033 0.00014 -0.00001 0.00019 0.00000 -0.00009 -0.00022 0.00016 -0.00017 -0.00003 -0.00014 0.00015 0.00001 -0.00055 -0.00082 -0.00091 -0.00017 -0.00039 -0.00015 0.00308 0.00285 0.00255 0.00057 0.00044 0.00038 -0.00057 -0.00084 -0.00070 0.00144 0.00138 0.00164 -0.00002 -0.00010 0.00005 0.00007 0.00025 0.00036 -0.00000 0.00013 0.00071 -0.00013 0.00001 0.00058 -0.00021 -0.00007 0.00050 -0.00146 -0.00104 -0.00154 -0.00141 -0.00099 -0.00149 -0.00114 -0.00072 -0.00122 3.99996 3.52020 3.47121 3.48644 3.68643 3.04907 3.04983 2.74020 2.74077 2.87590 2.05855 2.06230 2.06331 2.05639 2.87989 2.06587 2.06433 2.06994 2.06354 2.06662 2.05681 2.06439 2.06199 2.06443 2.05660 2.06256 1.76698 1.77314 1.93895 1.87906 1.85645 2.04590 2.05896 1.65704 2.11548 2.11498 1.97010 1.87377 1.82159 1.96121 1.94179 1.88794 1.96067 1.83844 1.89963 1.93233 1.94391 1.88441 2.00655 1.80583 1.90162 1.93409 1.93780 1.86916 1.90975 1.95241 1.94273 1.87434 1.88779 1.89447 1.84187 1.93343 1.92232 1.91803 1.92205 1.92463 1.93219 1.84148 1.92449 1.91832 1.92425 1.92162 3.05176 -0.96955 0.79010 1.47819 -0.69266 -2.69400 1.19113 -2.98700 -0.96997 1.01196 3.12325 -1.17562 -1.33638 0.86366 3.04567 1.25879 -0.93155 -3.10372 3.01476 0.93965 -1.19434 -1.00716 -3.08174 1.12698 -3.10900 1.12420 -0.97276 -0.98685 -3.03684 1.14939 1.13308 -0.91692 -3.01387 3.05856 -1.14977 0.97303 1.01896 3.09381 -1.06657 -1.05599 1.01886 -3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000034 0.010923 0.002762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.541016e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 398 A 386 A 386 608 398 65 65 1271.8666926080 27 27 27 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 -0.0316411694 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.508714 0.000000 3.355813 7.149624 0.000000 2.116905 5.252018 1.950874 0.000000 3.025864 4.693226 3.047991 1.613499 0.000000 3.001785 5.146985 3.059836 1.613977 2.378654 0.000000 1.862866 2.795300 4.837358 3.079914 3.366400 3.219523 0.000000 2.826774 1.836782 5.522888 3.735792 3.346424 4.071926 1.521774 0.000000 4.979024 1.844919 6.994445 5.054321 4.410747 4.462442 3.332818 2.852938 0.000000 5.156434 2.845993 6.503135 4.674452 3.652337 4.171828 3.898662 3.266750 1.523941 0.000000 3.672182 5.212397 3.516990 2.670641 1.450183 3.790316 4.194775 3.789274 5.253260 4.393105 0.000000 3.588610 6.019590 3.565865 2.670507 3.792190 1.450323 3.880666 5.054840 5.306198 5.279180 5.159052 0.000000 2.422567 2.991876 4.820237 2.971314 3.290026 2.560595 1.089333 2.182455 2.891471 3.445416 4.410580 3.136367 0.000000 2.381029 3.049139 5.595412 3.983161 4.438373 4.057148 1.091309 2.170527 3.844606 4.705640 5.214153 4.426001 1.766225 0.000000 3.066645 2.372112 5.925566 4.331857 3.997138 4.937388 2.164262 1.091862 3.790626 4.219804 4.119007 5.883420 3.081868 2.474195 0.000000 2.999954 2.418089 5.065824 3.312106 2.517267 3.777476 2.169499 1.088144 2.962430 2.828395 2.831139 4.987462 2.578030 3.075786 1.763571 0.000000 6.023267 2.353303 8.070433 6.134447 5.460644 5.453516 4.304997 3.779776 1.093205 2.168385 6.256668 6.201978 3.865851 4.663083 4.606021 3.951555 0.000000 4.646416 2.430066 6.641220 4.721531 4.405238 3.883806 3.022106 3.077724 1.092350 2.170320 5.476275 4.495221 2.303123 3.454235 4.087926 3.318683 1.758050 0.000000 5.874648 3.797398 6.859366 5.119333 4.161399 4.338957 4.686965 4.272150 2.152132 1.095382 5.024155 5.325714 4.036267 5.480206 5.268987 3.832621 2.487918 2.503103 0.000000 4.339934 3.126751 5.441054 3.650925 2.562485 3.319499 3.392900 2.887731 2.180468 1.091965 3.381827 4.575053 2.986196 4.355150 3.857999 2.221255 3.085249 2.525649 1.762591 0.000000 5.779029 3.035218 7.119108 5.356063 4.118669 5.081015 4.559264 3.598272 2.174810 1.093590 4.525228 6.277527 4.305170 5.349523 4.368065 3.059261 2.531721 3.083314 1.772752 1.774454 0.000000 4.467709 5.013408 4.540724 3.538341 2.032864 4.376717 4.606946 3.891684 4.979885 3.939757 1.088414 5.811320 4.774046 5.638239 4.250041 2.823025 5.885219 5.394670 4.571060 3.062599 3.845216 0.000000 3.247097 5.035215 3.719881 2.904311 2.102462 4.230202 3.906217 3.438680 5.449503 4.836966 1.092406 5.506035 4.384336 4.810938 3.497074 2.644604 6.462078 5.688970 5.623095 3.888788 4.930518 1.785280 0.000000 4.294585 6.293596 3.214541 3.000173 2.093509 4.190629 5.101124 4.841218 6.243047 5.294834 1.091150 5.471054 5.266155 6.105894 5.138815 3.911489 7.244010 6.406281 5.799600 4.263965 5.434374 1.786821 1.791782 0.000000 3.147035 5.856733 3.848560 2.929557 4.222179 2.101618 3.475354 4.849858 5.412325 5.649020 5.513194 1.092444 2.869975 3.788741 5.570621 4.998475 6.304546 4.552827 5.841005 4.989987 6.639076 6.224719 5.653854 5.912699 0.000000 4.433690 6.088699 4.561718 3.540931 4.375587 2.032844 4.329312 5.432747 5.104006 5.128774 5.808170 1.088306 3.394867 4.828162 6.361802 5.392565 5.870559 4.202967 4.986532 4.603374 6.186927 6.313764 6.243806 6.176714 1.785489 0.000000 4.153249 7.027086 3.224598 2.972555 4.206915 2.095565 4.790623 5.940540 6.318206 6.148867 5.468751 1.091469 4.148575 5.346030 6.710431 5.780359 7.226058 5.546629 6.143483 5.368894 7.109514 6.207141 5.865529 5.569830 1.791607 1.786661 0.000000 C6H15O2PS3 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 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7703,-.5851,-1.6976;-3.5798,-.0468,-.6416;3.533,.3724,-.0507;1.6139,.0715,.1296;.7205,1.3033,.6662;1.1138,-.9662,1.26;-.985,-.9353,-1.1812;-1.8674,.3043,-1.2055;-3.3131,-.4154,1.1463;-2.6487,.7022,1.9414;.8361,2.6259,.0828;1.6374,-2.3172,1.3233;-.948,-1.3981,-.1958;-1.3332,-1.683,-1.8958;-1.9709,.685,-2.2236;-1.4513,1.0994,-.5901;-4.322,-.6108,1.5192;-2.7512,-1.3478,1.2361;-2.6105,.4228,2.9998;-1.6224,.8798,1.6137;-3.2084,1.6378,1.8557;.0409,3.2147,.5361;.6976,2.5853,-1;1.8082,3.059,.3239;1.4633,-2.8433,.3819;1.0892,-2.8046,2.1273;2.7041,-2.2989,1.5541; 0.8779326 0.3165056 0.3138975 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= 386 RedAO= T EigKep= 2.15D-05 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 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= 392 391 391 391 392 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1924.36984242655 -1924.36984243 1 1.920404732474e+03 -7.102138307279e+03 1.985531010148e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324296250 LenY= 11324137405 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8327 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2821185297. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 74691 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.48D-14 1.19D-09 XBig12= 1.98D+02 4.46D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.48D-14 1.19D-09 XBig12= 3.79D+01 9.04D-01. 81 vectors produced by pass 2 Test12= 2.48D-14 1.19D-09 XBig12= 6.07D-01 7.93D-02. 81 vectors produced by pass 3 Test12= 2.48D-14 1.19D-09 XBig12= 4.21D-03 8.31D-03. 81 vectors produced by pass 4 Test12= 2.48D-14 1.19D-09 XBig12= 2.71D-05 4.42D-04. 67 vectors produced by pass 5 Test12= 2.48D-14 1.19D-09 XBig12= 5.02D-08 2.26D-05. 17 vectors produced by pass 6 Test12= 2.48D-14 1.19D-09 XBig12= 6.65D-11 8.66D-07. 3 vectors produced by pass 7 Test12= 2.48D-14 1.19D-09 XBig12= 7.99D-14 3.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 492 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.676 10.031 197.209 4.258 1.512 205.613 296.048 15.206 212.990 1.565 2.499 235.241 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7707.100S 2024-09-24T17:38:28.000 -88.86479 -88.83833 -88.81750 -77.19722 -19.16909 -19.16824 -10.22830 -10.22778 -10.21191 -10.19992 -10.19395 -10.15710 -7.95130 -7.92432 -7.90536 -6.67962 -5.91490 -5.91121 -5.90552 -5.88823 -5.88458 -5.87817 -5.86974 -5.86213 -5.86181 -4.84166 -4.84144 -4.83964 -1.09072 -1.04772 -0.82968 -0.79582 -0.76858 -0.72998 -0.71647 -0.69693 -0.67036 -0.62584 -0.57501 -0.56869 -0.52313 -0.50378 -0.49054 -0.46971 -0.46698 -0.45708 -0.44690 -0.44503 -0.42367 -0.41654 -0.40318 -0.39233 -0.38340 -0.37294 -0.36647 -0.36282 -0.34253 -0.33402 -0.32494 -0.30922 -0.30537 -0.27769 -0.25588 -0.25177 -0.22801 -0.02122 -0.00592 0.00509 0.00914 0.01094 0.01651 0.01954 0.02596 0.02772 0.03114 0.04161 0.04432 0.04873 0.05718 0.05840 0.06664 0.06799 0.07144 0.07597 0.07693 0.08050 0.08661 0.09003 0.09392 0.09600 0.10252 0.10597 0.10726 0.11003 0.11289 0.11726 0.12129 0.12723 0.12954 0.13735 0.14047 0.14535 0.14935 0.15496 0.15738 0.16229 0.16892 0.17087 0.17403 0.17982 0.18309 0.18801 0.19298 0.19745 0.19835 0.21216 0.21785 0.22018 0.22423 0.22746 0.23293 0.23753 0.23904 0.24222 0.25661 0.26261 0.26916 0.28197 0.28526 0.29266 0.30051 0.30412 0.30754 0.30870 0.32280 0.32958 0.33495 0.33781 0.34408 0.34853 0.35144 0.35477 0.35693 0.35794 0.36987 0.37741 0.38845 0.39125 0.40166 0.41015 0.41938 0.43235 0.44382 0.45914 0.46569 0.47673 0.48129 0.48840 0.50310 0.51297 0.52204 0.52627 0.53839 0.54955 0.56391 0.59233 0.60095 0.61714 0.62032 0.62471 0.63733 0.64171 0.65152 0.65586 0.66741 0.67238 0.67978 0.68596 0.70408 0.70652 0.71126 0.72397 0.73121 0.73543 0.74010 0.74648 0.76492 0.78335 0.78925 0.80728 0.82318 0.82833 0.83441 0.85612 0.86431 0.86811 0.87961 0.88327 0.88593 0.89208 0.91581 0.92336 0.92743 0.95046 0.95224 0.95961 0.99618 1.01728 1.02333 1.02707 1.03884 1.05207 1.08057 1.08986 1.10789 1.11248 1.11470 1.12042 1.15294 1.15787 1.19989 1.22123 1.23854 1.24765 1.27444 1.28369 1.31922 1.34411 1.39916 1.41015 1.41198 1.44255 1.44942 1.48717 1.50311 1.53277 1.54203 1.54945 1.56121 1.56647 1.58122 1.58442 1.58898 1.59190 1.60933 1.61591 1.62780 1.64073 1.64418 1.65826 1.66204 1.66696 1.67943 1.68199 1.69076 1.69900 1.71062 1.71425 1.72808 1.73157 1.74657 1.75922 1.76610 1.76713 1.79043 1.80972 1.83553 1.86091 1.86621 1.87769 1.88965 1.89440 1.91849 1.95607 1.97163 1.99406 2.01036 2.03278 2.04365 2.05848 2.08202 2.10141 2.12715 2.13131 2.14135 2.14786 2.17416 2.19376 2.20226 2.22074 2.27187 2.30772 2.33462 2.35399 2.43940 2.44628 2.47637 2.48007 2.48737 2.49399 2.50000 2.52073 2.52304 2.55021 2.55860 2.56484 2.57767 2.59048 2.60252 2.60542 2.62275 2.62995 2.64301 2.65365 2.68386 2.72322 2.75572 2.77173 2.78392 2.79167 2.80898 2.82796 2.85185 2.88371 2.90173 2.93626 2.98012 2.98698 3.01809 3.04114 3.07348 3.10544 3.12758 3.15163 3.16218 3.27302 3.31228 3.33621 3.39660 3.73412 3.77024 3.77802 3.78885 3.79298 3.80834 3.81690 3.82427 3.83941 4.00383 4.02171 4.10442 4.17790 5.03417 5.07812 5.08925 5.11426 5.44144 5.49519 7.14490 7.91516 7.94730 7.96657 13.90920 13.96159 13.98392 17.34432 17.34722 17.35909 17.36178 17.43793 17.45081 17.47253 17.48667 17.50483 23.83272 23.84307 23.87412 23.90893 23.92639 23.98641 49.88552 49.90697 163.26771 189.09991 189.12071 189.15854 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 S S S P O O C C C C C C H H H H H H H H H H H H H H H 0.424453 0.061638 -0.168572 -0.463705 -0.109084 -0.112105 -0.679412 -0.268454 -0.264580 -0.668879 -0.398164 -0.350793 0.242338 0.232487 0.218487 0.226985 0.199275 0.201263 0.159288 0.171127 0.162221 0.195829 0.198973 0.202530 0.195183 0.191971 0.199703 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S S P O O C C C C C C 0.424453 0.061638 -0.168572 -0.463705 -0.109084 -0.112105 -0.204587 0.177018 0.135958 -0.176244 0.199168 0.236064 -0.00000 -1.16261243e+00 -4.18689695e-01 5.37985947e-01 2.66676333e+02 1.00305313e+01 1.97209400e+02 4.25825031e+00 1.51182542e+00 2.05612821e+02 -13.1887 -0.0025 0.0012 0.0019 10.7573 24.0354 27.8795 38.9019 57.6306 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4331 37.8912 57.4914 77.4542 83.5676 102.8569 117.5457 135.4873 148.7732 155.4037 178.9479 182.1164 211.2025 214.6855 254.1962 273.3968 281.9622 321.3906 359.1298 378.3466 388.5577 409.9682 462.4875 617.4532 629.8452 662.3182 723.1032 753.0484 763.3573 784.1927 787.0298 969.3754 984.2661 996.7853 1035.6029 1060.9105 1063.1185 1077.9424 1169.2305 1173.1125 1177.1864 1190.2795 1194.8741 1259.3980 1276.8444 1310.7289 1317.6579 1337.5701 1410.7193 1458.0474 1468.5107 1472.9343 1474.0246 1477.4252 1480.6942 1482.8747 1485.2629 1487.0752 1488.0232 1500.6634 3021.8074 3041.8816 3042.9115 3048.7666 3075.1060 3079.3694 3080.9835 3088.6331 3112.1808 3121.4100 3123.2051 3128.8881 3147.2046 3154.4718 3154.8486 4.4910 4.4264 3.5749 2.6259 3.7110 2.5679 1.3106 2.6299 1.4846 1.5511 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1924.3698424 2.473E-9 2.668E-5 0.2147935 0.2320302 -1924.1378122 -1924.136868 -1924.2017215 -12.4437348,10.7285373,1.7151975,-9.9328715,-0.7648807,1.1052902 C01 [X(C6H15O2P1S3)] 0.8864302 0.8208154 0.597412 -0.9017841 -0.1958018 0.1710561 -0.2409585 -0.4173753 0.1402165 0.1577636 0.1282434 -0.3926054 -0.3386977 0.0043641 -0.0939585 0.0652442 -0.2160962 0.0081494 -0.1398666 0.0283245 -0.315588 -1.450345 -0.4600182 -0.0616543 -0.4841872 -0.7974752 -0.0270416 0.0356001 0.0142917 -0.5321427 3.3148243 0.4841904 0.0596525 0.5133336 2.6411585 -0.0005289 -0.3782433 -0.1790745 2.2760172 -1.4033792 0.552321 -0.3518159 0.395198 -1.7180181 0.2593672 -0.2117569 0.3789805 -1.0067944 -1.0977527 0.2312604 0.0342324 0.3991241 -1.879708 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255.397886|27.7706392|208.758322|1.42663|1.7919717|205.3423463 -0.000004741 -0.000024453 0.000080955 0.000072909 0.000033107 -0.000019853 0.000056397 0.000008092 0.000004643 -0.000025290 0.000010481 -0.000043591 -0.000017402 -0.000005711 -0.000009267 0.000039767 -0.000048635 0.000003776 -0.000015666 -0.000006011 -0.000056752 0.000004113 -0.000006558 0.000020397 0.000021840 -0.000025069 -0.000027175 -0.000029020 0.000047287 0.000042984 -0.000048632 0.000069114 0.000043984 -0.000031779 -0.000007195 -0.000025390 -0.000043963 0.000006524 -0.000034693 0.000018796 0.000015698 0.000013691 -0.000007604 -0.000015851 0.000016422 -0.000011421 -0.000042076 -0.000019145 -0.000006373 0.000004285 0.000007318 -0.000004141 0.000027780 0.000022349 0.000016823 -0.000006919 0.000006281 0.000022220 -0.000022475 -0.000012449 -0.000008019 -0.000019245 -0.000011096 -0.000007187 -0.000005578 0.000006120 -0.000015105 -0.000001494 -0.000007575 0.000001180 -0.000011619 -0.000007119 0.000003287 0.000023672 0.000002891 0.000013882 -0.000003432 -0.000005310 0.000005128 0.000006279 0.000007601 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5214,-.0188,-1.8234;3.5498,.9371,-.138;-3.1536,-1.5357,-.398;-1.4571,-.6452,-.0308;-.3653,-1.4628,.8311;-1.4728,.6391,.9466;.9475,.9143,-1.1585;2.13,.0096,-.8435;2.8803,1.4472,1.5038;2.424,.2999,2.397;-.0036,-2.8247,.4883;-2.3544,1.763,.6952;.6102,1.4737,-.2868;1.1941,1.6278,-1.9466;2.513,-.4566,-1.7534;1.8499,-.7827,-.1521;3.7128,1.9883,1.9612;2.0744,2.1683,1.3496;2.1237,.6959,3.3732;1.562,-.2236,1.9782;3.2279,-.4244,2.5556;.8313,-3.077,1.1394;.3067,-2.8918,-.557;-.8434,-3.4952,.6774;-2.1705,2.1838,-.296;-2.1141,2.4984,1.4606;-3.3971,1.4535,.7867; Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H15O2PS3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5214,-.0188,-1.8234;3.5498,.9371,-.138;-3.1536,-1.5357,-.398;-1.4571,-.6452,-.0308;-.3653,-1.4628,.8311;-1.4728,.6391,.9466;.9475,.9143,-1.1585;2.13,.0096,-.8435;2.8803,1.4472,1.5038;2.424,.2999,2.397;-.0036,-2.8247,.4883;-2.3544,1.763,.6952;.6102,1.4737,-.2868;1.1941,1.6278,-1.9466;2.513,-.4566,-1.7534;1.8499,-.7827,-.1521;3.7128,1.9883,1.9612;2.0744,2.1683,1.3496;2.1237,.6959,3.3732;1.562,-.2236,1.9782;3.2279,-.4244,2.5556;.8313,-3.077,1.1394;.3067,-2.8918,-.557;-.8434,-3.4952,.6774;-2.1705,2.1838,-.296;-2.1141,2.4984,1.4606;-3.3971,1.4535,.7867; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Thiometon CONF223 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 32 32 31 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 398 A 386 A 386 608 398 65 65 1271.8666926080 27 27 27 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 -0.0316411694 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.508714 0.000000 3.355813 7.149624 0.000000 2.116905 5.252018 1.950874 0.000000 3.025864 4.693226 3.047991 1.613499 0.000000 3.001785 5.146985 3.059836 1.613977 2.378654 0.000000 1.862866 2.795300 4.837358 3.079914 3.366400 3.219523 0.000000 2.826774 1.836782 5.522888 3.735792 3.346424 4.071926 1.521774 0.000000 4.979024 1.844919 6.994445 5.054321 4.410747 4.462442 3.332818 2.852938 0.000000 5.156434 2.845993 6.503135 4.674452 3.652337 4.171828 3.898662 3.266750 1.523941 0.000000 3.672182 5.212397 3.516990 2.670641 1.450183 3.790316 4.194775 3.789274 5.253260 4.393105 0.000000 3.588610 6.019590 3.565865 2.670507 3.792190 1.450323 3.880666 5.054840 5.306198 5.279180 5.159052 0.000000 2.422567 2.991876 4.820237 2.971314 3.290026 2.560595 1.089333 2.182455 2.891471 3.445416 4.410580 3.136367 0.000000 2.381029 3.049139 5.595412 3.983161 4.438373 4.057148 1.091309 2.170527 3.844606 4.705640 5.214153 4.426001 1.766225 0.000000 3.066645 2.372112 5.925566 4.331857 3.997138 4.937388 2.164262 1.091862 3.790626 4.219804 4.119007 5.883420 3.081868 2.474195 0.000000 2.999954 2.418089 5.065824 3.312106 2.517267 3.777476 2.169499 1.088144 2.962430 2.828395 2.831139 4.987462 2.578030 3.075786 1.763571 0.000000 6.023267 2.353303 8.070433 6.134447 5.460644 5.453516 4.304997 3.779776 1.093205 2.168385 6.256668 6.201978 3.865851 4.663083 4.606021 3.951555 0.000000 4.646416 2.430066 6.641220 4.721531 4.405238 3.883806 3.022106 3.077724 1.092350 2.170320 5.476275 4.495221 2.303123 3.454235 4.087926 3.318683 1.758050 0.000000 5.874648 3.797398 6.859366 5.119333 4.161399 4.338957 4.686965 4.272150 2.152132 1.095382 5.024155 5.325714 4.036267 5.480206 5.268987 3.832621 2.487918 2.503103 0.000000 4.339934 3.126751 5.441054 3.650925 2.562485 3.319499 3.392900 2.887731 2.180468 1.091965 3.381827 4.575053 2.986196 4.355150 3.857999 2.221255 3.085249 2.525649 1.762591 0.000000 5.779029 3.035218 7.119108 5.356063 4.118669 5.081015 4.559264 3.598272 2.174810 1.093590 4.525228 6.277527 4.305170 5.349523 4.368065 3.059261 2.531721 3.083314 1.772752 1.774454 0.000000 4.467709 5.013408 4.540724 3.538341 2.032864 4.376717 4.606946 3.891684 4.979885 3.939757 1.088414 5.811320 4.774046 5.638239 4.250041 2.823025 5.885219 5.394670 4.571060 3.062599 3.845216 0.000000 3.247097 5.035215 3.719881 2.904311 2.102462 4.230202 3.906217 3.438680 5.449503 4.836966 1.092406 5.506035 4.384336 4.810938 3.497074 2.644604 6.462078 5.688970 5.623095 3.888788 4.930518 1.785280 0.000000 4.294585 6.293596 3.214541 3.000173 2.093509 4.190629 5.101124 4.841218 6.243047 5.294834 1.091150 5.471054 5.266155 6.105894 5.138815 3.911489 7.244010 6.406281 5.799600 4.263965 5.434374 1.786821 1.791782 0.000000 3.147035 5.856733 3.848560 2.929557 4.222179 2.101618 3.475354 4.849858 5.412325 5.649020 5.513194 1.092444 2.869975 3.788741 5.570621 4.998475 6.304546 4.552827 5.841005 4.989987 6.639076 6.224719 5.653854 5.912699 0.000000 4.433690 6.088699 4.561718 3.540931 4.375587 2.032844 4.329312 5.432747 5.104006 5.128774 5.808170 1.088306 3.394867 4.828162 6.361802 5.392565 5.870559 4.202967 4.986532 4.603374 6.186927 6.313764 6.243806 6.176714 1.785489 0.000000 4.153249 7.027086 3.224598 2.972555 4.206915 2.095565 4.790623 5.940540 6.318206 6.148867 5.468751 1.091469 4.148575 5.346030 6.710431 5.780359 7.226058 5.546629 6.143483 5.368894 7.109514 6.207141 5.865529 5.569830 1.791607 1.786661 0.000000 C6H15O2PS3 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 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7703,-.5851,-1.6976;-3.5798,-.0468,-.6416;3.533,.3724,-.0507;1.6139,.0715,.1296;.7205,1.3033,.6662;1.1138,-.9662,1.26;-.985,-.9353,-1.1812;-1.8674,.3043,-1.2055;-3.3131,-.4154,1.1463;-2.6487,.7022,1.9414;.8361,2.6259,.0828;1.6374,-2.3172,1.3233;-.948,-1.3981,-.1958;-1.3332,-1.683,-1.8958;-1.9709,.685,-2.2236;-1.4513,1.0994,-.5901;-4.322,-.6108,1.5192;-2.7512,-1.3478,1.2361;-2.6105,.4228,2.9998;-1.6224,.8798,1.6137;-3.2084,1.6378,1.8557;.0409,3.2147,.5361;.6976,2.5853,-1;1.8082,3.059,.3239;1.4633,-2.8433,.3819;1.0892,-2.8046,2.1273;2.7041,-2.2989,1.5541; 0.8779326 0.3165056 0.3138975 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= 386 RedAO= T EigKep= 2.15D-05 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 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= 392 391 392 392 392 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1924.36984242661 -1924.36984243 1 1.920404731622e+03 -7.102138307519e+03 1.985531011241e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324296250 LenY= 11324137405 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. PT119.300S 2024-09-24T17:38:44.000 -88.86479 -88.83833 -88.81750 -77.19722 -19.16909 -19.16824 -10.22830 -10.22778 -10.21191 -10.19992 -10.19395 -10.15710 -7.95130 -7.92432 -7.90536 -6.67962 -5.91490 -5.91121 -5.90552 -5.88823 -5.88458 -5.87817 -5.86974 -5.86213 -5.86181 -4.84166 -4.84144 -4.83964 -1.09072 -1.04772 -0.82968 -0.79582 -0.76858 -0.72998 -0.71647 -0.69693 -0.67036 -0.62584 -0.57501 -0.56869 -0.52313 -0.50378 -0.49054 -0.46971 -0.46698 -0.45708 -0.44690 -0.44503 -0.42367 -0.41654 -0.40318 -0.39233 -0.38340 -0.37294 -0.36647 -0.36282 -0.34253 -0.33402 -0.32494 -0.30922 -0.30537 -0.27769 -0.25588 -0.25177 -0.22801 -0.02122 -0.00592 0.00509 0.00914 0.01094 0.01651 0.01954 0.02596 0.02772 0.03114 0.04161 0.04432 0.04873 0.05718 0.05840 0.06664 0.06799 0.07144 0.07597 0.07693 0.08050 0.08661 0.09003 0.09392 0.09600 0.10252 0.10597 0.10726 0.11003 0.11289 0.11726 0.12129 0.12723 0.12954 0.13735 0.14047 0.14535 0.14935 0.15496 0.15738 0.16229 0.16892 0.17087 0.17403 0.17982 0.18309 0.18801 0.19298 0.19745 0.19835 0.21216 0.21785 0.22018 0.22423 0.22746 0.23293 0.23753 0.23904 0.24222 0.25661 0.26261 0.26916 0.28197 0.28526 0.29266 0.30051 0.30412 0.30754 0.30870 0.32280 0.32958 0.33495 0.33781 0.34408 0.34853 0.35144 0.35477 0.35693 0.35794 0.36987 0.37741 0.38845 0.39125 0.40166 0.41015 0.41938 0.43235 0.44382 0.45914 0.46569 0.47673 0.48129 0.48840 0.50310 0.51297 0.52204 0.52627 0.53839 0.54955 0.56391 0.59233 0.60095 0.61714 0.62032 0.62471 0.63733 0.64171 0.65152 0.65586 0.66741 0.67238 0.67978 0.68596 0.70408 0.70652 0.71126 0.72397 0.73121 0.73543 0.74010 0.74648 0.76492 0.78335 0.78925 0.80728 0.82318 0.82833 0.83441 0.85612 0.86431 0.86811 0.87961 0.88327 0.88593 0.89208 0.91581 0.92336 0.92743 0.95046 0.95224 0.95961 0.99618 1.01728 1.02333 1.02707 1.03884 1.05207 1.08057 1.08986 1.10789 1.11248 1.11470 1.12042 1.15294 1.15787 1.19989 1.22123 1.23854 1.24765 1.27444 1.28369 1.31922 1.34411 1.39916 1.41015 1.41198 1.44255 1.44942 1.48717 1.50311 1.53277 1.54203 1.54945 1.56121 1.56647 1.58122 1.58442 1.58898 1.59190 1.60933 1.61591 1.62780 1.64073 1.64418 1.65826 1.66204 1.66696 1.67943 1.68199 1.69076 1.69900 1.71062 1.71425 1.72808 1.73157 1.74657 1.75922 1.76610 1.76713 1.79043 1.80972 1.83553 1.86091 1.86621 1.87769 1.88965 1.89440 1.91849 1.95607 1.97163 1.99406 2.01036 2.03278 2.04365 2.05848 2.08202 2.10141 2.12715 2.13131 2.14135 2.14786 2.17416 2.19376 2.20226 2.22074 2.27187 2.30772 2.33462 2.35399 2.43940 2.44628 2.47637 2.48007 2.48737 2.49399 2.50000 2.52073 2.52304 2.55021 2.55860 2.56484 2.57767 2.59048 2.60252 2.60542 2.62275 2.62995 2.64301 2.65365 2.68386 2.72322 2.75572 2.77173 2.78392 2.79167 2.80898 2.82796 2.85185 2.88371 2.90173 2.93626 2.98012 2.98698 3.01809 3.04114 3.07348 3.10544 3.12758 3.15163 3.16218 3.27302 3.31228 3.33621 3.39660 3.73412 3.77024 3.77802 3.78885 3.79298 3.80834 3.81690 3.82427 3.83941 4.00383 4.02171 4.10442 4.17790 5.03417 5.07812 5.08925 5.11426 5.44144 5.49519 7.14490 7.91516 7.94730 7.96657 13.90920 13.96159 13.98392 17.34432 17.34722 17.35909 17.36178 17.43793 17.45081 17.47253 17.48667 17.50483 23.83272 23.84307 23.87412 23.90893 23.92639 23.98641 49.88552 49.90697 163.26771 189.09991 189.12071 189.15854 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 S S S P O O C C C C C C H H H H H H H H H H H H H H H 0.424453 0.061638 -0.168572 -0.463705 -0.109084 -0.112105 -0.679413 -0.268454 -0.264580 -0.668879 -0.398164 -0.350793 0.242338 0.232487 0.218487 0.226985 0.199275 0.201263 0.159288 0.171127 0.162221 0.195829 0.198972 0.202530 0.195183 0.191971 0.199703 -0.00000 -2.9551 -1.0642 1.3674 3.4256 -129.6360 -90.2801 -104.9637 -1.9847 -2.2075 -4.9251 -21.3427 18.0132 3.3295 -1.9847 -2.2075 -4.9251 -18.4587 5.7120 7.8335 16.7636 -14.8949 38.6343 -14.7871 -7.9042 14.4309 -5.5631 -3969.8156 -804.9365 -900.3174 -9.8264 -105.8234 -13.4134 -27.8970 22.1912 -19.7071 -758.3504 -748.9178 -288.7648 -27.9595 17.6529 -9.4907 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-24T00:00:00.000 0 Wavefunction ThiometonCONF223 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1924.3698424 RMSD=2.638e-09 Dipole=0.8864297,0.8208151,0.5974113 Quadrupole=-12.4437377,10.7285362,1.7152015,-9.9328717,-0.764875,1.105293 PG=C01 [X(C6H15O2P1S3)] 0 -0.5213760976 -0.0187695789 -1.8233990626 0 3.5497676431 0.9370520205 -0.1379629176 0 -3.1535841953 -1.5357183115 -0.3979760841 0 -1.4571050277 -0.6451733895 -0.0308268608 0 -0.3653309012 -1.4628090061 0.8310786274 0 -1.4728329064 0.6391188859 0.9465514473 0 0.9475389768 0.9142518062 -1.1585449915 0 2.1299595791 0.0095944624 -0.8434680395 0 2.8803206139 1.4471544053 1.5037933853 0 2.4239770627 0.2998784987 2.3970481634 0 -0.0035971343 -2.8246662498 0.4882598732 0 -2.3543890918 1.7630084311 0.6952221832 0 0.6101762119 1.4736736856 -0.2868337833 0 1.1941355558 1.6277856628 -1.946590594 0 2.5130415914 -0.4566373384 -1.7534338464 0 1.8499215543 -0.7826794321 -0.1521376984 0 3.7128318789 1.9882959746 1.9611638529 0 2.0744490324 2.1682743749 1.3495675077 0 2.1236527616 0.6958544241 3.3731985323 0 1.5620285068 -0.2236066186 1.9782450291 0 3.2278643481 -0.4243857088 2.5556241521 0 0.8312897387 -3.0769938412 1.1393664979 0 0.3066595344 -2.8917910342 -0.5570087516 0 -0.8433542566 -3.4952128819 0.6774270106 0 -2.1705471833 2.1837788556 -0.2960339899 0 -2.1140596112 2.4984286824 1.4606038285 0 -3.3970519328 1.4534944459 0.7866594352 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H15O2PS3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5214,-.0188,-1.8234;3.5498,.9371,-.138;-3.1536,-1.5357,-.398;-1.4571,-.6452,-.0308;-.3653,-1.4628,.8311;-1.4728,.6391,.9466;.9475,.9143,-1.1585;2.13,.0096,-.8435;2.8803,1.4472,1.5038;2.424,.2999,2.397;-.0036,-2.8247,.4883;-2.3544,1.763,.6952;.6102,1.4737,-.2868;1.1941,1.6278,-1.9466;2.513,-.4566,-1.7534;1.8499,-.7827,-.1521;3.7128,1.9883,1.9612;2.0744,2.1683,1.3496;2.1237,.6959,3.3732;1.562,-.2236,1.9782;3.2279,-.4244,2.5556;.8313,-3.077,1.1394;.3067,-2.8918,-.557;-.8434,-3.4952,.6774;-2.1705,2.1838,-.296;-2.1141,2.4984,1.4606;-3.3971,1.4535,.7867; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Thiometon CONF223 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 32 32 31 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 398 A 386 A 386 608 398 65 65 1271.8666926080 27 27 27 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 -0.0316411694 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.508714 0.000000 3.355813 7.149624 0.000000 2.116905 5.252018 1.950874 0.000000 3.025864 4.693226 3.047991 1.613499 0.000000 3.001785 5.146985 3.059836 1.613977 2.378654 0.000000 1.862866 2.795300 4.837358 3.079914 3.366400 3.219523 0.000000 2.826774 1.836782 5.522888 3.735792 3.346424 4.071926 1.521774 0.000000 4.979024 1.844919 6.994445 5.054321 4.410747 4.462442 3.332818 2.852938 0.000000 5.156434 2.845993 6.503135 4.674452 3.652337 4.171828 3.898662 3.266750 1.523941 0.000000 3.672182 5.212397 3.516990 2.670641 1.450183 3.790316 4.194775 3.789274 5.253260 4.393105 0.000000 3.588610 6.019590 3.565865 2.670507 3.792190 1.450323 3.880666 5.054840 5.306198 5.279180 5.159052 0.000000 2.422567 2.991876 4.820237 2.971314 3.290026 2.560595 1.089333 2.182455 2.891471 3.445416 4.410580 3.136367 0.000000 2.381029 3.049139 5.595412 3.983161 4.438373 4.057148 1.091309 2.170527 3.844606 4.705640 5.214153 4.426001 1.766225 0.000000 3.066645 2.372112 5.925566 4.331857 3.997138 4.937388 2.164262 1.091862 3.790626 4.219804 4.119007 5.883420 3.081868 2.474195 0.000000 2.999954 2.418089 5.065824 3.312106 2.517267 3.777476 2.169499 1.088144 2.962430 2.828395 2.831139 4.987462 2.578030 3.075786 1.763571 0.000000 6.023267 2.353303 8.070433 6.134447 5.460644 5.453516 4.304997 3.779776 1.093205 2.168385 6.256668 6.201978 3.865851 4.663083 4.606021 3.951555 0.000000 4.646416 2.430066 6.641220 4.721531 4.405238 3.883806 3.022106 3.077724 1.092350 2.170320 5.476275 4.495221 2.303123 3.454235 4.087926 3.318683 1.758050 0.000000 5.874648 3.797398 6.859366 5.119333 4.161399 4.338957 4.686965 4.272150 2.152132 1.095382 5.024155 5.325714 4.036267 5.480206 5.268987 3.832621 2.487918 2.503103 0.000000 4.339934 3.126751 5.441054 3.650925 2.562485 3.319499 3.392900 2.887731 2.180468 1.091965 3.381827 4.575053 2.986196 4.355150 3.857999 2.221255 3.085249 2.525649 1.762591 0.000000 5.779029 3.035218 7.119108 5.356063 4.118669 5.081015 4.559264 3.598272 2.174810 1.093590 4.525228 6.277527 4.305170 5.349523 4.368065 3.059261 2.531721 3.083314 1.772752 1.774454 0.000000 4.467709 5.013408 4.540724 3.538341 2.032864 4.376717 4.606946 3.891684 4.979885 3.939757 1.088414 5.811320 4.774046 5.638239 4.250041 2.823025 5.885219 5.394670 4.571060 3.062599 3.845216 0.000000 3.247097 5.035215 3.719881 2.904311 2.102462 4.230202 3.906217 3.438680 5.449503 4.836966 1.092406 5.506035 4.384336 4.810938 3.497074 2.644604 6.462078 5.688970 5.623095 3.888788 4.930518 1.785280 0.000000 4.294585 6.293596 3.214541 3.000173 2.093509 4.190629 5.101124 4.841218 6.243047 5.294834 1.091150 5.471054 5.266155 6.105894 5.138815 3.911489 7.244010 6.406281 5.799600 4.263965 5.434374 1.786821 1.791782 0.000000 3.147035 5.856733 3.848560 2.929557 4.222179 2.101618 3.475354 4.849858 5.412325 5.649020 5.513194 1.092444 2.869975 3.788741 5.570621 4.998475 6.304546 4.552827 5.841005 4.989987 6.639076 6.224719 5.653854 5.912699 0.000000 4.433690 6.088699 4.561718 3.540931 4.375587 2.032844 4.329312 5.432747 5.104006 5.128774 5.808170 1.088306 3.394867 4.828162 6.361802 5.392565 5.870559 4.202967 4.986532 4.603374 6.186927 6.313764 6.243806 6.176714 1.785489 0.000000 4.153249 7.027086 3.224598 2.972555 4.206915 2.095565 4.790623 5.940540 6.318206 6.148867 5.468751 1.091469 4.148575 5.346030 6.710431 5.780359 7.226058 5.546629 6.143483 5.368894 7.109514 6.207141 5.865529 5.569830 1.791607 1.786661 0.000000 C6H15O2PS3 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 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7703,-.5851,-1.6976;-3.5798,-.0468,-.6416;3.533,.3724,-.0507;1.6139,.0715,.1296;.7205,1.3033,.6662;1.1138,-.9662,1.26;-.985,-.9353,-1.1812;-1.8674,.3043,-1.2055;-3.3131,-.4154,1.1463;-2.6487,.7022,1.9414;.8361,2.6259,.0828;1.6374,-2.3172,1.3233;-.948,-1.3981,-.1958;-1.3332,-1.683,-1.8958;-1.9709,.685,-2.2236;-1.4513,1.0994,-.5901;-4.322,-.6108,1.5192;-2.7512,-1.3478,1.2361;-2.6105,.4228,2.9998;-1.6224,.8798,1.6137;-3.2084,1.6378,1.8557;.0409,3.2147,.5361;.6976,2.5853,-1;1.8082,3.059,.3239;1.4633,-2.8433,.3819;1.0892,-2.8046,2.1273;2.7041,-2.2989,1.5541; 0.8779326 0.3165056 0.3138975 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= 386 RedAO= T EigKep= 2.15D-05 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 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= 392 391 392 392 392 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1924.36984242661 -1924.36984243 1 1.920404731622e+03 -7.102138307519e+03 1.985531011241e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324296250 LenY= 11324137405 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9670 249.61 0.0034 0.000 64 66 0.22476 65 66 0.65227 65 67 -0.12215 -1924.18730711 2 Singlet-A 5.2228 237.39 0.0292 0.000 64 66 0.45557 65 67 0.46967 65 69 -0.11048 65 70 -0.13678 3 Singlet-A 5.2578 235.81 0.0183 0.000 63 66 -0.19090 64 66 0.44296 65 66 -0.23688 65 67 -0.37663 65 70 0.15293 4 Singlet-A 5.4192 228.79 0.0123 0.000 63 66 0.62600 64 66 0.12111 65 68 -0.12557 65 70 0.18521 5 Singlet-A 5.4987 225.48 0.0276 0.000 63 66 -0.22024 65 67 0.26192 65 68 -0.29968 65 69 0.13166 65 70 0.45328 65 74 0.10595 65 75 -0.13134 6 Singlet-A 5.6894 217.92 0.0350 0.000 62 66 0.27729 64 67 0.52152 65 68 0.29842 7 Singlet-A 5.7792 214.54 0.0304 0.000 63 69 -0.12230 64 67 -0.21813 64 69 -0.10283 65 68 0.47121 65 69 -0.13874 65 70 0.35274 8 Singlet-A 5.8158 213.19 0.0063 0.000 62 66 -0.18619 63 67 0.21306 63 69 0.17646 64 67 -0.12328 64 69 0.12246 65 67 0.14289 65 68 0.21874 65 69 0.47402 65 71 0.15542 9 Singlet-A 5.9557 208.18 0.0135 0.000 62 66 0.16732 63 67 -0.25432 63 69 -0.20095 64 67 -0.19407 64 69 -0.15180 65 67 0.11390 65 70 -0.12044 65 71 0.43429 65 72 0.15607 65 73 0.16459 10 Singlet-A 5.9665 207.80 0.0054 0.000 62 66 0.49046 64 67 -0.26004 65 69 0.24226 65 71 -0.22199 65 72 -0.17392 65 73 -0.12428 PT3989.900S 2024-09-24T17:47:06.000 -88.86479 -88.83833 -88.81750 -77.19722 -19.16909 -19.16824 -10.22830 -10.22778 -10.21191 -10.19992 -10.19395 -10.15710 -7.95130 -7.92432 -7.90536 -6.67962 -5.91490 -5.91121 -5.90552 -5.88823 -5.88458 -5.87817 -5.86974 -5.86213 -5.86181 -4.84166 -4.84144 -4.83964 -1.09072 -1.04772 -0.82968 -0.79582 -0.76858 -0.72998 -0.71647 -0.69693 -0.67036 -0.62584 -0.57501 -0.56869 -0.52313 -0.50378 -0.49054 -0.46971 -0.46698 -0.45708 -0.44690 -0.44503 -0.42367 -0.41654 -0.40318 -0.39233 -0.38340 -0.37294 -0.36647 -0.36282 -0.34253 -0.33402 -0.32494 -0.30922 -0.30537 -0.27769 -0.25588 -0.25177 -0.22801 -0.02122 -0.00592 0.00509 0.00914 0.01094 0.01651 0.01954 0.02596 0.02772 0.03114 0.04161 0.04432 0.04873 0.05718 0.05840 0.06664 0.06799 0.07144 0.07597 0.07693 0.08050 0.08661 0.09003 0.09392 0.09600 0.10252 0.10597 0.10726 0.11003 0.11289 0.11726 0.12129 0.12723 0.12954 0.13735 0.14047 0.14535 0.14935 0.15496 0.15738 0.16229 0.16892 0.17087 0.17403 0.17982 0.18309 0.18801 0.19298 0.19745 0.19835 0.21216 0.21785 0.22018 0.22423 0.22746 0.23293 0.23753 0.23904 0.24222 0.25661 0.26261 0.26916 0.28197 0.28526 0.29266 0.30051 0.30412 0.30754 0.30870 0.32280 0.32958 0.33495 0.33781 0.34408 0.34853 0.35144 0.35477 0.35693 0.35794 0.36987 0.37741 0.38845 0.39125 0.40166 0.41015 0.41938 0.43235 0.44382 0.45914 0.46569 0.47673 0.48129 0.48840 0.50310 0.51297 0.52204 0.52627 0.53839 0.54955 0.56391 0.59233 0.60095 0.61714 0.62032 0.62471 0.63733 0.64171 0.65152 0.65586 0.66741 0.67238 0.67978 0.68596 0.70408 0.70652 0.71126 0.72397 0.73121 0.73543 0.74010 0.74648 0.76492 0.78335 0.78925 0.80728 0.82318 0.82833 0.83441 0.85612 0.86431 0.86811 0.87961 0.88327 0.88593 0.89208 0.91581 0.92336 0.92743 0.95046 0.95224 0.95961 0.99618 1.01728 1.02333 1.02707 1.03884 1.05207 1.08057 1.08986 1.10789 1.11248 1.11470 1.12042 1.15294 1.15787 1.19989 1.22123 1.23854 1.24765 1.27444 1.28369 1.31922 1.34411 1.39916 1.41015 1.41198 1.44255 1.44942 1.48717 1.50311 1.53277 1.54203 1.54945 1.56121 1.56647 1.58122 1.58442 1.58898 1.59190 1.60933 1.61591 1.62780 1.64073 1.64418 1.65826 1.66204 1.66696 1.67943 1.68199 1.69076 1.69900 1.71062 1.71425 1.72808 1.73157 1.74657 1.75922 1.76610 1.76713 1.79043 1.80972 1.83553 1.86091 1.86621 1.87769 1.88965 1.89440 1.91849 1.95607 1.97163 1.99406 2.01036 2.03278 2.04365 2.05848 2.08202 2.10141 2.12715 2.13131 2.14135 2.14786 2.17416 2.19376 2.20226 2.22074 2.27187 2.30772 2.33462 2.35399 2.43940 2.44628 2.47637 2.48007 2.48737 2.49399 2.50000 2.52073 2.52304 2.55021 2.55860 2.56484 2.57767 2.59048 2.60252 2.60542 2.62275 2.62995 2.64301 2.65365 2.68386 2.72322 2.75572 2.77173 2.78392 2.79167 2.80898 2.82796 2.85185 2.88371 2.90173 2.93626 2.98012 2.98698 3.01809 3.04114 3.07348 3.10544 3.12758 3.15163 3.16218 3.27302 3.31228 3.33621 3.39660 3.73412 3.77024 3.77802 3.78885 3.79298 3.80834 3.81690 3.82427 3.83941 4.00383 4.02171 4.10442 4.17790 5.03417 5.07812 5.08925 5.11426 5.44144 5.49519 7.14490 7.91516 7.94730 7.96657 13.90920 13.96159 13.98392 17.34432 17.34722 17.35909 17.36178 17.43793 17.45081 17.47253 17.48667 17.50483 23.83272 23.84307 23.87412 23.90893 23.92639 23.98641 49.88552 49.90697 163.26771 189.09991 189.12071 189.15854 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 S S S P O O C C C C C C H H H H H H H H H H H H H H H 0.424453 0.061638 -0.168572 -0.463705 -0.109084 -0.112105 -0.679413 -0.268454 -0.264580 -0.668879 -0.398164 -0.350793 0.242338 0.232487 0.218487 0.226985 0.199275 0.201263 0.159288 0.171127 0.162221 0.195829 0.198972 0.202530 0.195183 0.191971 0.199703 -0.00000 -2.9551 -1.0642 1.3674 3.4256 -129.6360 -90.2801 -104.9637 -1.9847 -2.2075 -4.9251 -21.3427 18.0132 3.3295 -1.9847 -2.2075 -4.9251 -18.4587 5.7120 7.8335 16.7636 -14.8949 38.6343 -14.7871 -7.9042 14.4309 -5.5631 -3969.8156 -804.9365 -900.3174 -9.8264 -105.8234 -13.4134 -27.8970 22.1912 -19.7071 -758.3504 -748.9178 -288.7648 -27.9595 17.6529 -9.4907 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-24T00:00:00.000 0 Electronic spectrum Thiometon CONF223 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1924.3698424 RMSD=2.637e-09 PG=C01 [X(C6H15O2P1S3)] 0 -0.5213760976 -0.0187695789 -1.8233990626 0 3.5497676431 0.9370520205 -0.1379629176 0 -3.1535841953 -1.5357183115 -0.3979760841 0 -1.4571050277 -0.6451733895 -0.0308268608 0 -0.3653309012 -1.4628090061 0.8310786274 0 -1.4728329064 0.6391188859 0.9465514473 0 0.9475389768 0.9142518062 -1.1585449915 0 2.1299595791 0.0095944624 -0.8434680395 0 2.8803206139 1.4471544053 1.5037933853 0 2.4239770627 0.2998784987 2.3970481634 0 -0.0035971343 -2.8246662498 0.4882598732 0 -2.3543890918 1.7630084311 0.6952221832 0 0.6101762119 1.4736736856 -0.2868337833 0 1.1941355558 1.6277856628 -1.946590594 0 2.5130415914 -0.4566373384 -1.7534338464 0 1.8499215543 -0.7826794321 -0.1521376984 0 3.7128318789 1.9882959746 1.9611638529 0 2.0744490324 2.1682743749 1.3495675077 0 2.1236527616 0.6958544241 3.3731985323 0 1.5620285068 -0.2236066186 1.9782450291 0 3.2278643481 -0.4243857088 2.5556241521 0 0.8312897387 -3.0769938412 1.1393664979 0 0.3066595344 -2.8917910342 -0.5570087516 0 -0.8433542566 -3.4952128819 0.6774270106 0 -2.1705471833 2.1837788556 -0.2960339899 0 -2.1140596112 2.4984286824 1.4606038285 0 -3.3970519328 1.4534944459 0.7866594352 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H15O2PS3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5214,-.0188,-1.8234;3.5498,.9371,-.138;-3.1536,-1.5357,-.398;-1.4571,-.6452,-.0308;-.3653,-1.4628,.8311;-1.4728,.6391,.9466;.9475,.9143,-1.1585;2.13,.0096,-.8435;2.8803,1.4472,1.5038;2.424,.2999,2.397;-.0036,-2.8247,.4883;-2.3544,1.763,.6952;.6102,1.4737,-.2868;1.1941,1.6278,-1.9466;2.513,-.4566,-1.7534;1.8499,-.7827,-.1521;3.7128,1.9883,1.9612;2.0744,2.1683,1.3496;2.1237,.6959,3.3732;1.562,-.2236,1.9782;3.2279,-.4244,2.5556;.8313,-3.077,1.1394;.3067,-2.8918,-.557;-.8434,-3.4952,.6774;-2.1705,2.1838,-.296;-2.1141,2.4984,1.4606;-3.3971,1.4535,.7867; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Thiometon CONF223 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 32 32 31 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 707 A 635 A 635 917 707 65 65 1271.8666926080 27 27 27 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 -0.0316411694 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.508714 0.000000 3.355813 7.149624 0.000000 2.116905 5.252018 1.950874 0.000000 3.025864 4.693226 3.047991 1.613499 0.000000 3.001785 5.146985 3.059836 1.613977 2.378654 0.000000 1.862866 2.795300 4.837358 3.079914 3.366400 3.219523 0.000000 2.826774 1.836782 5.522888 3.735792 3.346424 4.071926 1.521774 0.000000 4.979024 1.844919 6.994445 5.054321 4.410747 4.462442 3.332818 2.852938 0.000000 5.156434 2.845993 6.503135 4.674452 3.652337 4.171828 3.898662 3.266750 1.523941 0.000000 3.672182 5.212397 3.516990 2.670641 1.450183 3.790316 4.194775 3.789274 5.253260 4.393105 0.000000 3.588610 6.019590 3.565865 2.670507 3.792190 1.450323 3.880666 5.054840 5.306198 5.279180 5.159052 0.000000 2.422567 2.991876 4.820237 2.971314 3.290026 2.560595 1.089333 2.182455 2.891471 3.445416 4.410580 3.136367 0.000000 2.381029 3.049139 5.595412 3.983161 4.438373 4.057148 1.091309 2.170527 3.844606 4.705640 5.214153 4.426001 1.766225 0.000000 3.066645 2.372112 5.925566 4.331857 3.997138 4.937388 2.164262 1.091862 3.790626 4.219804 4.119007 5.883420 3.081868 2.474195 0.000000 2.999954 2.418089 5.065824 3.312106 2.517267 3.777476 2.169499 1.088144 2.962430 2.828395 2.831139 4.987462 2.578030 3.075786 1.763571 0.000000 6.023267 2.353303 8.070433 6.134447 5.460644 5.453516 4.304997 3.779776 1.093205 2.168385 6.256668 6.201978 3.865851 4.663083 4.606021 3.951555 0.000000 4.646416 2.430066 6.641220 4.721531 4.405238 3.883806 3.022106 3.077724 1.092350 2.170320 5.476275 4.495221 2.303123 3.454235 4.087926 3.318683 1.758050 0.000000 5.874648 3.797398 6.859366 5.119333 4.161399 4.338957 4.686965 4.272150 2.152132 1.095382 5.024155 5.325714 4.036267 5.480206 5.268987 3.832621 2.487918 2.503103 0.000000 4.339934 3.126751 5.441054 3.650925 2.562485 3.319499 3.392900 2.887731 2.180468 1.091965 3.381827 4.575053 2.986196 4.355150 3.857999 2.221255 3.085249 2.525649 1.762591 0.000000 5.779029 3.035218 7.119108 5.356063 4.118669 5.081015 4.559264 3.598272 2.174810 1.093590 4.525228 6.277527 4.305170 5.349523 4.368065 3.059261 2.531721 3.083314 1.772752 1.774454 0.000000 4.467709 5.013408 4.540724 3.538341 2.032864 4.376717 4.606946 3.891684 4.979885 3.939757 1.088414 5.811320 4.774046 5.638239 4.250041 2.823025 5.885219 5.394670 4.571060 3.062599 3.845216 0.000000 3.247097 5.035215 3.719881 2.904311 2.102462 4.230202 3.906217 3.438680 5.449503 4.836966 1.092406 5.506035 4.384336 4.810938 3.497074 2.644604 6.462078 5.688970 5.623095 3.888788 4.930518 1.785280 0.000000 4.294585 6.293596 3.214541 3.000173 2.093509 4.190629 5.101124 4.841218 6.243047 5.294834 1.091150 5.471054 5.266155 6.105894 5.138815 3.911489 7.244010 6.406281 5.799600 4.263965 5.434374 1.786821 1.791782 0.000000 3.147035 5.856733 3.848560 2.929557 4.222179 2.101618 3.475354 4.849858 5.412325 5.649020 5.513194 1.092444 2.869975 3.788741 5.570621 4.998475 6.304546 4.552827 5.841005 4.989987 6.639076 6.224719 5.653854 5.912699 0.000000 4.433690 6.088699 4.561718 3.540931 4.375587 2.032844 4.329312 5.432747 5.104006 5.128774 5.808170 1.088306 3.394867 4.828162 6.361802 5.392565 5.870559 4.202967 4.986532 4.603374 6.186927 6.313764 6.243806 6.176714 1.785489 0.000000 4.153249 7.027086 3.224598 2.972555 4.206915 2.095565 4.790623 5.940540 6.318206 6.148867 5.468751 1.091469 4.148575 5.346030 6.710431 5.780359 7.226058 5.546629 6.143483 5.368894 7.109514 6.207141 5.865529 5.569830 1.791607 1.786661 0.000000 C6H15O2PS3 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 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7703,-.5851,-1.6976;-3.5798,-.0468,-.6416;3.533,.3724,-.0507;1.6139,.0715,.1296;.7205,1.3033,.6662;1.1138,-.9662,1.26;-.985,-.9353,-1.1812;-1.8674,.3043,-1.2055;-3.3131,-.4154,1.1463;-2.6487,.7022,1.9414;.8361,2.6259,.0828;1.6374,-2.3172,1.3233;-.948,-1.3981,-.1958;-1.3332,-1.683,-1.8958;-1.9709,.685,-2.2236;-1.4513,1.0994,-.5901;-4.322,-.6108,1.5192;-2.7512,-1.3478,1.2361;-2.6105,.4228,2.9998;-1.6224,.8798,1.6137;-3.2084,1.6378,1.8557;.0409,3.2147,.5361;.6976,2.5853,-1;1.8082,3.059,.3239;1.4633,-2.8433,.3819;1.0892,-2.8046,2.1273;2.7041,-2.2989,1.5541; 0.8779326 0.3165056 0.3138975 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= 635 RedAO= T EigKep= 1.22D-05 NBF= 635 NBsUse= 635 1.00D-06 EigRej= -1.00D+00 NBFU= 635 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= 700 700 700 700 700 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1924.37372193370 -1924.44015029119 -0.066428357496 -1924.43627578878 0.003874502419 -1924.44276129740 -0.006485508623 -1924.44287983903 -0.000118541634 -1924.44288473424 -0.000004895212 -1924.44288539309 -0.000000658850 -1924.44288544152 -0.000000048423 -1924.44288544734 -0.000000005826 -1924.44288544766 -0.000000000311 -1924.44288544766 -0.000000000009 -1924.44288545 11 1.920157860818e+03 -7.102530457319e+03 1.986096988824e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323608734 LenY= 11323108178 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. PT3384.600S 2024-09-24T17:54:11.000 -88.86155 -88.83755 -88.81385 -77.18338 -19.16669 -19.16571 -10.22499 -10.22449 -10.20880 -10.19751 -10.19220 -10.15604 -7.94708 -7.92248 -7.90117 -6.66193 -5.91022 -5.90700 -5.90223 -5.88608 -5.88279 -5.87705 -5.86455 -5.85855 -5.85831 -4.82432 -4.82416 -4.82228 -1.08250 -1.04111 -0.82588 -0.79065 -0.76272 -0.72637 -0.70977 -0.69349 -0.66723 -0.62333 -0.57213 -0.56598 -0.51830 -0.50003 -0.48740 -0.46746 -0.46499 -0.45536 -0.44431 -0.44250 -0.42217 -0.41469 -0.40053 -0.38984 -0.38194 -0.37121 -0.36371 -0.36142 -0.34132 -0.33211 -0.32344 -0.30683 -0.30428 -0.27554 -0.25431 -0.25059 -0.22763 -0.01813 -0.00657 0.00431 0.00832 0.00962 0.01514 0.01925 0.02462 0.02565 0.02983 0.03990 0.04231 0.04688 0.05451 0.05607 0.06415 0.06587 0.07042 0.07319 0.07550 0.07873 0.08418 0.08751 0.09150 0.09355 0.09960 0.10332 0.10389 0.10696 0.11039 0.11439 0.11883 0.12332 0.12585 0.13340 0.13810 0.13976 0.14410 0.14909 0.15173 0.15715 0.16279 0.16415 0.16916 0.17106 0.17660 0.18171 0.18735 0.18915 0.19154 0.19921 0.20892 0.21214 0.21378 0.21768 0.21888 0.22521 0.22919 0.23313 0.23465 0.24287 0.24636 0.25050 0.25474 0.25904 0.26189 0.26795 0.27638 0.27873 0.28065 0.28768 0.29285 0.29584 0.30425 0.30821 0.31136 0.31322 0.32056 0.32306 0.32662 0.33082 0.33404 0.33869 0.34137 0.34819 0.35023 0.35431 0.36135 0.36917 0.37336 0.37516 0.38345 0.38885 0.39237 0.40022 0.40589 0.41328 0.41947 0.42567 0.43553 0.43611 0.44058 0.45254 0.45325 0.45932 0.46683 0.47276 0.48639 0.49191 0.49800 0.50633 0.51284 0.52041 0.52395 0.53225 0.54014 0.54226 0.54637 0.55150 0.55823 0.56714 0.57598 0.57937 0.58464 0.58778 0.60530 0.60641 0.61215 0.61839 0.62353 0.63072 0.63751 0.64571 0.64706 0.65809 0.66639 0.67188 0.67787 0.68360 0.69159 0.69660 0.70086 0.70356 0.71386 0.71591 0.73234 0.73697 0.74282 0.75499 0.76000 0.76631 0.76881 0.77756 0.79149 0.80003 0.81746 0.82033 0.83228 0.83815 0.84343 0.84602 0.86275 0.86825 0.87953 0.88954 0.90056 0.91295 0.92016 0.92618 0.93699 0.94489 0.95446 0.96484 0.97295 0.98300 0.98811 0.99113 0.99995 1.00811 1.01450 1.01938 1.02363 1.02714 1.03025 1.03622 1.03953 1.04414 1.04935 1.06122 1.06859 1.08463 1.08627 1.08738 1.09419 1.09783 1.10398 1.10660 1.11295 1.12745 1.13300 1.14041 1.14439 1.15254 1.15912 1.16407 1.16636 1.17007 1.17387 1.17753 1.18623 1.19295 1.20268 1.20505 1.22303 1.22719 1.23540 1.24082 1.25129 1.25697 1.26623 1.26876 1.28046 1.28315 1.28935 1.30627 1.31056 1.31592 1.33705 1.34275 1.35585 1.35821 1.36136 1.36709 1.37534 1.37960 1.39140 1.39476 1.39994 1.40799 1.41640 1.43127 1.44013 1.45041 1.46173 1.46705 1.47600 1.47889 1.49046 1.49643 1.50294 1.50663 1.51836 1.53428 1.55036 1.56619 1.58685 1.59467 1.60211 1.62584 1.63769 1.65679 1.66492 1.66687 1.69573 1.70742 1.72293 1.73237 1.73989 1.74946 1.75894 1.76764 1.77582 1.79483 1.79650 1.82099 1.83456 1.85020 1.85211 1.86299 1.87746 1.89051 1.89267 1.90226 1.91713 1.92159 1.93273 1.93984 1.95316 1.95957 1.97275 1.97751 1.99114 1.99547 2.01249 2.02522 2.03598 2.04648 2.05819 2.07201 2.07553 2.08721 2.10793 2.11136 2.11634 2.12637 2.13702 2.15650 2.17654 2.18015 2.19405 2.20888 2.22561 2.23557 2.25248 2.28030 2.28784 2.29902 2.30436 2.31429 2.33470 2.34221 2.34979 2.36660 2.38820 2.42226 2.44262 2.45088 2.46321 2.46493 2.49568 2.51612 2.58918 2.67858 2.70941 2.71946 2.74555 2.76863 2.79066 2.80542 2.82145 2.84388 2.84666 2.87362 2.88341 2.92198 2.92685 2.93567 2.94663 2.95697 2.96824 2.97742 2.98649 3.00890 3.02528 3.04191 3.05771 3.06437 3.07922 3.08930 3.10659 3.12475 3.13892 3.15615 3.17055 3.20563 3.20755 3.21926 3.23060 3.26773 3.27724 3.29139 3.30315 3.31716 3.33143 3.34137 3.34961 3.35692 3.36096 3.37295 3.38892 3.41284 3.42652 3.43249 3.44691 3.49223 3.53237 3.54851 3.55707 3.57650 3.58443 3.60257 3.61966 3.63309 3.64107 3.66598 3.69526 3.71929 3.76864 3.77320 3.78400 3.79306 3.79500 3.85624 3.86412 3.87986 3.88404 3.91109 3.93431 3.96965 4.08793 4.10081 4.12175 4.12551 4.16429 4.18980 4.20991 4.23455 4.26041 4.27209 4.27403 4.28172 4.29871 4.30228 4.32563 4.34245 4.35001 4.36922 4.39280 4.40942 4.41837 4.43413 4.43962 4.44336 4.46788 4.47196 4.47579 4.48678 4.49606 4.50575 4.53923 4.56136 4.57360 4.58673 4.60903 4.61982 4.64905 4.65147 4.68166 4.68875 4.69768 4.71707 4.72033 4.73398 4.75309 4.80153 4.81191 4.83035 4.84195 4.85220 4.88047 4.89407 4.96379 4.98555 5.04455 5.04531 5.06969 5.11015 5.14279 5.16250 5.23773 5.25205 5.26093 5.27208 5.29809 5.35318 5.39056 5.40343 5.48292 5.49428 5.49670 5.52024 5.52479 5.56420 5.57807 5.59684 5.60920 5.66057 5.68542 5.74072 5.74754 5.76478 5.77635 5.79265 5.81326 5.82545 5.83657 5.85161 5.86362 6.00413 6.25248 6.38034 6.43548 7.15957 7.16692 7.17481 7.19149 7.26306 7.27065 7.27361 7.30472 7.32961 7.34853 7.36983 7.38505 7.54724 7.64119 7.65185 7.69448 7.80129 7.83218 7.85203 7.90377 7.92700 7.94510 7.95218 8.01334 8.05519 8.10170 8.10528 8.14790 8.16732 8.17552 8.18815 8.21998 8.26744 8.44199 14.20364 14.25254 14.29252 14.38790 14.40182 14.41423 14.43176 14.45997 14.49845 14.69907 14.75527 14.84890 14.95108 17.44264 17.48035 17.50916 17.53505 17.75577 17.80236 17.90784 17.91588 17.94368 24.09468 24.17203 24.26697 24.27856 24.42612 24.45606 50.11685 50.14661 164.05020 189.29908 189.32690 189.38570 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 S S S P O O C C C C C C H H H H H H H H H H H H H H H -0.448787 -0.446077 -0.632299 0.994279 -0.380100 -0.486080 -0.130054 -0.194617 -0.279957 -0.460000 -0.203096 -0.155360 0.220112 0.176424 0.181520 0.241301 0.172700 0.171722 0.157326 0.271007 0.164595 0.175149 0.183053 0.177120 0.183377 0.168251 0.178493 -0.00000 -3.0837 -1.0356 1.4767 3.5725 -128.9603 -90.3149 -103.8154 -1.9408 -2.3200 -4.6400 -21.2634 17.3820 3.8814 -1.9408 -2.3200 -4.6400 -17.3313 5.4810 8.0965 16.1485 -14.3868 37.6887 -14.0026 -7.7410 14.0406 -5.2223 -3951.5053 -811.0976 -895.3018 -9.2288 -105.1049 -12.3295 -25.5778 22.1430 -18.8769 -757.0016 -746.0383 -288.4339 -26.9415 16.7382 -9.1113 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-24T00:00:00.000 0 Single Point Thiometon CONF223 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1924.4428854 RMSD=4.778e-09 Dipole=0.9297726,0.8314219,0.6478731 Quadrupole=-12.4805808,10.2953443,2.1852364,-9.7267977,-0.7329005,1.0812987 PG=C01[X(C6H15O2P1S3)] 0 -0.5213760976 -0.0187695789 -1.8233990626 0 3.5497676431 0.9370520205 -0.1379629176 0 -3.1535841953 -1.5357183115 -0.3979760841 0 -1.4571050277 -0.6451733895 -0.0308268608 0 -0.3653309012 -1.4628090061 0.8310786274 0 -1.4728329064 0.6391188859 0.9465514473 0 0.9475389768 0.9142518062 -1.1585449915 0 2.1299595791 0.0095944624 -0.8434680395 0 2.8803206139 1.4471544053 1.5037933853 0 2.4239770627 0.2998784987 2.3970481634 0 -0.0035971343 -2.8246662498 0.4882598732 0 -2.3543890918 1.7630084311 0.6952221832 0 0.6101762119 1.4736736856 -0.2868337833 0 1.1941355558 1.6277856628 -1.946590594 0 2.5130415914 -0.4566373384 -1.7534338464 0 1.8499215543 -0.7826794321 -0.1521376984 0 3.7128318789 1.9882959746 1.9611638529 0 2.0744490324 2.1682743749 1.3495675077 0 2.1236527616 0.6958544241 3.3731985323 0 1.5620285068 -0.2236066186 1.9782450291 0 3.2278643481 -0.4243857088 2.5556241521 0 0.8312897387 -3.0769938412 1.1393664979 0 0.3066595344 -2.8917910342 -0.5570087516 0 -0.8433542566 -3.4952128819 0.6774270106 0 -2.1705471833 2.1837788556 -0.2960339899 0 -2.1140596112 2.4984286824 1.4606038285 0 -3.3970519328 1.4534944459 0.7866594352