Gaussian 16 GINC-CABRERA ALCAMI Optimization Tetradifon CONF1 octanol EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 89 89 494 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(C12H6Cl4O2S)] C1[X(C12H6Cl4O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 350.00419999999986 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;5;20;21;22;23;24;25/rA:25nCl0Cl0Cl0Cl0S0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2114,.4496,2.4404;-4.253,-.2677,-1.8135;-4.463,1.9682,.3837;5.4408,1.7306,-1.0039;.4879,-1.869,.1583;.273,-2.6708,-1.0384;.6531,-2.5278,1.4429;-.8956,-.7414,.2591;1.8785,-.8148,-.1374;-1.0033,.2344,1.2454;-1.9039,-.8908,-.6785;1.9039,-.0564,-1.3007;2.9386,-.8096,.7545;-3.0132,-.0643,-.646;-2.1026,1.0728,1.2712;-3.108,.9227,.3291;3.0031,.7394,-1.5654;4.047,-.0247,.482;4.0655,.7442,-.6712;-1.8284,-1.6516,-1.4435;1.0771,-.0647,-2;2.917,-1.4018,1.6589;-2.1833,1.8419,2.0272;3.0306,1.3431,-2.4619;4.883,-.0155,1.1677; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461247/Gau-3671381.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461247/" 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 Tetradifon CONF1 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 35 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 4 5 5 5 5 8 8 9 9 10 11 11 12 12 13 13 14 15 15 17 17 18 18 10 14 16 19 6 7 8 9 10 11 12 13 15 14 20 17 21 18 22 16 16 23 19 24 19 25 1.7175 1.7151 1.7123 1.7248 1.4565 1.4531 1.7877 1.7699 1.3916 1.385 1.3889 1.3855 1.3828 1.3837 1.0816 1.3826 1.0829 1.3852 1.0813 1.3907 1.386 1.0815 1.3886 1.0812 1.3862 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 5 5 10 5 5 12 1 1 8 8 8 14 9 9 17 9 9 18 2 2 11 10 10 16 3 3 14 12 12 19 13 13 19 4 4 17 5 5 5 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 8 9 8 9 9 10 11 11 12 13 13 8 15 15 14 20 20 17 21 21 18 22 22 11 16 16 16 23 23 14 15 15 19 24 24 19 25 25 17 18 18 119.5768 106.2204 107.8496 108.9131 109.1764 103.9912 122.8294 117.2088 119.9423 118.6599 119.7261 121.5426 121.7535 118.2508 119.9914 120.2195 120.2602 119.5199 119.2894 121.511 119.1956 119.191 121.4062 119.4024 119.5163 120.8097 119.6737 119.8937 120.2306 119.8749 120.6418 119.0934 120.2647 119.1401 120.0226 120.8364 119.2551 119.9143 120.8304 119.1973 119.2307 121.572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 6 6 7 7 9 9 6 6 7 7 8 8 5 5 11 11 5 5 10 10 5 5 13 13 5 5 12 12 1 1 8 8 8 8 20 20 9 9 21 21 9 9 22 22 2 2 11 11 10 10 23 23 12 12 24 24 13 13 25 25 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 10 11 10 11 10 11 12 13 12 13 12 13 1 15 1 15 14 20 14 20 17 21 17 21 18 22 18 22 16 23 16 23 2 16 2 16 19 24 19 24 19 25 19 25 3 15 3 15 3 14 3 14 4 18 4 18 4 17 4 17 -176.7232 4.8872 53.256 -125.1336 -63.0529 118.5575 50.4446 -126.529 -178.1787 4.8476 -62.0544 120.972 1.024 -179.7423 179.3712 -1.3951 179.0499 -1.1727 0.6115 -179.6111 -177.9673 2.7683 -1.0511 179.6846 177.1771 -3.0412 0.2931 -179.9252 -179.5155 0.1594 1.2242 -179.1009 -179.8439 0.3359 0.377 -179.4432 1.0294 -179.3144 -179.6891 -0.0329 0.4646 -179.703 -179.3215 0.5109 -0.3671 179.6749 179.4507 -0.5072 179.7668 -0.2746 0.0907 -179.9507 179.7031 -0.2847 0.0498 -179.938 179.54 -0.4722 -0.2908 179.697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 513 A 494 A 814 513 2087.2678774767 25 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= 494 RedAO= T EigKep= 1.42D-06 NBF= 494 NBsUse= 491 1.00D-06 EigRej= 7.76D-07 NBFU= 491 Berny optimization. local minimum Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00863 0.01479 0.01662 0.02046 0.02223 0.02245 0.02253 0.02259 0.02267 0.02270 0.02276 0.02278 0.02282 0.02287 0.02293 0.02296 0.02301 0.02354 0.03339 0.10479 0.10720 0.15062 0.15655 0.15963 0.16002 0.16013 0.16019 0.16055 0.17449 0.19527 0.22003 0.22752 0.23220 0.24014 0.24820 0.24895 0.25001 0.25015 0.25241 0.25639 0.26956 0.27373 0.28907 0.30732 0.31779 0.33976 0.34336 0.35652 0.35747 0.35824 0.35836 0.35853 0.35869 0.37618 0.43394 0.43687 0.43861 0.46046 0.47172 0.47814 0.48017 0.48208 0.48412 0.49055 0.50490 0.53275 0.83788 0.93227 -5.50819168e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.30379 3.29975 3.29514 3.32284 2.78260 2.77715 3.43253 3.38714 2.64471 2.62767 2.63455 2.62849 2.62346 2.62646 2.04501 2.62550 2.04773 2.62942 2.04512 2.64325 2.63118 2.04460 2.63473 2.04519 2.63041 2.04527 2.07350 1.85261 1.89143 1.90686 1.90181 1.82102 2.15589 2.03373 2.09355 2.06826 2.08269 2.13212 2.13942 2.05261 2.09109 2.10139 2.08957 2.09223 2.07607 2.11484 2.09227 2.07526 2.10637 2.10155 2.07052 2.12668 2.08597 2.09646 2.09531 2.09141 2.12234 2.06294 2.09789 2.07514 2.10123 2.10681 2.07641 2.10042 2.10634 2.07561 2.07627 2.13130 -3.09648 0.05145 0.93121 -2.20405 -1.10032 2.04761 0.87403 -2.25162 -3.12953 0.02800 -1.09449 2.06304 0.01963 -3.13434 -3.12851 0.00071 3.13042 -0.01156 -0.00508 3.13613 -3.12897 0.01394 -0.00379 3.13912 3.11975 -0.02425 -0.00529 3.13389 3.13316 -0.00792 0.00334 -3.13774 -3.14130 0.00534 0.00068 -3.13587 0.00720 -3.13757 -3.13570 0.00272 0.01067 -3.13756 -3.12852 0.00644 0.00110 -3.13765 3.13748 -0.00127 3.14127 -0.00307 -0.00083 3.13801 3.14012 -0.00171 0.00171 -3.14011 3.13398 -0.00738 -0.00096 3.14087 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00003 -0.00002 -0.00015 -0.00008 -0.00020 -0.00013 -0.00016 -0.00009 -0.00002 -0.00008 -0.00005 -0.00011 -0.00007 -0.00014 0.00012 0.00011 0.00005 0.00003 -0.00011 -0.00012 -0.00004 -0.00005 -0.00006 -0.00001 0.00000 0.00006 0.00008 0.00009 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00004 -0.00008 -0.00010 -0.00001 -0.00000 -0.00002 -0.00001 0.00003 0.00003 0.00002 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00004 0.00004 -0.00000 -0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00006 -0.00002 -0.00001 -0.00005 -0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00003 0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00005 -0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00005 0.00001 -0.00003 0.00003 -0.00003 0.00003 0.00010 0.00008 0.00006 0.00004 -0.00003 -0.00001 0.00001 0.00003 0.00005 0.00002 -0.00001 -0.00004 -0.00006 -0.00008 -0.00000 -0.00002 -0.00007 -0.00005 -0.00005 -0.00003 -0.00001 -0.00005 -0.00002 -0.00006 0.00002 0.00002 0.00005 0.00005 0.00000 -0.00001 0.00002 0.00001 0.00004 -0.00001 0.00008 0.00004 -0.00003 0.00001 -0.00005 -0.00000 -0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00009 -0.00002 0.00001 -0.00000 -0.00005 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00003 -0.00002 0.00003 -0.00002 0.00002 -0.00000 -0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00004 -0.00020 -0.00009 -0.00021 -0.00009 -0.00019 -0.00008 -0.00006 -0.00007 -0.00007 -0.00009 -0.00010 -0.00011 0.00022 0.00019 0.00010 0.00007 -0.00014 -0.00014 -0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00008 -0.00006 -0.00005 -0.00003 -0.00000 -0.00004 -0.00001 -0.00004 0.00000 -0.00002 -0.00003 -0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00007 0.00002 0.00010 0.00006 -0.00006 -0.00002 -0.00008 -0.00004 0.00002 -0.00000 0.00004 0.00002 -0.00002 0.00001 -0.00001 0.00001 3.30378 3.29975 3.29514 3.32275 2.78258 2.77716 3.43253 3.38709 2.64469 2.62767 2.63456 2.62849 2.62346 2.62645 2.04501 2.62548 2.04773 2.62941 2.04512 2.64325 2.63117 2.04460 2.63475 2.04519 2.63040 2.04527 2.07351 1.85263 1.89142 1.90684 1.90179 1.82105 2.15587 2.03376 2.09354 2.06826 2.08271 2.13210 2.13940 2.05261 2.09111 2.10138 2.08958 2.09223 2.07607 2.11486 2.09226 2.07528 2.10637 2.10154 2.07052 2.12667 2.08598 2.09645 2.09530 2.09143 2.12234 2.06295 2.09789 2.07517 2.10121 2.10681 2.07643 2.10039 2.10634 2.07562 2.07630 2.13126 -3.09668 0.05137 0.93100 -2.20414 -1.10051 2.04753 0.87397 -2.25169 -3.12961 0.02791 -1.09459 2.06293 0.01985 -3.13415 -3.12841 0.00078 3.13028 -0.01169 -0.00510 3.13611 -3.12899 0.01395 -0.00380 3.13914 3.11978 -0.02424 -0.00528 3.13389 3.13309 -0.00797 0.00329 -3.13777 -3.14131 0.00530 0.00067 -3.13591 0.00720 -3.13760 -3.13573 0.00267 0.01066 -3.13757 -3.12852 0.00643 0.00117 -3.13762 3.13758 -0.00121 3.14122 -0.00308 -0.00091 3.13798 3.14014 -0.00171 0.00176 -3.14009 3.13396 -0.00737 -0.00097 3.14088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.000604 0.000196 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.826392e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 5 5 5 8 8 9 9 10 11 11 12 12 13 13 14 15 15 17 17 18 18 10 14 16 19 6 7 8 9 10 11 12 13 15 14 20 17 21 18 22 16 16 23 19 24 19 25 1.7483 1.7462 1.7437 1.7584 1.4725 1.4696 1.8164 1.7924 1.3995 1.3905 1.3941 1.3909 1.3883 1.3899 1.0822 1.3894 1.0836 1.3914 1.0822 1.3987 1.3924 1.082 1.3942 1.0823 1.392 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 8 5 5 10 5 5 12 1 1 8 8 8 14 9 9 17 9 9 18 2 2 11 10 10 16 3 3 14 12 12 19 13 13 19 4 4 17 5 5 5 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 8 9 8 9 9 10 11 11 12 13 13 8 15 15 14 20 20 17 21 21 18 22 22 11 16 16 16 23 23 14 15 15 19 24 24 19 25 25 17 18 18 118.803 106.1467 108.3707 109.2552 108.9657 104.3368 123.5234 116.5243 119.9513 118.5024 119.3293 122.1617 122.5796 117.6059 119.8109 120.4007 119.7234 119.8758 118.95 121.1717 119.8783 118.9039 120.686 120.41 118.6323 121.8499 119.5172 120.1185 120.0523 119.8292 121.6014 118.198 120.2005 118.8969 120.3913 120.7116 118.9697 120.345 120.6841 118.9237 118.9617 122.1146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 6 7 7 9 9 6 6 7 7 8 8 5 5 11 11 5 5 10 10 5 5 13 13 5 5 12 12 1 1 8 8 8 8 20 20 9 9 21 21 9 9 22 22 2 2 11 11 10 10 23 23 12 12 24 24 13 13 25 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 10 11 10 11 10 11 12 13 12 13 12 13 1 15 1 15 14 20 14 20 17 21 17 21 18 22 18 22 16 23 16 23 2 16 2 16 19 24 19 24 19 25 19 25 3 15 3 15 3 14 3 14 4 18 4 18 4 17 4 -177.4151 2.948 53.3544 -126.2825 -63.0437 117.3194 50.0785 -129.0083 -179.309 1.6042 -62.7097 118.2035 1.1246 -179.5845 -179.2503 0.0406 179.3598 -0.6623 -0.2908 179.687 -179.2769 0.7987 -0.2174 179.8582 178.7487 -1.3893 -0.3033 179.5587 179.5171 -0.4535 0.1914 -179.7792 -179.9833 0.3058 0.0388 -179.672 0.4123 -179.7698 -179.6623 0.1556 0.6114 -179.7687 -179.251 0.3689 0.0632 -179.7738 179.7644 -0.0727 179.9817 -0.1757 -0.0476 179.795 179.9155 -0.0977 0.0982 -179.915 179.5637 -0.423 -0.0549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0347492132 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.00419999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;5;20;21;22;23;24;25/rA:25nCl0Cl0Cl0Cl0S0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2114,.4496,2.4404;-4.253,-.2677,-1.8135;-4.463,1.9682,.3837;5.4408,1.7306,-1.0039;.4879,-1.869,.1583;.273,-2.6708,-1.0384;.6531,-2.5278,1.4429;-.8956,-.7414,.2591;1.8785,-.8148,-.1374;-1.0033,.2344,1.2454;-1.9039,-.8907,-.6785;1.9039,-.0564,-1.3007;2.9387,-.8096,.7545;-3.0132,-.0643,-.646;-2.1026,1.0728,1.2712;-3.108,.9227,.3291;3.0031,.7394,-1.5654;4.047,-.0247,.482;4.0655,.7443,-.6712;-1.8284,-1.6516,-1.4435;1.0771,-.0647,-2;2.917,-1.4018,1.6589;-2.1832,1.8419,2.0272;3.0306,1.3431,-2.4619;4.883,-.0155,1.1677; 0.000000 6.208196 0.000000 5.327920 3.141868 0.000000 6.391482 9.930697 10.003395 0.000000 3.264990 5.378553 6.267927 6.232089 0.000000 4.673644 5.182654 6.780293 6.788205 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2.74859 2.75541 2.76105 2.76968 2.77191 2.78610 2.79407 2.80387 2.81067 2.83254 2.83723 2.84873 2.86001 2.87134 2.88536 2.90144 2.90719 2.93288 2.95013 3.00547 3.01060 3.04893 3.06462 3.08181 3.10491 3.13545 3.15555 3.16222 3.20436 3.23911 3.29339 3.31861 3.35448 3.39129 3.44884 3.48981 3.50662 3.54177 3.56818 3.60900 3.62297 3.71705 3.80694 3.83305 3.86227 3.93206 3.98138 4.11966 4.13423 4.14611 4.81894 4.83342 5.05869 5.08998 5.10779 5.11647 5.18430 5.32718 8.22208 9.75535 9.77884 9.80997 9.85617 17.42929 17.43610 17.61701 23.38492 23.51977 23.83271 23.89338 23.90370 23.95395 23.98595 24.04336 24.06175 24.10080 24.12665 24.18305 25.78228 25.81952 25.86271 25.93866 26.10616 26.12266 26.12487 26.35977 26.51831 26.60988 26.74159 26.81046 49.89074 49.93321 189.34972 215.74599 215.77027 215.80737 215.86575 1-A. -0.4695 -5.1608 -0.3090 5.1913 -141.1782 -160.6922 -141.4702 -0.4042 -1.1592 -1.9272 6.6020 -12.9120 6.3100 -0.4042 -1.1592 -1.9272 -7.8635 -53.9815 -7.9768 22.4777 14.4244 33.6273 -5.4480 -22.0929 0.7335 -13.2349 -8418.1569 -1823.1406 -1407.5080 -78.6314 -150.3438 6.8772 -12.0374 -23.4915 -11.8774 -1663.0537 -1564.1949 -548.9827 -0.8120 6.9573 12.4679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.00419999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;5;20;21;22;23;24;25/rA:25nCl0Cl0Cl0Cl0S0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2116,.4835,2.4866;-4.2607,-.2613,-1.8674;-4.504,2.0046,.427;5.4678,1.7738,-1.0006;.4899,-1.8927,.1496;.2445,-2.7065,-1.0528;.6758,-2.5728,1.4391;-.9101,-.7423,.2754;1.9049,-.8374,-.1617;-1.0173,.2392,1.2673;-1.9135,-.8788,-.6775;1.9271,-.083,-1.3338;2.9494,-.8098,.7565;-3.0284,-.0493,-.6487;-2.1269,1.073,1.2961;-3.1325,.931,.3436;3.0263,.7266,-1.5918;4.0553,-.0075,.4932;4.0753,.7512,-.6737;-1.8245,-1.6357,-1.4458;1.1053,-.1185,-2.0393;2.904,-1.4,1.6625;-2.212,1.8354,2.0591;3.0662,1.3249,-2.4928;4.8828,.0287,1.1898; 0.000000 6.286023 0.000000 5.365811 3.233903 0.000000 6.438363 9.976849 10.076070 0.000000 3.344472 5.412838 6.340746 6.288556 0.000000 4.764921 5.190342 6.850702 6.881835 1.472486 0.000000 3.264029 6.375360 6.986166 6.914375 1.469605 2.532421 0.000000 2.765900 4.006229 4.525960 6.974042 1.816419 2.637275 2.686957 0.000000 3.409612 6.423119 7.035424 4.496313 1.792397 2.654151 2.661693 2.850342 0.000000 1.748291 4.538396 3.997458 7.039505 2.840060 3.956246 3.286821 1.399521 3.426398 0.000000 4.047651 2.703080 4.030424 7.850174 2.736559 2.852784 3.748857 1.390505 3.853339 2.415644 0.000000 4.226048 6.213338 6.986930 4.011934 2.746128 3.129390 3.931151 3.327806 1.394146 3.941964 3.976758 0.000000 3.487302 7.692288 7.973804 4.013122 2.754958 3.766600 2.956880 3.889936 1.390939 4.134683 5.070389 2.437793 0.000000 4.539956 1.746151 2.748302 8.696685 4.051394 4.235026 4.944429 2.412715 5.019489 2.792608 1.389862 5.002698 6.187569 0.000000 2.689463 4.042499 2.696973 7.965259 4.117979 5.042361 4.600780 2.412005 4.693643 1.388275 2.783915 4.968693 5.441011 2.419614 0.000000 3.996935 2.753771 1.743716 8.745420 4.597054 5.156085 5.289556 2.782726 5.362644 2.409541 2.409115 5.426002 6.339548 1.398749 1.392363 0.000000 4.961344 7.358863 7.900255 2.721611 4.040642 4.451474 5.059386 4.597823 2.397730 4.976222 5.274049 1.389356 2.807333 6.176611 5.917415 6.458999 0.000000 4.357585 8.648275 8.792804 2.720246 4.047679 4.919011 4.346989 5.024191 2.396182 5.137209 6.144612 2.805855 1.391426 7.175186 6.327039 7.250320 2.438207 0.000000 4.998667 8.481687 8.739898 1.758370 4.530200 5.174397 5.202787 5.290135 2.737945 5.473900 6.206670 2.397156 2.397866 7.148627 6.515409 7.281425 1.394240 1.391951 0.000000 4.909211 2.828773 4.892721 8.062284 2.822755 2.362581 3.930914 2.144007 4.024228 3.395230 1.082172 4.061722 5.321815 2.145048 3.866073 3.391258 5.397395 6.401714 6.410949 0.000000 4.652406 5.370719 6.484945 4.867327 2.884138 2.900436 4.278736 3.132000 2.163738 3.945523 3.398007 1.083613 3.419792 4.361887 4.795010 4.973832 2.145813 3.889455 3.382560 3.352323 0.000000 3.387552 8.067861 8.245917 4.872194 2.891264 4.019069 2.527916 4.111440 2.154613 4.268411 5.381056 3.415698 1.082231 6.508353 5.617784 6.603931 3.889480 2.152152 3.384838 5.663544 4.310579 0.000000 2.807935 4.900086 2.818685 8.267084 4.984562 6.028872 5.306271 3.394295 5.387489 2.145314 3.865861 5.685463 5.944252 3.398610 1.081958 2.146625 6.480629 6.717706 6.940716 4.948017 5.623100 6.066199 0.000000 5.800943 7.522738 8.142196 2.862828 4.896213 5.127231 6.030419 5.267644 3.385045 5.656169 5.740213 2.150122 3.889548 6.514084 6.433359 6.828241 1.082268 3.416060 2.157891 5.812087 2.476700 4.971712 6.988563 0.000000 4.869151 9.645458 9.622746 2.860990 4.906247 5.833062 4.952682 5.915113 3.382985 5.904348 7.106374 3.888110 2.151532 8.122344 7.087858 8.110187 3.416265 1.082308 2.155571 7.396226 4.971713 2.486030 7.372695 4.305958 0.000000 C12H6Cl4O2S 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 0 350.00419999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;5;20;21;22;23;24;25/rA:25nCl0Cl0Cl0Cl0S0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1315,-.7294,2.4247;4.2552,.4707,-1.9147;4.5619,-1.9965,.1534;-5.4355,-1.75,-1.0795;-.4751,1.8512,.3252;-.2593,2.7764,-.7997;-.6449,2.4057,1.6755;.9384,.7105,.3195;-1.8847,.8131,-.0597;1.073,-.358,1.2132;1.9234,.947,-.6331;-1.9201,.1711,-1.2968;-2.9124,.6877,.8692;3.0468,.1315,-.7007;2.1913,-1.1779,1.1454;3.1784,-.9358,.1937;-3.0155,-.6237,-1.6109;-4.0147,-.0994,.5505;-4.0477,-.7461,-.6817;1.8131,1.7712,-1.3257;-1.1114,.2819,-2.0095;-2.8569,1.1912,1.8255;2.2976,-2.0072,1.8322;-3.0654,-1.1357,-2.5631;-4.8293,-.2102,1.2544; 0.4044595 0.1239520 0.1207145 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= 495 494 494 495 495 MxSgAt= 25 MxSgA2= 25. 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= 494 RedAO= T EigKep= 1.54D-06 NBF= 494 NBsUse= 491 1.00D-06 EigRej= 8.58D-07 NBFU= 491 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= 493 493 493 493 493 MxSgAt= 25 MxSgA2= 25. 1 -1.84704093e-01 -2.03042994e+00 -1.21554382e-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 17 17 17 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.009540051 0.004728685 0.011982163 -0.009907323 -0.004224184 -0.012172367 -0.011388155 0.011205365 0.002971845 0.011997200 0.008648000 -0.002935920 0.000202629 0.009918122 -0.002522722 -0.002595055 -0.012025991 -0.013625145 0.002680417 -0.010762529 0.015218487 -0.004186385 -0.000818823 -0.001012028 0.003982377 -0.000075909 -0.000963495 -0.003965143 0.000874991 -0.003223277 0.000120629 -0.002946703 -0.004307347 -0.004394373 0.001406860 -0.003682100 0.001513697 -0.002102405 0.005012233 0.005009175 -0.000867506 0.003196141 -0.000626348 0.003175539 0.003506406 0.005562699 -0.002541950 0.001411176 -0.000889843 0.002266208 -0.004457232 0.003094855 -0.000989330 0.003804892 -0.005657459 -0.003943487 0.001386471 0.000836519 -0.000416446 0.000028640 -0.000863036 -0.000859995 0.000112024 -0.001621808 -0.001007870 0.000177975 0.000030309 0.000186589 0.000481757 0.000563189 0.000665152 -0.000654792 0.000961182 0.000507617 0.000266214 0.015218487 0.005382747 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2850.58468936127 -2850.58470516449 -0.000015803214 -2850.58470520994 -0.000000045459 -2850.58470530823 -0.000000098281 -2850.58470531190 -0.000000003674 -2850.58470531289 -0.000000000989 -2850.58470531299 -0.000000000104 -2850.58470531309 -0.000000000098 -2850.58470531310 -0.000000000008 -2850.58470531304 0.000000000059 -2850.58470531 10 2.843174900003e+03 -1.087509367852e+04 3.115720631926e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549211497 LenY= 7548947815 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) PT15889S 2024-08-22T18:52:00.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl Cl Cl S O O C C C C C C C C C C C C H H H H H H 0.359636 0.523933 0.502470 0.383079 0.301570 -0.220495 -0.168217 -0.953460 0.552276 0.064784 -0.565567 -0.458390 -0.264823 0.052878 -0.577539 0.096768 -0.889705 -0.625168 0.683198 0.212782 0.203966 0.196218 0.209548 0.191323 0.188933 -0.00000 -101.58071 -101.57976 -101.57818 -101.56885 -89.07850 -19.14147 -19.14107 -10.28041 -10.27928 -10.27394 -10.26122 -10.24756 -10.23106 -10.22649 -10.22244 -10.21332 -10.21139 -10.20596 -10.20507 -9.49523 -9.49457 -9.49267 -9.48342 -8.14219 -7.26008 -7.25942 -7.25755 -7.25010 -7.24938 -7.24931 -7.24875 -7.24796 -7.24747 -7.24689 -7.23838 -7.23783 -6.10489 -6.10403 -6.10324 -1.13571 -1.03086 -0.95034 -0.91642 -0.91121 -0.88447 -0.86780 -0.85323 -0.80075 -0.78526 -0.77748 -0.75616 -0.69919 -0.65706 -0.64831 -0.63771 -0.60245 -0.56700 -0.54217 -0.53776 -0.51115 -0.50425 -0.49641 -0.48586 -0.47625 -0.47152 -0.46930 -0.45690 -0.45195 -0.43560 -0.42147 -0.41548 -0.40993 -0.40000 -0.38665 -0.37221 -0.36864 -0.36447 -0.35533 -0.34810 -0.34288 -0.34054 -0.33369 -0.33182 -0.32861 -0.32211 -0.29238 -0.28797 -0.27494 -0.26960 -0.07738 -0.06019 -0.05527 -0.04173 -0.03168 -0.00567 -0.00482 0.00299 0.01131 0.01723 0.02024 0.02449 0.03094 0.03727 0.04079 0.04318 0.04536 0.04982 0.05285 0.06155 0.06288 0.06594 0.07094 0.07307 0.07503 0.08030 0.08225 0.08663 0.08854 0.09258 0.09449 0.10119 0.10432 0.11100 0.11155 0.11646 0.12008 0.12156 0.12455 0.12929 0.13280 0.13704 0.13771 0.14140 0.14495 0.14666 0.15344 0.15460 0.15858 0.16510 0.16915 0.17143 0.17734 0.18116 0.18431 0.19146 0.19223 0.19500 0.19752 0.20118 0.20503 0.21041 0.21083 0.21564 0.21975 0.22148 0.22521 0.22751 0.23261 0.23450 0.23722 0.24010 0.24259 0.24562 0.24794 0.24849 0.25374 0.25749 0.26389 0.26993 0.27156 0.27614 0.28061 0.28364 0.29212 0.29317 0.29588 0.30196 0.31106 0.31523 0.31659 0.32373 0.32893 0.33840 0.34470 0.35722 0.36975 0.38244 0.39466 0.40497 0.41276 0.41318 0.42164 0.42281 0.43393 0.44146 0.44506 0.44929 0.45372 0.45499 0.46088 0.46820 0.46966 0.47688 0.48048 0.48739 0.49215 0.50240 0.51011 0.51507 0.51953 0.53933 0.54380 0.55304 0.55619 0.56166 0.57043 0.57974 0.58706 0.59171 0.59814 0.60272 0.61070 0.61667 0.63239 0.63413 0.64652 0.65070 0.65564 0.66185 0.66586 0.66974 0.67385 0.67947 0.68822 0.69851 0.70986 0.71490 0.73285 0.75010 0.77827 0.78541 0.79843 0.80616 0.80949 0.81954 0.82517 0.82991 0.83421 0.83477 0.83881 0.84263 0.84339 0.85128 0.85433 0.85692 0.85990 0.86499 0.86742 0.87718 0.87964 0.88518 0.89169 0.90249 0.90535 0.90738 0.91623 0.92086 0.92644 0.92939 0.93734 0.94386 0.94855 0.95807 0.96089 0.96825 0.98830 0.99391 1.00188 1.00919 1.02166 1.02934 1.04629 1.05737 1.06343 1.07906 1.09167 1.10528 1.12380 1.13655 1.14784 1.16722 1.17154 1.17492 1.18989 1.20033 1.21426 1.22084 1.23193 1.23688 1.24185 1.24895 1.26684 1.27572 1.28517 1.29128 1.30202 1.30448 1.32406 1.33692 1.35281 1.36907 1.42095 1.44887 1.48550 1.50148 1.50532 1.52899 1.54969 1.56066 1.56305 1.57084 1.59473 1.60631 1.61043 1.61823 1.66342 1.66951 1.68058 1.70046 1.71527 1.72484 1.74358 1.74937 1.76581 1.76592 1.78932 1.79991 1.85693 1.86456 1.87472 1.88639 1.89774 1.90381 1.91696 1.92670 1.93243 1.94540 1.96024 1.96627 1.98646 1.99789 2.00798 2.02676 2.04545 2.06082 2.06594 2.08683 2.09185 2.11520 2.13243 2.16380 2.19993 2.22377 2.23185 2.24216 2.25679 2.27492 2.28495 2.29126 2.30417 2.31133 2.35766 2.36700 2.38228 2.38838 2.40549 2.42740 2.44122 2.46048 2.48865 2.51780 2.53393 2.56836 2.58438 2.61009 2.61157 2.62931 2.65081 2.66231 2.66942 2.70560 2.71630 2.71898 2.73752 2.74147 2.75012 2.75668 2.76441 2.77229 2.77684 2.79134 2.80078 2.80553 2.82865 2.83304 2.84306 2.85298 2.86586 2.87689 2.89328 2.90098 2.92368 2.93468 2.98827 2.99594 3.02428 3.05390 3.06311 3.08863 3.11317 3.13266 3.13986 3.18577 3.21611 3.26729 3.29351 3.33758 3.37066 3.42954 3.47553 3.48383 3.52388 3.54335 3.58934 3.60382 3.70194 3.78368 3.82300 3.83752 3.91370 3.97765 4.11316 4.12936 4.14102 4.80371 4.82087 5.05400 5.08612 5.10345 5.11247 5.16360 5.30169 8.19008 9.74777 9.76612 9.79035 9.83511 17.41687 17.42015 17.58354 23.37634 23.51519 23.81488 23.87010 23.88768 23.93915 23.95635 24.02089 24.03843 24.07673 24.09927 24.15727 25.77442 25.81543 25.85978 25.92493 26.06881 26.10779 26.12826 26.33683 26.49265 26.58549 26.69819 26.77759 49.88511 49.92626 189.31201 215.73840 215.75682 215.78552 215.84141 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 Cl Cl Cl Cl S O O C C C C C C C C C C C C H H H H H H 0.391060 0.537041 0.512819 0.395022 0.250113 -0.239337 -0.187864 -0.822902 0.585724 0.044342 -0.632671 -0.491830 -0.252399 0.113466 -0.646922 0.060855 -0.894273 -0.613579 0.664966 0.217631 0.208139 0.200372 0.213736 0.194127 0.192365 -0.00000 -2.01682823e-01 -2.01884859e+00 -2.77403746e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5126 -5.1314 -0.7051 5.2049 -142.8782 -161.6861 -142.0025 -0.4957 -0.9552 -3.8146 5.9774 -12.8305 6.8531 -0.4957 -0.9552 -3.8146 -6.6667 -57.2384 -13.8133 25.4055 13.5532 37.1143 -8.0916 -21.6981 -0.0700 -10.4531 -8583.2092 -1884.7906 -1456.4109 -72.3326 -161.5529 4.4224 -18.9412 -20.5498 -23.8477 -1694.0987 -1588.3858 -566.8703 -11.3592 6.0964 16.3067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2850.5847053 5.672E-9 7.467E-6 4.4585613,-9.9291589,5.4705976,-0.5528226,0.7052901,1.4268735 C01 [X(C12H6Cl4O2S1)] 0.2205864 2.0338108 -0.0912899 -0.000001438 -0.000004639 -0.000004124 0.000000099 -0.000006948 -0.000000159 -0.000003771 -0.000014727 0.000003284 -0.000020992 0.000000311 0.000005765 -0.000000935 0.000008580 -0.000019932 0.000012087 0.000003466 0.000004379 0.000010402 -0.000003981 0.000007011 0.000003085 0.000005425 0.000003146 -0.000003377 -0.000004989 0.000006128 -0.000001713 -0.000013981 -0.000007136 0.000000107 -0.000007041 -0.000003965 0.000004251 0.000006531 -0.000001819 0.000001444 0.000004035 -0.000004440 0.000004069 -0.000002489 0.000008173 -0.000010240 -0.000004072 0.000004088 0.000001034 -0.000010762 -0.000002670 -0.000012511 0.000002010 0.000003781 -0.000004430 0.000008213 -0.000004794 0.000024196 0.000021854 0.000001471 0.000003127 -0.000001575 -0.000000800 -0.000000270 0.000004692 -0.000001373 0.000003694 0.000004096 -0.000000465 -0.000002771 -0.000009632 0.000002217 -0.000003677 0.000008172 0.000000862 -0.000001471 0.000007452 0.000001374 350.00419999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;5;20;21;22;23;24;25/rA:25nCl0Cl0Cl0Cl0S0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2116,.4835,2.4866;-4.2607,-.2613,-1.8674;-4.504,2.0046,.427;5.4678,1.7738,-1.0006;.4899,-1.8927,.1496;.2445,-2.7065,-1.0528;.6758,-2.5728,1.4391;-.9101,-.7423,.2754;1.9049,-.8374,-.1617;-1.0173,.2392,1.2673;-1.9135,-.8788,-.6775;1.9271,-.083,-1.3338;2.9494,-.8098,.7565;-3.0284,-.0493,-.6487;-2.1269,1.073,1.2961;-3.1325,.931,.3436;3.0263,.7266,-1.5918;4.0553,-.0075,.4932;4.0753,.7512,-.6737;-1.8245,-1.6357,-1.4458;1.1053,-.1185,-2.0393;2.904,-1.4,1.6625;-2.212,1.8354,2.059;3.0662,1.3249,-2.4928;4.8828,.0287,1.1898; Gaussian 16 GINC-CABRERA ALCAMI Optimization Tetradifon CONF1 octanol EM64L-G16RevC.01 69 C1[X(C12H6Cl4O2S)] 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 0 350.00419999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;5;20;21;22;23;24;25/rA:25nCl0Cl0Cl0Cl0S0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2116,.4835,2.4866;-4.2607,-.2613,-1.8674;-4.504,2.0046,.427;5.4678,1.7738,-1.0006;.4899,-1.8927,.1496;.2445,-2.7065,-1.0528;.6758,-2.5728,1.4391;-.9101,-.7423,.2754;1.9049,-.8374,-.1617;-1.0173,.2392,1.2673;-1.9135,-.8788,-.6775;1.9271,-.083,-1.3338;2.9494,-.8098,.7565;-3.0284,-.0493,-.6487;-2.1269,1.073,1.2961;-3.1325,.931,.3436;3.0263,.7266,-1.5918;4.0553,-.0075,.4932;4.0753,.7512,-.6737;-1.8245,-1.6357,-1.4458;1.1053,-.1185,-2.0393;2.904,-1.4,1.6625;-2.212,1.8354,2.0591;3.0662,1.3249,-2.4928;4.8828,.0287,1.1898; Optimization Tetradifon CONF1 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 35 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 2 3 4 5 5 5 5 8 8 9 9 10 11 11 12 12 13 13 14 15 15 17 17 18 18 10 14 16 19 6 7 8 9 10 11 12 13 15 14 20 17 21 18 22 16 16 23 19 24 19 25 1.7483 1.7462 1.7437 1.7584 1.4725 1.4696 1.8164 1.7924 1.3995 1.3905 1.3941 1.3909 1.3883 1.3899 1.0822 1.3894 1.0836 1.3914 1.0822 1.3987 1.3924 1.082 1.3942 1.0823 1.392 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 7 7 8 5 5 10 5 5 12 1 1 8 8 8 14 9 9 17 9 9 18 2 2 11 10 10 16 3 3 14 12 12 19 13 13 19 4 4 17 5 5 5 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 8 9 8 9 9 10 11 11 12 13 13 8 15 15 14 20 20 17 21 21 18 22 22 11 16 16 16 23 23 14 15 15 19 24 24 19 25 25 17 18 18 118.803 106.1467 108.3707 109.2552 108.9657 104.3368 123.5234 116.5243 119.9513 118.5024 119.3293 122.1617 122.5796 117.6059 119.8109 120.4007 119.7234 119.8758 118.95 121.1717 119.8783 118.9039 120.686 120.41 118.6323 121.8499 119.5172 120.1185 120.0523 119.8292 121.6014 118.198 120.2005 118.8969 120.3913 120.7116 118.9697 120.345 120.6841 118.9237 118.9617 122.1146 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 6 6 7 7 9 9 6 6 7 7 8 8 5 5 11 11 5 5 10 10 5 5 13 13 5 5 12 12 1 1 8 8 8 8 20 20 9 9 21 21 9 9 22 22 2 2 11 11 10 10 23 23 12 12 24 24 13 13 25 25 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 10 11 10 11 10 11 12 13 12 13 12 13 1 15 1 15 14 20 14 20 17 21 17 21 18 22 18 22 16 23 16 23 2 16 2 16 19 24 19 24 19 25 19 25 3 15 3 15 3 14 3 14 4 18 4 18 4 17 4 17 -177.4151 2.948 53.3544 -126.2825 -63.0437 117.3194 50.0785 -129.0083 -179.309 1.6042 -62.7097 118.2035 1.1246 -179.5845 -179.2503 0.0406 179.3598 -0.6623 -0.2908 179.687 -179.2769 0.7987 -0.2174 179.8582 178.7487 -1.3893 -0.3033 179.5587 179.5171 -0.4535 0.1914 -179.7792 -179.9833 0.3058 0.0388 -179.672 0.4123 -179.7698 -179.6623 0.1556 0.6114 -179.7687 -179.251 0.3689 0.0632 -179.7738 179.7644 -0.0727 179.9817 -0.1757 -0.0476 179.795 179.9155 -0.0977 0.0982 -179.915 179.5637 -0.423 -0.0549 179.9584 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00203 0.00637 0.01118 0.01214 0.01635 0.01645 0.01720 0.01801 0.01943 0.01974 0.02176 0.02323 0.02481 0.02716 0.02742 0.02766 0.02934 0.03084 0.03113 0.03415 0.10298 0.11162 0.11279 0.11585 0.11890 0.11979 0.12147 0.12622 0.14507 0.14906 0.15173 0.15435 0.15893 0.16238 0.17499 0.18019 0.18695 0.19382 0.19459 0.20216 0.20557 0.21918 0.22674 0.23904 0.25053 0.26031 0.26341 0.28748 0.29162 0.30367 0.35931 0.36186 0.36276 0.36313 0.36398 0.36408 0.37300 0.41505 0.41827 0.42500 0.46136 0.46351 0.46400 0.46494 0.49583 0.50616 0.50732 0.53862 0.55100 Angle between quadratic step and forces= 68.58 degrees. 1 2 0.00023340 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.30379 3.29975 3.29514 3.32284 2.78260 2.77715 3.43253 3.38714 2.64471 2.62767 2.63455 2.62849 2.62346 2.62646 2.04501 2.62550 2.04773 2.62942 2.04512 2.64325 2.63118 2.04460 2.63473 2.04519 2.63041 2.04527 2.07350 1.85261 1.89143 1.90686 1.90181 1.82102 2.15589 2.03373 2.09355 2.06826 2.08269 2.13212 2.13942 2.05261 2.09109 2.10139 2.08957 2.09223 2.07607 2.11484 2.09227 2.07526 2.10637 2.10155 2.07052 2.12668 2.08597 2.09646 2.09531 2.09141 2.12234 2.06294 2.09789 2.07514 2.10123 2.10681 2.07641 2.10042 2.10634 2.07561 2.07627 2.13130 -3.09648 0.05145 0.93121 -2.20405 -1.10032 2.04761 0.87403 -2.25162 -3.12953 0.02800 -1.09449 2.06304 0.01963 -3.13434 -3.12851 0.00071 3.13042 -0.01156 -0.00508 3.13613 -3.12897 0.01394 -0.00379 3.13912 3.11975 -0.02425 -0.00529 3.13389 3.13316 -0.00792 0.00334 -3.13774 -3.14130 0.00534 0.00068 -3.13587 0.00720 -3.13757 -3.13570 0.00272 0.01067 -3.13756 -3.12852 0.00644 0.00110 -3.13765 3.13748 -0.00127 3.14127 -0.00307 -0.00083 3.13801 3.14012 -0.00171 0.00171 -3.14011 3.13398 -0.00738 -0.00096 3.14087 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00011 -0.00002 0.00002 -0.00001 -0.00006 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00002 0.00002 -0.00002 -0.00000 0.00003 -0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00004 -0.00026 -0.00012 -0.00027 -0.00013 -0.00025 -0.00011 -0.00004 -0.00002 -0.00006 -0.00005 -0.00008 -0.00006 0.00030 0.00025 0.00015 0.00010 -0.00017 -0.00015 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00012 -0.00009 -0.00007 -0.00005 -0.00004 -0.00007 -0.00006 -0.00008 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00011 0.00007 0.00014 0.00010 -0.00007 -0.00003 -0.00009 -0.00005 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00011 -0.00002 0.00002 -0.00001 -0.00006 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00002 0.00002 -0.00002 -0.00000 0.00003 -0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00004 -0.00026 -0.00012 -0.00027 -0.00013 -0.00025 -0.00011 -0.00004 -0.00002 -0.00006 -0.00005 -0.00008 -0.00006 0.00030 0.00025 0.00015 0.00010 -0.00017 -0.00015 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00012 -0.00009 -0.00007 -0.00005 -0.00004 -0.00007 -0.00006 -0.00008 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00011 0.00007 0.00014 0.00010 -0.00007 -0.00003 -0.00009 -0.00005 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00002 3.30378 3.29975 3.29514 3.32273 2.78258 2.77717 3.43252 3.38708 2.64468 2.62768 2.63456 2.62848 2.62347 2.62645 2.04500 2.62548 2.04773 2.62941 2.04512 2.64324 2.63117 2.04460 2.63476 2.04519 2.63040 2.04527 2.07351 1.85264 1.89141 1.90684 1.90179 1.82105 2.15587 2.03375 2.09355 2.06825 2.08272 2.13210 2.13940 2.05260 2.09112 2.10137 2.08958 2.09224 2.07607 2.11485 2.09226 2.07527 2.10638 2.10153 2.07052 2.12666 2.08599 2.09644 2.09530 2.09144 2.12234 2.06294 2.09790 2.07517 2.10121 2.10680 2.07644 2.10039 2.10634 2.07562 2.07630 2.13126 -3.09674 0.05133 0.93094 -2.20418 -1.10057 2.04750 0.87400 -2.25164 -3.12959 0.02795 -1.09457 2.06298 0.01992 -3.13409 -3.12836 0.00081 3.13025 -0.01171 -0.00511 3.13611 -3.12897 0.01396 -0.00380 3.13912 3.11975 -0.02427 -0.00528 3.13388 3.13305 -0.00801 0.00327 -3.13778 -3.14135 0.00527 0.00062 -3.13595 0.00721 -3.13758 -3.13570 0.00269 0.01066 -3.13757 -3.12851 0.00644 0.00121 -3.13757 3.13762 -0.00117 3.14121 -0.00310 -0.00092 3.13796 3.14012 -0.00172 0.00174 -3.14010 3.13398 -0.00737 -0.00096 3.14088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.000677 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.210217e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 5 5 5 8 8 9 9 10 11 11 12 12 13 13 14 15 15 17 17 18 18 10 14 16 19 6 7 8 9 10 11 12 13 15 14 20 17 21 18 22 16 16 23 19 24 19 25 1.7483 1.7462 1.7437 1.7584 1.4725 1.4696 1.8164 1.7924 1.3995 1.3905 1.3941 1.3909 1.3883 1.3899 1.0822 1.3894 1.0836 1.3914 1.0822 1.3987 1.3924 1.082 1.3942 1.0823 1.392 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 8 5 5 10 5 5 12 1 1 8 8 8 14 9 9 17 9 9 18 2 2 11 10 10 16 3 3 14 12 12 19 13 13 19 4 4 17 5 5 5 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 8 9 8 9 9 10 11 11 12 13 13 8 15 15 14 20 20 17 21 21 18 22 22 11 16 16 16 23 23 14 15 15 19 24 24 19 25 25 17 18 18 118.803 106.1467 108.3707 109.2552 108.9657 104.3368 123.5234 116.5243 119.9513 118.5024 119.3293 122.1617 122.5796 117.6059 119.8109 120.4007 119.7234 119.8758 118.95 121.1717 119.8783 118.9039 120.686 120.41 118.6323 121.8499 119.5172 120.1185 120.0523 119.8292 121.6014 118.198 120.2005 118.8969 120.3913 120.7116 118.9697 120.345 120.6841 118.9237 118.9617 122.1146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 6 7 7 9 9 6 6 7 7 8 8 5 5 11 11 5 5 10 10 5 5 13 13 5 5 12 12 1 1 8 8 8 8 20 20 9 9 21 21 9 9 22 22 2 2 11 11 10 10 23 23 12 12 24 24 13 13 25 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 10 11 10 11 10 11 12 13 12 13 12 13 1 15 1 15 14 20 14 20 17 21 17 21 18 22 18 22 16 23 16 23 2 16 2 16 19 24 19 24 19 25 19 25 3 15 3 15 3 14 3 14 4 18 4 18 4 17 4 -177.4151 2.948 53.3544 -126.2825 -63.0437 117.3194 50.0785 -129.0083 -179.309 1.6042 -62.7097 118.2035 1.1246 -179.5845 -179.2503 0.0406 179.3598 -0.6623 -0.2908 179.687 -179.2769 0.7987 -0.2174 179.8582 178.7487 -1.3893 -0.3033 179.5587 179.5171 -0.4535 0.1914 -179.7792 -179.9833 0.3058 0.0388 -179.672 0.4123 -179.7698 -179.6623 0.1556 0.6114 -179.7687 -179.251 0.3689 0.0632 -179.7738 179.7644 -0.0727 179.9817 -0.1757 -0.0476 179.795 179.9155 -0.0977 0.0982 -179.915 179.5637 -0.423 -0.0549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 513 A 494 A 494 814 513 89 89 2065.6511987852 25 25 25 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 -0.0347813502 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.286023 0.000000 5.365811 3.233903 0.000000 6.438363 9.976849 10.076070 0.000000 3.344472 5.412838 6.340746 6.288556 0.000000 4.764921 5.190342 6.850702 6.881835 1.472486 0.000000 3.264029 6.375360 6.986166 6.914375 1.469605 2.532421 0.000000 2.765900 4.006229 4.525960 6.974042 1.816419 2.637275 2.686957 0.000000 3.409612 6.423119 7.035424 4.496313 1.792397 2.654151 2.661693 2.850342 0.000000 1.748291 4.538396 3.997458 7.039505 2.840060 3.956246 3.286821 1.399521 3.426398 0.000000 4.047651 2.703080 4.030424 7.850174 2.736559 2.852784 3.748857 1.390505 3.853339 2.415644 0.000000 4.226048 6.213338 6.986930 4.011934 2.746128 3.129390 3.931151 3.327806 1.394146 3.941964 3.976758 0.000000 3.487302 7.692288 7.973804 4.013122 2.754958 3.766600 2.956880 3.889936 1.390939 4.134683 5.070389 2.437793 0.000000 4.539956 1.746151 2.748302 8.696685 4.051394 4.235026 4.944429 2.412715 5.019489 2.792608 1.389862 5.002698 6.187569 0.000000 2.689463 4.042499 2.696973 7.965259 4.117979 5.042361 4.600780 2.412005 4.693643 1.388275 2.783915 4.968693 5.441011 2.419614 0.000000 3.996935 2.753771 1.743716 8.745420 4.597054 5.156085 5.289556 2.782726 5.362644 2.409541 2.409115 5.426002 6.339548 1.398749 1.392363 0.000000 4.961344 7.358863 7.900255 2.721611 4.040642 4.451474 5.059386 4.597823 2.397730 4.976222 5.274049 1.389356 2.807333 6.176611 5.917415 6.458999 0.000000 4.357585 8.648275 8.792804 2.720246 4.047679 4.919011 4.346989 5.024191 2.396182 5.137209 6.144612 2.805855 1.391426 7.175186 6.327039 7.250320 2.438207 0.000000 4.998667 8.481687 8.739898 1.758370 4.530200 5.174397 5.202787 5.290135 2.737945 5.473900 6.206670 2.397156 2.397866 7.148627 6.515409 7.281425 1.394240 1.391951 0.000000 4.909211 2.828773 4.892721 8.062284 2.822755 2.362581 3.930914 2.144007 4.024228 3.395230 1.082172 4.061722 5.321815 2.145048 3.866073 3.391258 5.397395 6.401714 6.410949 0.000000 4.652406 5.370719 6.484945 4.867327 2.884138 2.900436 4.278736 3.132000 2.163738 3.945523 3.398007 1.083613 3.419792 4.361887 4.795010 4.973832 2.145813 3.889455 3.382560 3.352323 0.000000 3.387552 8.067861 8.245917 4.872194 2.891264 4.019069 2.527916 4.111440 2.154613 4.268411 5.381056 3.415698 1.082231 6.508353 5.617784 6.603931 3.889480 2.152152 3.384838 5.663544 4.310579 0.000000 2.807935 4.900086 2.818685 8.267084 4.984562 6.028872 5.306271 3.394295 5.387489 2.145314 3.865861 5.685463 5.944252 3.398610 1.081958 2.146625 6.480629 6.717706 6.940716 4.948017 5.623100 6.066199 0.000000 5.800943 7.522738 8.142196 2.862828 4.896213 5.127231 6.030419 5.267644 3.385045 5.656169 5.740213 2.150122 3.889548 6.514084 6.433359 6.828241 1.082268 3.416060 2.157891 5.812087 2.476700 4.971712 6.988563 0.000000 4.869151 9.645458 9.622746 2.860990 4.906247 5.833062 4.952682 5.915113 3.382985 5.904348 7.106374 3.888110 2.151532 8.122344 7.087858 8.110187 3.416265 1.082308 2.155571 7.396226 4.971713 2.486030 7.372695 4.305958 0.000000 C12H6Cl4O2S 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 0 350.00419999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;5;20;21;22;23;24;25/rA:25nCl0Cl0Cl0Cl0S0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1315,-.7294,2.4247;4.2552,.4707,-1.9147;4.5619,-1.9965,.1534;-5.4355,-1.75,-1.0795;-.4751,1.8512,.3252;-.2593,2.7764,-.7997;-.6449,2.4057,1.6755;.9384,.7105,.3195;-1.8847,.8131,-.0597;1.073,-.358,1.2132;1.9234,.947,-.6331;-1.9201,.1711,-1.2968;-2.9124,.6877,.8692;3.0468,.1315,-.7007;2.1913,-1.1779,1.1454;3.1784,-.9358,.1937;-3.0155,-.6237,-1.6109;-4.0147,-.0994,.5505;-4.0477,-.7461,-.6817;1.8131,1.7712,-1.3257;-1.1114,.2819,-2.0095;-2.8569,1.1912,1.8255;2.2976,-2.0072,1.8322;-3.0654,-1.1357,-2.5631;-4.8293,-.2102,1.2544; 0.4044595 0.1239520 0.1207145 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= 494 RedAO= T EigKep= 1.54D-06 NBF= 494 NBsUse= 491 1.00D-06 EigRej= 8.58D-07 NBFU= 491 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= 494 494 494 494 494 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -2850.58470531310 -2850.58470531308 0.000000000020 -2850.58470531 2 2.843174900049e+03 -1.087509367927e+04 3.115720632623e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549211497 LenY= 7548947815 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7668 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=7542338912. 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= 122265 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 4 ShMem 1 Linda. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.59D-14 1.28D-09 XBig12= 3.00D+02 5.98D+00. AX will form 75 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 4 ShMem 1 Linda. 75 vectors produced by pass 1 Test12= 4.59D-14 1.28D-09 XBig12= 4.52D+01 7.20D-01. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 4 ShMem 1 Linda. 75 vectors produced by pass 2 Test12= 4.59D-14 1.28D-09 XBig12= 3.74D-01 6.48D-02. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 4 ShMem 1 Linda. 75 vectors produced by pass 3 Test12= 4.59D-14 1.28D-09 XBig12= 2.38D-03 4.10D-03. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 4 ShMem 1 Linda. 75 vectors produced by pass 4 Test12= 4.59D-14 1.28D-09 XBig12= 1.17D-05 2.84D-04. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 4 ShMem 1 Linda. 75 vectors produced by pass 5 Test12= 4.59D-14 1.28D-09 XBig12= 3.65D-08 1.66D-05. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 4 ShMem 1 Linda. 54 vectors produced by pass 6 Test12= 4.59D-14 1.28D-09 XBig12= 6.42D-11 5.71D-07. CalDSu: requested number of processors reduced to: 7 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 6 ShMem 1 Linda. 4 vectors produced by pass 7 Test12= 4.59D-14 1.28D-09 XBig12= 1.03D-13 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 6.58D-15 Solved reduced A of dimension 508 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.523 8.779 248.181 -40.541 -6.447 264.939 388.884 11.063 297.302 -57.580 -9.595 332.654 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11074.500S 2024-08-22T19:19:26.000 -101.58071 -101.57976 -101.57818 -101.56885 -89.07850 -19.14147 -19.14107 -10.28041 -10.27928 -10.27394 -10.26122 -10.24756 -10.23106 -10.22649 -10.22244 -10.21332 -10.21139 -10.20596 -10.20507 -9.49523 -9.49457 -9.49267 -9.48342 -8.14219 -7.26008 -7.25942 -7.25755 -7.25010 -7.24938 -7.24931 -7.24875 -7.24796 -7.24747 -7.24689 -7.23838 -7.23783 -6.10489 -6.10403 -6.10324 -1.13571 -1.03086 -0.95034 -0.91642 -0.91121 -0.88447 -0.86780 -0.85323 -0.80075 -0.78526 -0.77748 -0.75616 -0.69919 -0.65706 -0.64831 -0.63771 -0.60245 -0.56700 -0.54217 -0.53776 -0.51115 -0.50425 -0.49641 -0.48586 -0.47625 -0.47152 -0.46930 -0.45690 -0.45195 -0.43560 -0.42147 -0.41548 -0.40993 -0.40000 -0.38665 -0.37221 -0.36864 -0.36447 -0.35533 -0.34810 -0.34288 -0.34054 -0.33369 -0.33182 -0.32861 -0.32211 -0.29238 -0.28797 -0.27494 -0.26960 -0.07738 -0.06019 -0.05527 -0.04173 -0.03168 -0.00567 -0.00482 0.00299 0.01131 0.01723 0.02024 0.02449 0.03094 0.03727 0.04079 0.04318 0.04536 0.04982 0.05285 0.06155 0.06288 0.06594 0.07094 0.07307 0.07503 0.08030 0.08225 0.08663 0.08854 0.09258 0.09449 0.10119 0.10432 0.11100 0.11155 0.11646 0.12008 0.12156 0.12455 0.12929 0.13280 0.13704 0.13771 0.14140 0.14495 0.14666 0.15344 0.15460 0.15858 0.16510 0.16915 0.17143 0.17734 0.18116 0.18431 0.19146 0.19223 0.19500 0.19752 0.20118 0.20503 0.21041 0.21083 0.21564 0.21975 0.22148 0.22521 0.22751 0.23261 0.23450 0.23722 0.24010 0.24259 0.24562 0.24794 0.24849 0.25374 0.25749 0.26389 0.26993 0.27156 0.27614 0.28061 0.28364 0.29212 0.29317 0.29588 0.30196 0.31106 0.31523 0.31659 0.32373 0.32893 0.33840 0.34470 0.35722 0.36975 0.38244 0.39466 0.40497 0.41276 0.41318 0.42164 0.42281 0.43393 0.44146 0.44506 0.44929 0.45372 0.45499 0.46088 0.46820 0.46966 0.47688 0.48048 0.48739 0.49215 0.50240 0.51011 0.51507 0.51953 0.53933 0.54380 0.55304 0.55619 0.56166 0.57043 0.57974 0.58706 0.59171 0.59814 0.60272 0.61070 0.61667 0.63239 0.63413 0.64652 0.65070 0.65564 0.66185 0.66586 0.66974 0.67385 0.67947 0.68822 0.69851 0.70986 0.71490 0.73285 0.75010 0.77827 0.78541 0.79843 0.80616 0.80949 0.81954 0.82517 0.82991 0.83421 0.83477 0.83881 0.84263 0.84339 0.85128 0.85433 0.85692 0.85990 0.86499 0.86742 0.87718 0.87964 0.88518 0.89169 0.90249 0.90535 0.90738 0.91623 0.92086 0.92644 0.92939 0.93734 0.94386 0.94855 0.95807 0.96089 0.96825 0.98830 0.99391 1.00188 1.00919 1.02166 1.02934 1.04629 1.05737 1.06343 1.07906 1.09167 1.10528 1.12380 1.13655 1.14784 1.16722 1.17154 1.17492 1.18989 1.20033 1.21426 1.22084 1.23193 1.23688 1.24185 1.24895 1.26684 1.27572 1.28517 1.29128 1.30202 1.30448 1.32406 1.33692 1.35281 1.36907 1.42095 1.44887 1.48550 1.50148 1.50532 1.52899 1.54969 1.56066 1.56305 1.57084 1.59473 1.60631 1.61043 1.61823 1.66342 1.66951 1.68058 1.70046 1.71527 1.72484 1.74358 1.74937 1.76581 1.76592 1.78932 1.79991 1.85693 1.86456 1.87472 1.88639 1.89774 1.90381 1.91696 1.92670 1.93243 1.94540 1.96024 1.96627 1.98646 1.99789 2.00798 2.02676 2.04545 2.06082 2.06594 2.08683 2.09185 2.11520 2.13243 2.16380 2.19993 2.22377 2.23185 2.24216 2.25679 2.27492 2.28495 2.29126 2.30417 2.31133 2.35766 2.36700 2.38228 2.38838 2.40549 2.42740 2.44122 2.46048 2.48865 2.51780 2.53393 2.56836 2.58438 2.61009 2.61157 2.62931 2.65081 2.66231 2.66942 2.70560 2.71630 2.71898 2.73752 2.74147 2.75012 2.75668 2.76441 2.77229 2.77684 2.79134 2.80078 2.80553 2.82865 2.83304 2.84306 2.85298 2.86586 2.87689 2.89328 2.90098 2.92368 2.93468 2.98827 2.99594 3.02428 3.05390 3.06311 3.08863 3.11317 3.13266 3.13986 3.18577 3.21611 3.26729 3.29351 3.33758 3.37066 3.42954 3.47553 3.48383 3.52388 3.54335 3.58934 3.60382 3.70194 3.78368 3.82300 3.83752 3.91370 3.97765 4.11316 4.12936 4.14102 4.80371 4.82087 5.05400 5.08612 5.10345 5.11247 5.16360 5.30169 8.19008 9.74777 9.76612 9.79035 9.83511 17.41687 17.42015 17.58354 23.37634 23.51519 23.81488 23.87010 23.88768 23.93915 23.95635 24.02089 24.03843 24.07673 24.09927 24.15727 25.77442 25.81543 25.85978 25.92493 26.06881 26.10779 26.12826 26.33683 26.49265 26.58549 26.69819 26.77759 49.88511 49.92626 189.31201 215.73840 215.75682 215.78552 215.84141 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 Cl Cl Cl Cl S O O C C C C C C C C C C C C H H H H H H 0.391060 0.537041 0.512819 0.395022 0.250113 -0.239338 -0.187864 -0.822902 0.585724 0.044342 -0.632671 -0.491830 -0.252399 0.113466 -0.646922 0.060855 -0.894273 -0.613579 0.664966 0.217631 0.208139 0.200372 0.213736 0.194127 0.192365 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl S O O C C C C C C C C C C C C 0.391060 0.537041 0.512819 0.395022 0.250113 -0.239338 -0.187864 -0.822902 0.585724 0.044342 -0.415040 -0.283691 -0.052027 0.113466 -0.433187 0.060855 -0.700146 -0.421214 0.664966 -0.00000 -2.01682945e-01 -2.01884854e+00 -2.77403666e-01 3.63522916e+02 8.77860060e+00 2.48181005e+02 -4.05409272e+01 -6.44722438e+00 2.64939394e+02 -6.1476 -0.0032 -0.0024 -0.0018 2.6403 11.1502 21.9048 27.8995 38.4772 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7682 27.7765 38.2202 59.2182 109.5667 133.9940 142.5807 160.4311 193.9972 199.2383 209.1869 233.1773 253.6291 281.0586 285.9667 324.0068 335.8240 365.5063 414.0898 414.6823 446.2263 464.2553 470.0858 493.5972 522.3813 560.5711 571.5436 618.6063 633.8352 646.7094 689.5164 691.7509 709.4462 756.2358 830.7596 839.3696 857.3531 885.0050 915.7502 972.7324 993.5202 1018.8466 1044.0542 1074.2451 1089.7989 1112.1328 1137.7997 1145.2423 1159.6944 1210.9658 1231.5332 1288.1533 1299.7287 1323.4274 1331.9290 1345.5561 1422.7641 1473.1719 1505.0829 1567.6568 1598.7155 1609.2790 1612.3272 3192.6998 3202.4776 3206.7459 3210.6392 3212.2071 3214.3512 15.2240 10.6209 4.9618 21.9293 10.7272 13.9024 12.2969 10.6880 10.8473 26.8620 10.2220 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2850.5847053 1.982E-9 7.467E-6 0.1517588 0.1691015 -2850.4156038 -2850.4146596 -2850.4810073 4.4585611,-9.9291588,5.4705976,-0.5528227,0.7052902,1.4268736 C01 [X(C12H6Cl4O2S1)] 0.2205866 2.0338107 -0.0912898 -0.5229466 -0.0836446 -0.429232 -0.0805212 -0.0684079 -0.1553716 -0.4446974 -0.1166391 -0.5413249 -0.5694651 -0.0722585 -0.4535195 -0.1048612 -0.0610618 -0.1051916 -0.5431862 -0.0820905 -0.520115 -0.728314 0.4674066 0.0316865 0.5640097 -0.4277335 -0.0334765 0.0713981 -0.054309 -0.0489976 -0.8422101 -0.4837422 0.1516289 -0.5500534 -0.4424175 0.136569 0.1648698 0.1273583 -0.1491609 3.3741677 -0.0309616 -0.2164631 -0.0516052 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0.991559 -0.773642 -0.1200141 -0.7515285 0.6493562 0.1390586 -0.0640813 0.0704539 0.0803316 -0.4998607 -0.1406571 -0.0961207 -0.2203901 -0.1653382 -0.093214 -0.0213778 -0.0434486 -0.0482111 -0.2426203 -0.1899395 0.2366155 -0.1754645 -0.2784975 0.1839005 0.1429986 0.1204985 -0.1839775 1.1998435 0.7621944 -0.1529283 0.8099193 0.5984137 -0.274756 -0.1673731 -0.2600005 0.2828825 0.1683348 -0.013698 -0.0230954 -0.0244575 0.1721502 -0.0015168 -0.0173049 0.0068292 0.1386383 0.0681858 -0.0231734 -0.0611288 -0.0289912 0.1436146 0.0007985 -0.063857 0.0171599 0.118091 0.1605474 -0.028133 0.0182015 -0.0059537 0.1340005 0.0357565 -0.000212 0.0336412 0.0944247 0.1095226 0.0264693 -0.0218727 0.0311007 0.1336739 -0.0323624 -0.0257823 -0.0343924 0.1281536 0.1113885 -0.044993 0.0171713 -0.0446033 0.1137542 0.0808434 0.0007227 0.0698293 0.0702924 0.0410316 -0.0336772 -0.0639684 -0.0618756 0.1513857 0.0128615 -0.0545261 0.0169977 0.10624 365.0421107|3.8521844|247.0390335|39.4735349|4.2913504|264.5621712 -0.000001438 -0.000004639 -0.000004126 0.000000098 -0.000006948 -0.000000160 -0.000003771 -0.000014727 0.000003285 -0.000020992 0.000000312 0.000005764 -0.000000938 0.000008578 -0.000019933 0.000012088 0.000003468 0.000004382 0.000010402 -0.000003980 0.000007010 0.000003087 0.000005424 0.000003147 -0.000003376 -0.000004992 0.000006131 -0.000001710 -0.000013984 -0.000007136 0.000000106 -0.000007041 -0.000003965 0.000004250 0.000006532 -0.000001820 0.000001447 0.000004037 -0.000004440 0.000004071 -0.000002489 0.000008174 -0.000010242 -0.000004070 0.000004088 0.000001033 -0.000010763 -0.000002671 -0.000012510 0.000002011 0.000003782 -0.000004431 0.000008212 -0.000004795 0.000024195 0.000021852 0.000001473 0.000003127 -0.000001574 -0.000000799 -0.000000270 0.000004692 -0.000001374 0.000003694 0.000004097 -0.000000466 -0.000002771 -0.000009632 0.000002217 -0.000003677 0.000008172 0.000000862 -0.000001472 0.000007452 0.000001373 350.00419999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;5;20;21;22;23;24;25/rA:25nCl0Cl0Cl0Cl0S0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2116,.4835,2.4866;-4.2607,-.2613,-1.8674;-4.504,2.0046,.427;5.4678,1.7738,-1.0006;.4899,-1.8927,.1496;.2445,-2.7065,-1.0528;.6758,-2.5728,1.4391;-.9101,-.7423,.2754;1.9049,-.8374,-.1617;-1.0173,.2392,1.2673;-1.9135,-.8788,-.6775;1.9271,-.083,-1.3338;2.9494,-.8098,.7565;-3.0284,-.0493,-.6487;-2.1269,1.073,1.2961;-3.1325,.931,.3436;3.0263,.7266,-1.5918;4.0553,-.0075,.4932;4.0753,.7512,-.6737;-1.8245,-1.6357,-1.4458;1.1053,-.1185,-2.0393;2.904,-1.4,1.6625;-2.212,1.8354,2.059;3.0662,1.3249,-2.4928;4.8828,.0287,1.1898; Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C12H6Cl4O2S)] 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 0 350.00419999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;5;20;21;22;23;24;25/rA:25nCl0Cl0Cl0Cl0S0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2116,.4835,2.4866;-4.2607,-.2613,-1.8674;-4.504,2.0046,.427;5.4678,1.7738,-1.0006;.4899,-1.8927,.1496;.2445,-2.7065,-1.0528;.6758,-2.5728,1.4391;-.9101,-.7423,.2754;1.9049,-.8374,-.1617;-1.0173,.2392,1.2673;-1.9135,-.8788,-.6775;1.9271,-.083,-1.3338;2.9494,-.8098,.7565;-3.0284,-.0493,-.6487;-2.1269,1.073,1.2961;-3.1325,.931,.3436;3.0263,.7266,-1.5918;4.0553,-.0075,.4932;4.0753,.7512,-.6737;-1.8245,-1.6357,-1.4458;1.1053,-.1185,-2.0393;2.904,-1.4,1.6625;-2.212,1.8354,2.0591;3.0662,1.3249,-2.4928;4.8828,.0287,1.1898; 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 Tetradifon CONF1 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 35 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 513 A 494 A 494 814 513 89 89 2065.6511987852 25 25 25 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 -0.0347813502 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.286023 0.000000 5.365811 3.233903 0.000000 6.438363 9.976849 10.076070 0.000000 3.344472 5.412838 6.340746 6.288556 0.000000 4.764921 5.190342 6.850702 6.881835 1.472486 0.000000 3.264029 6.375360 6.986166 6.914375 1.469605 2.532421 0.000000 2.765900 4.006229 4.525960 6.974042 1.816419 2.637275 2.686957 0.000000 3.409612 6.423119 7.035424 4.496313 1.792397 2.654151 2.661693 2.850342 0.000000 1.748291 4.538396 3.997458 7.039505 2.840060 3.956246 3.286821 1.399521 3.426398 0.000000 4.047651 2.703080 4.030424 7.850174 2.736559 2.852784 3.748857 1.390505 3.853339 2.415644 0.000000 4.226048 6.213338 6.986930 4.011934 2.746128 3.129390 3.931151 3.327806 1.394146 3.941964 3.976758 0.000000 3.487302 7.692288 7.973804 4.013122 2.754958 3.766600 2.956880 3.889936 1.390939 4.134683 5.070389 2.437793 0.000000 4.539956 1.746151 2.748302 8.696685 4.051394 4.235026 4.944429 2.412715 5.019489 2.792608 1.389862 5.002698 6.187569 0.000000 2.689463 4.042499 2.696973 7.965259 4.117979 5.042361 4.600780 2.412005 4.693643 1.388275 2.783915 4.968693 5.441011 2.419614 0.000000 3.996935 2.753771 1.743716 8.745420 4.597054 5.156085 5.289556 2.782726 5.362644 2.409541 2.409115 5.426002 6.339548 1.398749 1.392363 0.000000 4.961344 7.358863 7.900255 2.721611 4.040642 4.451474 5.059386 4.597823 2.397730 4.976222 5.274049 1.389356 2.807333 6.176611 5.917415 6.458999 0.000000 4.357585 8.648275 8.792804 2.720246 4.047679 4.919011 4.346989 5.024191 2.396182 5.137209 6.144612 2.805855 1.391426 7.175186 6.327039 7.250320 2.438207 0.000000 4.998667 8.481687 8.739898 1.758370 4.530200 5.174397 5.202787 5.290135 2.737945 5.473900 6.206670 2.397156 2.397866 7.148627 6.515409 7.281425 1.394240 1.391951 0.000000 4.909211 2.828773 4.892721 8.062284 2.822755 2.362581 3.930914 2.144007 4.024228 3.395230 1.082172 4.061722 5.321815 2.145048 3.866073 3.391258 5.397395 6.401714 6.410949 0.000000 4.652406 5.370719 6.484945 4.867327 2.884138 2.900436 4.278736 3.132000 2.163738 3.945523 3.398007 1.083613 3.419792 4.361887 4.795010 4.973832 2.145813 3.889455 3.382560 3.352323 0.000000 3.387552 8.067861 8.245917 4.872194 2.891264 4.019069 2.527916 4.111440 2.154613 4.268411 5.381056 3.415698 1.082231 6.508353 5.617784 6.603931 3.889480 2.152152 3.384838 5.663544 4.310579 0.000000 2.807935 4.900086 2.818685 8.267084 4.984562 6.028872 5.306271 3.394295 5.387489 2.145314 3.865861 5.685463 5.944252 3.398610 1.081958 2.146625 6.480629 6.717706 6.940716 4.948017 5.623100 6.066199 0.000000 5.800943 7.522738 8.142196 2.862828 4.896213 5.127231 6.030419 5.267644 3.385045 5.656169 5.740213 2.150122 3.889548 6.514084 6.433359 6.828241 1.082268 3.416060 2.157891 5.812087 2.476700 4.971712 6.988563 0.000000 4.869151 9.645458 9.622746 2.860990 4.906247 5.833062 4.952682 5.915113 3.382985 5.904348 7.106374 3.888110 2.151532 8.122344 7.087858 8.110187 3.416265 1.082308 2.155571 7.396226 4.971713 2.486030 7.372695 4.305958 0.000000 C12H6Cl4O2S 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 0 350.00419999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;5;20;21;22;23;24;25/rA:25nCl0Cl0Cl0Cl0S0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1315,-.7294,2.4247;4.2552,.4707,-1.9147;4.5619,-1.9965,.1534;-5.4355,-1.75,-1.0795;-.4751,1.8512,.3252;-.2593,2.7764,-.7997;-.6449,2.4057,1.6755;.9384,.7105,.3195;-1.8847,.8131,-.0597;1.073,-.358,1.2132;1.9234,.947,-.6331;-1.9201,.1711,-1.2968;-2.9124,.6877,.8692;3.0468,.1315,-.7007;2.1913,-1.1779,1.1454;3.1784,-.9358,.1937;-3.0155,-.6237,-1.6109;-4.0147,-.0994,.5505;-4.0477,-.7461,-.6817;1.8131,1.7712,-1.3257;-1.1114,.2819,-2.0095;-2.8569,1.1912,1.8255;2.2976,-2.0072,1.8322;-3.0654,-1.1357,-2.5631;-4.8293,-.2102,1.2544; 0.4044595 0.1239520 0.1207145 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= 494 RedAO= T EigKep= 1.54D-06 NBF= 494 NBsUse= 491 1.00D-06 EigRej= 8.58D-07 NBFU= 491 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= 494 494 494 494 494 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -2850.58470531280 -2850.58470531301 -0.000000000204 -2850.58470531 2 2.843174900058e+03 -1.087509367933e+04 3.115720632673e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549211497 LenY= 7548947815 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. PT248.900S 2024-08-22T19:19:58.000 -101.58071 -101.57976 -101.57818 -101.56885 -89.07850 -19.14147 -19.14107 -10.28041 -10.27928 -10.27394 -10.26122 -10.24756 -10.23106 -10.22649 -10.22244 -10.21332 -10.21139 -10.20596 -10.20507 -9.49523 -9.49457 -9.49267 -9.48342 -8.14219 -7.26008 -7.25942 -7.25755 -7.25010 -7.24938 -7.24931 -7.24875 -7.24796 -7.24747 -7.24689 -7.23838 -7.23783 -6.10489 -6.10403 -6.10324 -1.13571 -1.03086 -0.95034 -0.91642 -0.91121 -0.88447 -0.86780 -0.85323 -0.80075 -0.78526 -0.77748 -0.75616 -0.69919 -0.65706 -0.64831 -0.63771 -0.60245 -0.56700 -0.54217 -0.53776 -0.51115 -0.50425 -0.49641 -0.48586 -0.47625 -0.47152 -0.46930 -0.45690 -0.45195 -0.43560 -0.42147 -0.41548 -0.40993 -0.40000 -0.38665 -0.37221 -0.36864 -0.36447 -0.35533 -0.34810 -0.34288 -0.34054 -0.33369 -0.33182 -0.32861 -0.32211 -0.29238 -0.28797 -0.27494 -0.26960 -0.07738 -0.06019 -0.05527 -0.04173 -0.03168 -0.00567 -0.00482 0.00299 0.01131 0.01723 0.02024 0.02449 0.03094 0.03727 0.04079 0.04318 0.04536 0.04982 0.05285 0.06155 0.06288 0.06594 0.07094 0.07307 0.07503 0.08030 0.08225 0.08663 0.08854 0.09258 0.09449 0.10119 0.10432 0.11100 0.11155 0.11646 0.12008 0.12156 0.12455 0.12929 0.13280 0.13704 0.13771 0.14140 0.14495 0.14666 0.15344 0.15460 0.15858 0.16510 0.16915 0.17143 0.17734 0.18116 0.18431 0.19146 0.19223 0.19500 0.19752 0.20118 0.20503 0.21041 0.21083 0.21564 0.21975 0.22148 0.22521 0.22751 0.23261 0.23450 0.23722 0.24010 0.24259 0.24562 0.24794 0.24849 0.25374 0.25749 0.26389 0.26993 0.27156 0.27614 0.28061 0.28364 0.29212 0.29317 0.29588 0.30196 0.31106 0.31523 0.31659 0.32373 0.32893 0.33840 0.34470 0.35722 0.36975 0.38244 0.39466 0.40497 0.41276 0.41318 0.42164 0.42281 0.43393 0.44146 0.44506 0.44929 0.45372 0.45499 0.46088 0.46820 0.46966 0.47688 0.48048 0.48739 0.49215 0.50240 0.51011 0.51507 0.51953 0.53933 0.54380 0.55304 0.55619 0.56166 0.57043 0.57974 0.58706 0.59171 0.59814 0.60272 0.61070 0.61667 0.63239 0.63413 0.64652 0.65070 0.65564 0.66185 0.66586 0.66974 0.67385 0.67947 0.68822 0.69851 0.70986 0.71490 0.73285 0.75010 0.77827 0.78541 0.79843 0.80616 0.80949 0.81954 0.82517 0.82991 0.83421 0.83477 0.83881 0.84263 0.84339 0.85128 0.85433 0.85692 0.85990 0.86499 0.86742 0.87718 0.87964 0.88518 0.89169 0.90249 0.90535 0.90738 0.91623 0.92086 0.92644 0.92939 0.93734 0.94386 0.94855 0.95807 0.96089 0.96825 0.98830 0.99391 1.00188 1.00919 1.02166 1.02934 1.04629 1.05737 1.06343 1.07906 1.09167 1.10528 1.12380 1.13655 1.14784 1.16722 1.17154 1.17492 1.18989 1.20033 1.21426 1.22084 1.23193 1.23688 1.24185 1.24895 1.26684 1.27572 1.28517 1.29128 1.30202 1.30448 1.32406 1.33692 1.35281 1.36907 1.42095 1.44887 1.48550 1.50148 1.50532 1.52899 1.54969 1.56066 1.56305 1.57084 1.59473 1.60631 1.61043 1.61823 1.66342 1.66951 1.68058 1.70046 1.71527 1.72484 1.74358 1.74937 1.76581 1.76592 1.78932 1.79991 1.85693 1.86456 1.87472 1.88639 1.89774 1.90381 1.91696 1.92670 1.93243 1.94540 1.96024 1.96627 1.98646 1.99789 2.00798 2.02676 2.04545 2.06082 2.06594 2.08683 2.09185 2.11520 2.13243 2.16380 2.19993 2.22377 2.23185 2.24216 2.25679 2.27492 2.28495 2.29126 2.30417 2.31133 2.35766 2.36700 2.38228 2.38838 2.40549 2.42740 2.44122 2.46048 2.48865 2.51780 2.53393 2.56836 2.58438 2.61009 2.61157 2.62931 2.65081 2.66231 2.66942 2.70560 2.71630 2.71898 2.73752 2.74147 2.75012 2.75668 2.76441 2.77229 2.77684 2.79134 2.80078 2.80553 2.82865 2.83304 2.84306 2.85298 2.86586 2.87689 2.89328 2.90098 2.92368 2.93468 2.98827 2.99594 3.02428 3.05390 3.06311 3.08863 3.11317 3.13266 3.13986 3.18577 3.21611 3.26729 3.29351 3.33758 3.37066 3.42954 3.47553 3.48383 3.52388 3.54335 3.58934 3.60382 3.70194 3.78368 3.82300 3.83752 3.91370 3.97765 4.11316 4.12936 4.14102 4.80371 4.82087 5.05400 5.08612 5.10345 5.11247 5.16360 5.30169 8.19008 9.74777 9.76612 9.79035 9.83511 17.41687 17.42015 17.58354 23.37634 23.51519 23.81488 23.87010 23.88768 23.93915 23.95635 24.02089 24.03843 24.07673 24.09927 24.15727 25.77442 25.81543 25.85978 25.92493 26.06881 26.10779 26.12826 26.33683 26.49265 26.58549 26.69819 26.77759 49.88511 49.92626 189.31201 215.73840 215.75682 215.78552 215.84141 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 Cl Cl Cl Cl S O O C C C C C C C C C C C C H H H H H H 0.391060 0.537041 0.512819 0.395022 0.250113 -0.239337 -0.187864 -0.822902 0.585724 0.044342 -0.632671 -0.491830 -0.252399 0.113466 -0.646922 0.060855 -0.894273 -0.613579 0.664966 0.217631 0.208139 0.200372 0.213736 0.194127 0.192365 -0.00000 -0.5126 -5.1314 -0.7051 5.2049 -142.8782 -161.6861 -142.0025 -0.4957 -0.9552 -3.8146 5.9774 -12.8305 6.8531 -0.4957 -0.9552 -3.8146 -6.6667 -57.2384 -13.8133 25.4055 13.5532 37.1143 -8.0916 -21.6981 -0.0700 -10.4531 -8583.2093 -1884.7906 -1456.4109 -72.3326 -161.5529 4.4224 -18.9412 -20.5498 -23.8477 -1694.0987 -1588.3858 -566.8703 -11.3592 6.0964 16.3067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction Tetradifon CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2850.5847053 RMSD=6.555e-10 Dipole=0.2205866,2.0338107,-0.0912898 Quadrupole=4.4585613,-9.9291588,5.4705975,-0.5528226,0.7052903,1.4268737 PG=C01 [X(C12H6Cl4O2S1)] 0 0.2116145425 0.4835214158 2.4865780491 0 -4.2607262511 -0.2612992939 -1.8674419451 0 -4.5039555579 2.0045955161 0.4270488025 0 5.4677989564 1.7738473169 -1.0005558236 0 0.4899279319 -1.8927396767 0.1496101441 0 0.2444716006 -2.7065292546 -1.0527683119 0 0.6757845806 -2.5728089198 1.4390676003 0 -0.910122283 -0.74234663 0.275433969 0 1.9048968311 -0.8374456357 -0.1616844631 0 -1.0172777635 0.239170334 1.2673012319 0 -1.9135413628 -0.878823339 -0.6774709561 0 1.9270894634 -0.0830067513 -1.3338499807 0 2.9493641217 -0.8098398762 0.7564856906 0 -3.028352713 -0.0493157663 -0.6486879817 0 -2.1268914976 1.0729775337 1.2961397605 0 -3.132496109 0.9309637796 0.3436345769 0 3.026312921 0.7266041875 -1.5918190593 0 4.0552717942 -0.0075333097 0.4931606133 0 4.0752710781 0.751164574 -0.6736749666 0 -1.8244819972 -1.635670647 -1.4458113683 0 1.1053402773 -0.1184508614 -2.039321032 0 2.9039887849 -1.3999767724 1.6625228177 0 -2.2120248388 1.8354433396 2.0590496058 0 3.066243712 1.324902238 -2.4927904495 0 4.8828086619 0.0287007448 1.1897667156 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C12H6Cl4O2S)] 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 0 350.00419999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;5;20;21;22;23;24;25/rA:25nCl0Cl0Cl0Cl0S0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2116,.4835,2.4866;-4.2607,-.2613,-1.8674;-4.504,2.0046,.427;5.4678,1.7738,-1.0006;.4899,-1.8927,.1496;.2445,-2.7065,-1.0528;.6758,-2.5728,1.4391;-.9101,-.7423,.2754;1.9049,-.8374,-.1617;-1.0173,.2392,1.2673;-1.9135,-.8788,-.6775;1.9271,-.083,-1.3338;2.9494,-.8098,.7565;-3.0284,-.0493,-.6487;-2.1269,1.073,1.2961;-3.1325,.931,.3436;3.0263,.7266,-1.5918;4.0553,-.0075,.4932;4.0753,.7512,-.6737;-1.8245,-1.6357,-1.4458;1.1053,-.1185,-2.0393;2.904,-1.4,1.6625;-2.212,1.8354,2.0591;3.0662,1.3249,-2.4928;4.8828,.0287,1.1898; 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 Tetradifon CONF1 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 35 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 513 A 494 A 494 814 513 89 89 2065.6511987852 25 25 25 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 -0.0347813502 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.286023 0.000000 5.365811 3.233903 0.000000 6.438363 9.976849 10.076070 0.000000 3.344472 5.412838 6.340746 6.288556 0.000000 4.764921 5.190342 6.850702 6.881835 1.472486 0.000000 3.264029 6.375360 6.986166 6.914375 1.469605 2.532421 0.000000 2.765900 4.006229 4.525960 6.974042 1.816419 2.637275 2.686957 0.000000 3.409612 6.423119 7.035424 4.496313 1.792397 2.654151 2.661693 2.850342 0.000000 1.748291 4.538396 3.997458 7.039505 2.840060 3.956246 3.286821 1.399521 3.426398 0.000000 4.047651 2.703080 4.030424 7.850174 2.736559 2.852784 3.748857 1.390505 3.853339 2.415644 0.000000 4.226048 6.213338 6.986930 4.011934 2.746128 3.129390 3.931151 3.327806 1.394146 3.941964 3.976758 0.000000 3.487302 7.692288 7.973804 4.013122 2.754958 3.766600 2.956880 3.889936 1.390939 4.134683 5.070389 2.437793 0.000000 4.539956 1.746151 2.748302 8.696685 4.051394 4.235026 4.944429 2.412715 5.019489 2.792608 1.389862 5.002698 6.187569 0.000000 2.689463 4.042499 2.696973 7.965259 4.117979 5.042361 4.600780 2.412005 4.693643 1.388275 2.783915 4.968693 5.441011 2.419614 0.000000 3.996935 2.753771 1.743716 8.745420 4.597054 5.156085 5.289556 2.782726 5.362644 2.409541 2.409115 5.426002 6.339548 1.398749 1.392363 0.000000 4.961344 7.358863 7.900255 2.721611 4.040642 4.451474 5.059386 4.597823 2.397730 4.976222 5.274049 1.389356 2.807333 6.176611 5.917415 6.458999 0.000000 4.357585 8.648275 8.792804 2.720246 4.047679 4.919011 4.346989 5.024191 2.396182 5.137209 6.144612 2.805855 1.391426 7.175186 6.327039 7.250320 2.438207 0.000000 4.998667 8.481687 8.739898 1.758370 4.530200 5.174397 5.202787 5.290135 2.737945 5.473900 6.206670 2.397156 2.397866 7.148627 6.515409 7.281425 1.394240 1.391951 0.000000 4.909211 2.828773 4.892721 8.062284 2.822755 2.362581 3.930914 2.144007 4.024228 3.395230 1.082172 4.061722 5.321815 2.145048 3.866073 3.391258 5.397395 6.401714 6.410949 0.000000 4.652406 5.370719 6.484945 4.867327 2.884138 2.900436 4.278736 3.132000 2.163738 3.945523 3.398007 1.083613 3.419792 4.361887 4.795010 4.973832 2.145813 3.889455 3.382560 3.352323 0.000000 3.387552 8.067861 8.245917 4.872194 2.891264 4.019069 2.527916 4.111440 2.154613 4.268411 5.381056 3.415698 1.082231 6.508353 5.617784 6.603931 3.889480 2.152152 3.384838 5.663544 4.310579 0.000000 2.807935 4.900086 2.818685 8.267084 4.984562 6.028872 5.306271 3.394295 5.387489 2.145314 3.865861 5.685463 5.944252 3.398610 1.081958 2.146625 6.480629 6.717706 6.940716 4.948017 5.623100 6.066199 0.000000 5.800943 7.522738 8.142196 2.862828 4.896213 5.127231 6.030419 5.267644 3.385045 5.656169 5.740213 2.150122 3.889548 6.514084 6.433359 6.828241 1.082268 3.416060 2.157891 5.812087 2.476700 4.971712 6.988563 0.000000 4.869151 9.645458 9.622746 2.860990 4.906247 5.833062 4.952682 5.915113 3.382985 5.904348 7.106374 3.888110 2.151532 8.122344 7.087858 8.110187 3.416265 1.082308 2.155571 7.396226 4.971713 2.486030 7.372695 4.305958 0.000000 C12H6Cl4O2S 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 0 350.00419999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;5;20;21;22;23;24;25/rA:25nCl0Cl0Cl0Cl0S0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1315,-.7294,2.4247;4.2552,.4707,-1.9147;4.5619,-1.9965,.1534;-5.4355,-1.75,-1.0795;-.4751,1.8512,.3252;-.2593,2.7764,-.7997;-.6449,2.4057,1.6755;.9384,.7105,.3195;-1.8847,.8131,-.0597;1.073,-.358,1.2132;1.9234,.947,-.6331;-1.9201,.1711,-1.2968;-2.9124,.6877,.8692;3.0468,.1315,-.7007;2.1913,-1.1779,1.1454;3.1784,-.9358,.1937;-3.0155,-.6237,-1.6109;-4.0147,-.0994,.5505;-4.0477,-.7461,-.6817;1.8131,1.7712,-1.3257;-1.1114,.2819,-2.0095;-2.8569,1.1912,1.8255;2.2976,-2.0072,1.8322;-3.0654,-1.1357,-2.5631;-4.8293,-.2102,1.2544; 0.4044595 0.1239520 0.1207145 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= 494 RedAO= T EigKep= 1.54D-06 NBF= 494 NBsUse= 491 1.00D-06 EigRej= 8.58D-07 NBFU= 491 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= 494 494 494 494 494 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -2850.58470531280 -2850.58470531 1 2.843174900072e+03 -1.087509367929e+04 3.115720632627e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549211497 LenY= 7548947815 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 4.5816 270.61 0.0639 0.000 86 90 0.11932 86 91 -0.15089 86 92 0.10787 88 90 -0.29066 89 90 0.55420 89 91 0.14358 89 92 -0.17036 -2850.41633294 2 Singlet-A 4.7700 259.92 0.2631 0.000 88 90 0.55665 89 90 0.38230 89 92 0.10818 3 Singlet-A 4.9759 249.17 0.0244 0.000 87 90 0.53895 87 91 0.14773 87 92 0.11107 88 90 -0.11594 88 91 -0.11844 88 92 -0.12596 88 93 0.24520 89 93 0.23717 4 Singlet-A 5.0852 243.82 0.0048 0.000 86 90 -0.23396 86 91 0.10458 88 90 -0.17942 88 91 -0.15424 88 92 -0.12500 89 90 0.10664 89 91 0.23666 89 92 0.51395 89 94 0.10260 5 Singlet-A 5.2068 238.12 0.0942 0.000 86 90 0.37302 87 90 -0.12855 88 90 0.15655 88 91 -0.30229 89 90 -0.10346 89 91 0.42240 6 Singlet-A 5.2829 234.69 0.1819 0.000 86 90 -0.16755 87 90 0.14780 88 90 0.11958 88 91 0.46619 89 91 0.42915 7 Singlet-A 5.3606 231.29 0.0133 0.000 86 90 -0.20233 87 90 -0.35881 87 91 0.39563 87 92 0.18865 88 92 -0.18820 88 93 0.17840 89 93 0.21605 8 Singlet-A 5.4443 227.73 0.0575 0.000 86 91 -0.14042 87 91 0.16272 88 91 -0.10694 88 92 0.60634 88 93 0.10864 89 92 0.15843 9 Singlet-A 5.5358 223.97 0.0044 0.000 86 91 -0.16713 88 94 -0.25972 89 94 0.59768 10 Singlet-A 5.5706 222.57 0.1951 0.000 85 90 -0.14733 86 90 0.36709 86 91 0.25487 86 92 0.14677 87 92 0.10712 87 93 -0.11702 88 91 0.30696 88 93 0.10995 89 91 -0.13218 89 92 0.26146 PT7445.500S 2024-08-22T19:35:35.000 -101.58071 -101.57976 -101.57818 -101.56885 -89.07850 -19.14147 -19.14107 -10.28041 -10.27928 -10.27394 -10.26122 -10.24756 -10.23106 -10.22649 -10.22244 -10.21332 -10.21139 -10.20596 -10.20507 -9.49523 -9.49457 -9.49267 -9.48342 -8.14219 -7.26008 -7.25942 -7.25755 -7.25010 -7.24938 -7.24931 -7.24875 -7.24796 -7.24747 -7.24689 -7.23838 -7.23783 -6.10489 -6.10403 -6.10324 -1.13571 -1.03086 -0.95034 -0.91642 -0.91121 -0.88447 -0.86780 -0.85323 -0.80075 -0.78526 -0.77748 -0.75616 -0.69919 -0.65706 -0.64831 -0.63771 -0.60245 -0.56700 -0.54217 -0.53776 -0.51115 -0.50425 -0.49641 -0.48586 -0.47625 -0.47152 -0.46930 -0.45690 -0.45195 -0.43560 -0.42147 -0.41548 -0.40993 -0.40000 -0.38665 -0.37221 -0.36864 -0.36447 -0.35533 -0.34810 -0.34288 -0.34054 -0.33369 -0.33182 -0.32861 -0.32211 -0.29238 -0.28797 -0.27494 -0.26960 -0.07738 -0.06019 -0.05527 -0.04173 -0.03168 -0.00567 -0.00482 0.00299 0.01131 0.01723 0.02024 0.02449 0.03094 0.03727 0.04079 0.04318 0.04536 0.04982 0.05285 0.06155 0.06288 0.06594 0.07094 0.07307 0.07503 0.08030 0.08225 0.08663 0.08854 0.09258 0.09449 0.10119 0.10432 0.11100 0.11155 0.11646 0.12008 0.12156 0.12455 0.12929 0.13280 0.13704 0.13771 0.14140 0.14495 0.14666 0.15344 0.15460 0.15858 0.16510 0.16915 0.17143 0.17734 0.18116 0.18431 0.19146 0.19223 0.19500 0.19752 0.20118 0.20503 0.21041 0.21083 0.21564 0.21975 0.22148 0.22521 0.22751 0.23261 0.23450 0.23722 0.24010 0.24259 0.24562 0.24794 0.24849 0.25374 0.25749 0.26389 0.26993 0.27156 0.27614 0.28061 0.28364 0.29212 0.29317 0.29588 0.30196 0.31106 0.31523 0.31659 0.32373 0.32893 0.33840 0.34470 0.35722 0.36975 0.38244 0.39466 0.40497 0.41276 0.41318 0.42164 0.42281 0.43393 0.44146 0.44506 0.44929 0.45372 0.45499 0.46088 0.46820 0.46966 0.47688 0.48048 0.48739 0.49215 0.50240 0.51011 0.51507 0.51953 0.53933 0.54380 0.55304 0.55619 0.56166 0.57043 0.57974 0.58706 0.59171 0.59814 0.60272 0.61070 0.61667 0.63239 0.63413 0.64652 0.65070 0.65564 0.66185 0.66586 0.66974 0.67385 0.67947 0.68822 0.69851 0.70986 0.71490 0.73285 0.75010 0.77827 0.78541 0.79843 0.80616 0.80949 0.81954 0.82517 0.82991 0.83421 0.83477 0.83881 0.84263 0.84339 0.85128 0.85433 0.85692 0.85990 0.86499 0.86742 0.87718 0.87964 0.88518 0.89169 0.90249 0.90535 0.90738 0.91623 0.92086 0.92644 0.92939 0.93734 0.94386 0.94855 0.95807 0.96089 0.96825 0.98830 0.99391 1.00188 1.00919 1.02166 1.02934 1.04629 1.05737 1.06343 1.07906 1.09167 1.10528 1.12380 1.13655 1.14784 1.16722 1.17154 1.17492 1.18989 1.20033 1.21426 1.22084 1.23193 1.23688 1.24185 1.24895 1.26684 1.27572 1.28517 1.29128 1.30202 1.30448 1.32406 1.33692 1.35281 1.36907 1.42095 1.44887 1.48550 1.50148 1.50532 1.52899 1.54969 1.56066 1.56305 1.57084 1.59473 1.60631 1.61043 1.61823 1.66342 1.66951 1.68058 1.70046 1.71527 1.72484 1.74358 1.74937 1.76581 1.76592 1.78932 1.79991 1.85693 1.86456 1.87472 1.88639 1.89774 1.90381 1.91696 1.92670 1.93243 1.94540 1.96024 1.96627 1.98646 1.99789 2.00798 2.02676 2.04545 2.06082 2.06594 2.08683 2.09185 2.11520 2.13243 2.16380 2.19993 2.22377 2.23185 2.24216 2.25679 2.27492 2.28495 2.29126 2.30417 2.31133 2.35766 2.36700 2.38228 2.38838 2.40549 2.42740 2.44122 2.46048 2.48865 2.51780 2.53393 2.56836 2.58438 2.61009 2.61157 2.62931 2.65081 2.66231 2.66942 2.70560 2.71630 2.71898 2.73752 2.74147 2.75012 2.75668 2.76441 2.77229 2.77684 2.79134 2.80078 2.80553 2.82865 2.83304 2.84306 2.85298 2.86586 2.87689 2.89328 2.90098 2.92368 2.93468 2.98827 2.99594 3.02428 3.05390 3.06311 3.08863 3.11317 3.13266 3.13986 3.18577 3.21611 3.26729 3.29351 3.33758 3.37066 3.42954 3.47553 3.48383 3.52388 3.54335 3.58934 3.60382 3.70194 3.78368 3.82300 3.83752 3.91370 3.97765 4.11316 4.12936 4.14102 4.80371 4.82087 5.05400 5.08612 5.10345 5.11247 5.16360 5.30169 8.19008 9.74777 9.76612 9.79035 9.83511 17.41687 17.42015 17.58354 23.37634 23.51519 23.81488 23.87010 23.88768 23.93915 23.95635 24.02089 24.03843 24.07673 24.09927 24.15727 25.77442 25.81543 25.85978 25.92493 26.06881 26.10779 26.12826 26.33683 26.49265 26.58549 26.69819 26.77759 49.88511 49.92626 189.31201 215.73840 215.75682 215.78552 215.84141 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 Cl Cl Cl Cl S O O C C C C C C C C C C C C H H H H H H 0.391060 0.537041 0.512819 0.395022 0.250113 -0.239337 -0.187864 -0.822902 0.585724 0.044342 -0.632671 -0.491830 -0.252399 0.113466 -0.646922 0.060855 -0.894273 -0.613579 0.664966 0.217631 0.208139 0.200372 0.213736 0.194127 0.192365 -0.00000 -0.5126 -5.1314 -0.7051 5.2049 -142.8782 -161.6861 -142.0025 -0.4957 -0.9552 -3.8146 5.9774 -12.8305 6.8531 -0.4957 -0.9552 -3.8146 -6.6667 -57.2384 -13.8133 25.4055 13.5532 37.1143 -8.0916 -21.6981 -0.0700 -10.4531 -8583.2093 -1884.7906 -1456.4109 -72.3326 -161.5529 4.4224 -18.9412 -20.5498 -23.8477 -1694.0987 -1588.3858 -566.8703 -11.3592 6.0964 16.3067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-08-22T00:00:00.000 0 Electronic spectrum Tetradifon CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2850.5847053 RMSD=5.954e-09 PG=C01 [X(C12H6Cl4O2S1)] 0 0.2116145425 0.4835214158 2.4865780491 0 -4.2607262511 -0.2612992939 -1.8674419451 0 -4.5039555579 2.0045955161 0.4270488025 0 5.4677989564 1.7738473169 -1.0005558236 0 0.4899279319 -1.8927396767 0.1496101441 0 0.2444716006 -2.7065292546 -1.0527683119 0 0.6757845806 -2.5728089198 1.4390676003 0 -0.910122283 -0.74234663 0.275433969 0 1.9048968311 -0.8374456357 -0.1616844631 0 -1.0172777635 0.239170334 1.2673012319 0 -1.9135413628 -0.878823339 -0.6774709561 0 1.9270894634 -0.0830067513 -1.3338499807 0 2.9493641217 -0.8098398762 0.7564856906 0 -3.028352713 -0.0493157663 -0.6486879817 0 -2.1268914976 1.0729775337 1.2961397605 0 -3.132496109 0.9309637796 0.3436345769 0 3.026312921 0.7266041875 -1.5918190593 0 4.0552717942 -0.0075333097 0.4931606133 0 4.0752710781 0.751164574 -0.6736749666 0 -1.8244819972 -1.635670647 -1.4458113683 0 1.1053402773 -0.1184508614 -2.039321032 0 2.9039887849 -1.3999767724 1.6625228177 0 -2.2120248388 1.8354433396 2.0590496058 0 3.066243712 1.324902238 -2.4927904495 0 4.8828086619 0.0287007448 1.1897667156 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C12H6Cl4O2S)] 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 0 350.00419999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;5;20;21;22;23;24;25/rA:25nCl0Cl0Cl0Cl0S0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2116,.4835,2.4866;-4.2607,-.2613,-1.8674;-4.504,2.0046,.427;5.4678,1.7738,-1.0006;.4899,-1.8927,.1496;.2445,-2.7065,-1.0528;.6758,-2.5728,1.4391;-.9101,-.7423,.2754;1.9049,-.8374,-.1617;-1.0173,.2392,1.2673;-1.9135,-.8788,-.6775;1.9271,-.083,-1.3338;2.9494,-.8098,.7565;-3.0284,-.0493,-.6487;-2.1269,1.073,1.2961;-3.1325,.931,.3436;3.0263,.7266,-1.5918;4.0553,-.0075,.4932;4.0753,.7512,-.6737;-1.8245,-1.6357,-1.4458;1.1053,-.1185,-2.0393;2.904,-1.4,1.6625;-2.212,1.8354,2.0591;3.0662,1.3249,-2.4928;4.8828,.0287,1.1898; 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 Tetradifon CONF1 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 35 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 949 A 835 A 835 1250 949 89 89 2065.6511987852 25 25 25 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 -0.0347813502 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.286023 0.000000 5.365811 3.233903 0.000000 6.438363 9.976849 10.076070 0.000000 3.344472 5.412838 6.340746 6.288556 0.000000 4.764921 5.190342 6.850702 6.881835 1.472486 0.000000 3.264029 6.375360 6.986166 6.914375 1.469605 2.532421 0.000000 2.765900 4.006229 4.525960 6.974042 1.816419 2.637275 2.686957 0.000000 3.409612 6.423119 7.035424 4.496313 1.792397 2.654151 2.661693 2.850342 0.000000 1.748291 4.538396 3.997458 7.039505 2.840060 3.956246 3.286821 1.399521 3.426398 0.000000 4.047651 2.703080 4.030424 7.850174 2.736559 2.852784 3.748857 1.390505 3.853339 2.415644 0.000000 4.226048 6.213338 6.986930 4.011934 2.746128 3.129390 3.931151 3.327806 1.394146 3.941964 3.976758 0.000000 3.487302 7.692288 7.973804 4.013122 2.754958 3.766600 2.956880 3.889936 1.390939 4.134683 5.070389 2.437793 0.000000 4.539956 1.746151 2.748302 8.696685 4.051394 4.235026 4.944429 2.412715 5.019489 2.792608 1.389862 5.002698 6.187569 0.000000 2.689463 4.042499 2.696973 7.965259 4.117979 5.042361 4.600780 2.412005 4.693643 1.388275 2.783915 4.968693 5.441011 2.419614 0.000000 3.996935 2.753771 1.743716 8.745420 4.597054 5.156085 5.289556 2.782726 5.362644 2.409541 2.409115 5.426002 6.339548 1.398749 1.392363 0.000000 4.961344 7.358863 7.900255 2.721611 4.040642 4.451474 5.059386 4.597823 2.397730 4.976222 5.274049 1.389356 2.807333 6.176611 5.917415 6.458999 0.000000 4.357585 8.648275 8.792804 2.720246 4.047679 4.919011 4.346989 5.024191 2.396182 5.137209 6.144612 2.805855 1.391426 7.175186 6.327039 7.250320 2.438207 0.000000 4.998667 8.481687 8.739898 1.758370 4.530200 5.174397 5.202787 5.290135 2.737945 5.473900 6.206670 2.397156 2.397866 7.148627 6.515409 7.281425 1.394240 1.391951 0.000000 4.909211 2.828773 4.892721 8.062284 2.822755 2.362581 3.930914 2.144007 4.024228 3.395230 1.082172 4.061722 5.321815 2.145048 3.866073 3.391258 5.397395 6.401714 6.410949 0.000000 4.652406 5.370719 6.484945 4.867327 2.884138 2.900436 4.278736 3.132000 2.163738 3.945523 3.398007 1.083613 3.419792 4.361887 4.795010 4.973832 2.145813 3.889455 3.382560 3.352323 0.000000 3.387552 8.067861 8.245917 4.872194 2.891264 4.019069 2.527916 4.111440 2.154613 4.268411 5.381056 3.415698 1.082231 6.508353 5.617784 6.603931 3.889480 2.152152 3.384838 5.663544 4.310579 0.000000 2.807935 4.900086 2.818685 8.267084 4.984562 6.028872 5.306271 3.394295 5.387489 2.145314 3.865861 5.685463 5.944252 3.398610 1.081958 2.146625 6.480629 6.717706 6.940716 4.948017 5.623100 6.066199 0.000000 5.800943 7.522738 8.142196 2.862828 4.896213 5.127231 6.030419 5.267644 3.385045 5.656169 5.740213 2.150122 3.889548 6.514084 6.433359 6.828241 1.082268 3.416060 2.157891 5.812087 2.476700 4.971712 6.988563 0.000000 4.869151 9.645458 9.622746 2.860990 4.906247 5.833062 4.952682 5.915113 3.382985 5.904348 7.106374 3.888110 2.151532 8.122344 7.087858 8.110187 3.416265 1.082308 2.155571 7.396226 4.971713 2.486030 7.372695 4.305958 0.000000 C12H6Cl4O2S 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 0 350.00419999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;5;20;21;22;23;24;25/rA:25nCl0Cl0Cl0Cl0S0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1315,-.7294,2.4247;4.2552,.4707,-1.9147;4.5619,-1.9965,.1534;-5.4355,-1.75,-1.0795;-.4751,1.8512,.3252;-.2593,2.7764,-.7997;-.6449,2.4057,1.6755;.9384,.7105,.3195;-1.8847,.8131,-.0597;1.073,-.358,1.2132;1.9234,.947,-.6331;-1.9201,.1711,-1.2968;-2.9124,.6877,.8692;3.0468,.1315,-.7007;2.1913,-1.1779,1.1454;3.1784,-.9358,.1937;-3.0155,-.6237,-1.6109;-4.0147,-.0994,.5505;-4.0477,-.7461,-.6817;1.8131,1.7712,-1.3257;-1.1114,.2819,-2.0095;-2.8569,1.1912,1.8255;2.2976,-2.0072,1.8322;-3.0654,-1.1357,-2.5631;-4.8293,-.2102,1.2544; 0.4044595 0.1239520 0.1207145 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= 835 RedAO= T EigKep= 1.01D-06 NBF= 835 NBsUse= 831 1.00D-06 EigRej= 9.23D-07 NBFU= 831 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= 915 915 915 915 915 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -2850.58670290201 -2850.69359815820 -0.106895256184 -2850.69010563333 0.003492524869 -2850.69622246800 -0.006116834676 -2850.69637038818 -0.000147920176 -2850.69638577013 -0.000015381949 -2850.69638995477 -0.000004184645 -2850.69639018864 -0.000000233865 -2850.69639020540 -0.000000016759 -2850.69639020801 -0.000000002614 -2850.69639020810 -0.000000000085 -2850.69639020784 0.000000000254 -2850.69639020785 -0.000000000005 -2850.69639021 13 2.842770761106e+03 -1.087566827423e+04 3.116587681637e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7547930125 LenY= 7547028575 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. PT7644.400S 2024-08-22T19:51:37.000 -101.57818 -101.57670 -101.57554 -101.56673 -89.05952 -19.13961 -19.13915 -10.27681 -10.27611 -10.27057 -10.25880 -10.24315 -10.22697 -10.22310 -10.21932 -10.21051 -10.20864 -10.20347 -10.20256 -9.49278 -9.49160 -9.49012 -9.48146 -8.11729 -7.25686 -7.25568 -7.25423 -7.24808 -7.24735 -7.24678 -7.24617 -7.24534 -7.24527 -7.24475 -7.23681 -7.23627 -6.08002 -6.07965 -6.07943 -1.12108 -1.02013 -0.94576 -0.91274 -0.90659 -0.88047 -0.86390 -0.84912 -0.79566 -0.78247 -0.77334 -0.75254 -0.69346 -0.65315 -0.64514 -0.63312 -0.59894 -0.56144 -0.53763 -0.53348 -0.50663 -0.50002 -0.49169 -0.48241 -0.47216 -0.46831 -0.46599 -0.45450 -0.45024 -0.43167 -0.42018 -0.41209 -0.40662 -0.39879 -0.38428 -0.37115 -0.36739 -0.36350 -0.35418 -0.34693 -0.34179 -0.33913 -0.33233 -0.33083 -0.32788 -0.32071 -0.29097 -0.28684 -0.27353 -0.26788 -0.07839 -0.06042 -0.05513 -0.04149 -0.03245 -0.00658 -0.00566 0.00136 0.00989 0.01642 0.01891 0.02248 0.02910 0.03660 0.03958 0.04115 0.04427 0.04779 0.05081 0.06065 0.06134 0.06414 0.06987 0.07282 0.07392 0.07922 0.07974 0.08409 0.08696 0.09043 0.09161 0.09850 0.10230 0.10794 0.10813 0.11192 0.11719 0.11841 0.12087 0.12572 0.12955 0.13388 0.13484 0.13668 0.14031 0.14245 0.14476 0.14966 0.15345 0.15989 0.16279 0.16632 0.17064 0.17553 0.17849 0.18362 0.18523 0.18739 0.19139 0.19340 0.19767 0.20221 0.20491 0.20663 0.20869 0.21300 0.21410 0.21775 0.21978 0.22219 0.22620 0.22811 0.22999 0.23385 0.23415 0.23736 0.24096 0.24428 0.24716 0.24955 0.25564 0.25926 0.26250 0.26775 0.27006 0.27138 0.27939 0.28263 0.28573 0.29118 0.29215 0.29391 0.30119 0.30418 0.30615 0.31202 0.31448 0.32081 0.32363 0.33346 0.33597 0.33804 0.34178 0.34567 0.35171 0.35578 0.36482 0.36794 0.37116 0.37525 0.37988 0.38435 0.38576 0.39018 0.39418 0.39721 0.39943 0.40400 0.40873 0.41266 0.41486 0.41751 0.41970 0.42210 0.42716 0.43081 0.43811 0.44155 0.44178 0.44784 0.44984 0.45521 0.46164 0.46573 0.47005 0.47272 0.47911 0.48156 0.49144 0.49640 0.49843 0.50443 0.52000 0.52165 0.52657 0.53295 0.53621 0.54220 0.54877 0.55063 0.55343 0.55757 0.55777 0.56541 0.56883 0.57118 0.57916 0.58285 0.58627 0.58745 0.59316 0.59891 0.60095 0.60528 0.60810 0.61197 0.61864 0.62152 0.62444 0.62593 0.63237 0.63473 0.63778 0.64019 0.64778 0.65384 0.66065 0.67111 0.67974 0.68430 0.68837 0.69714 0.69982 0.70327 0.71410 0.71626 0.72576 0.73388 0.74527 0.75008 0.75137 0.75671 0.76327 0.77174 0.78268 0.78537 0.79418 0.80267 0.80815 0.81240 0.82520 0.83415 0.83619 0.83771 0.85213 0.85413 0.87288 0.87987 0.88728 0.89526 0.91778 0.92176 0.93754 0.95056 0.96436 0.96714 0.97721 0.98482 0.99171 0.99687 1.00211 1.01009 1.01717 1.02491 1.02751 1.03227 1.04155 1.04881 1.05421 1.06958 1.07314 1.07992 1.08502 1.08948 1.09584 1.10505 1.10780 1.11085 1.11234 1.11796 1.12105 1.12587 1.13576 1.13771 1.14247 1.14852 1.14973 1.15273 1.15594 1.15978 1.16101 1.16532 1.16570 1.17889 1.18051 1.18921 1.19159 1.19417 1.19841 1.19901 1.20383 1.21256 1.21894 1.22395 1.23613 1.24439 1.24632 1.24684 1.24934 1.25561 1.26409 1.27335 1.27835 1.27981 1.28075 1.28507 1.28987 1.29678 1.30242 1.30401 1.31165 1.31933 1.32082 1.32247 1.32808 1.33042 1.33544 1.33643 1.34095 1.34916 1.35727 1.36555 1.37169 1.38339 1.39772 1.40049 1.41174 1.41777 1.42353 1.42870 1.43668 1.43937 1.44573 1.45584 1.46753 1.47270 1.47697 1.48669 1.50801 1.51174 1.52247 1.53007 1.53707 1.54365 1.56517 1.57423 1.57935 1.58879 1.59686 1.59937 1.61133 1.62487 1.62753 1.63880 1.64485 1.64663 1.65129 1.66769 1.66897 1.68081 1.68860 1.70122 1.72082 1.72844 1.74520 1.77666 1.78691 1.80005 1.81421 1.81673 1.83069 1.83930 1.84988 1.85772 1.87148 1.87687 1.90670 1.91207 1.92450 1.94194 1.95528 1.95677 1.96496 1.97602 1.98438 1.98864 2.00088 2.00933 2.02097 2.02571 2.05049 2.06209 2.06666 2.07106 2.08040 2.08187 2.08556 2.08883 2.10156 2.10617 2.11071 2.12933 2.13488 2.14197 2.15837 2.16087 2.16749 2.17738 2.18267 2.19027 2.19493 2.19596 2.21528 2.22043 2.22832 2.23735 2.24601 2.24851 2.25815 2.26978 2.27552 2.28774 2.29219 2.30068 2.32056 2.33387 2.34713 2.35866 2.36811 2.37958 2.38695 2.38967 2.40051 2.41024 2.41705 2.42989 2.44815 2.46543 2.48932 2.49640 2.50671 2.52712 2.53416 2.55098 2.56479 2.56771 2.59055 2.60470 2.62846 2.63457 2.64056 2.64893 2.65509 2.66299 2.68217 2.68446 2.70983 2.72581 2.75215 2.76968 2.77792 2.78926 2.79467 2.80449 2.81040 2.81475 2.82184 2.82780 2.84509 2.84798 2.85949 2.86829 2.87817 2.87997 2.88802 2.89706 2.90436 2.91921 2.91929 2.93376 2.93884 2.95173 2.95827 2.95879 2.97243 2.98674 3.00014 3.01494 3.02383 3.05995 3.06372 3.10014 3.10619 3.13561 3.14390 3.16164 3.16801 3.18451 3.18980 3.20456 3.21387 3.22431 3.23230 3.24184 3.24285 3.25351 3.25736 3.26168 3.27693 3.28628 3.30335 3.31563 3.33380 3.34672 3.36483 3.38234 3.38491 3.39622 3.41013 3.42344 3.43198 3.45613 3.46997 3.47386 3.49396 3.50480 3.51981 3.53437 3.53935 3.55582 3.55915 3.57141 3.59299 3.60260 3.60766 3.61635 3.61804 3.62288 3.62687 3.64104 3.64668 3.66119 3.67732 3.68902 3.70344 3.70773 3.72503 3.73934 3.75043 3.76377 3.76918 3.79628 3.80926 3.82231 3.84260 3.88390 3.91049 3.92060 3.93483 3.96082 4.02602 4.03847 4.05897 4.07186 4.07933 4.15918 4.17685 4.20326 4.22450 4.23863 4.24164 4.25221 4.27460 4.29132 4.29549 4.30143 4.30534 4.31418 4.33275 4.34047 4.35837 4.37382 4.39550 4.40719 4.43067 4.43604 4.44744 4.47757 4.49955 4.52990 4.54745 4.58445 4.59252 4.61087 4.63162 4.65843 4.68461 4.68903 4.70026 4.79469 4.82291 4.86009 4.90066 4.93914 4.95576 4.97652 5.01592 5.03174 5.03787 5.05489 5.07471 5.08637 5.12149 5.12344 5.13134 5.14380 5.14643 5.15904 5.15983 5.16619 5.19285 5.20909 5.21990 5.22804 5.23186 5.23913 5.25580 5.25831 5.27154 5.28479 5.29108 5.29699 5.31459 5.34731 5.35398 5.38274 5.39749 5.40286 5.41678 5.49066 5.49769 5.55176 5.62180 5.65827 5.69564 5.70019 5.80019 5.82820 5.84182 5.84875 5.86160 5.86849 5.88319 5.90610 5.93258 5.95551 5.98186 6.07695 6.18057 6.39989 6.46874 6.56277 6.68609 7.06738 7.07847 7.09483 7.10380 7.11652 7.12147 7.13808 7.15879 7.15923 7.17445 7.22607 7.23137 7.24487 7.25225 7.25664 7.29210 7.30177 7.34184 7.35503 7.36312 7.38946 7.39520 7.39594 7.40467 7.42400 7.43449 7.46139 7.47200 7.55435 7.57053 7.59292 7.59934 7.60922 7.62705 7.78075 7.82260 7.82329 7.83766 7.85379 7.85818 7.86546 7.87530 7.88541 7.89428 7.90579 7.91303 7.92984 7.95938 8.20218 8.22753 8.24210 8.24835 8.32824 8.34515 8.36058 8.40829 8.43227 8.47043 9.14096 9.33319 9.35414 9.96933 10.01689 10.09494 10.14883 14.34492 14.36348 14.37539 14.38939 14.45035 14.45891 14.50698 14.50957 14.65634 14.76186 17.92568 17.99134 18.25956 23.73834 23.86463 24.85248 24.88117 24.92605 24.93210 25.26565 25.35206 25.36305 25.38619 25.72888 25.78378 25.89631 26.02690 26.16394 26.28033 26.85653 27.00990 27.08996 27.26163 27.88586 28.09919 28.41875 28.57718 50.08963 50.17131 190.13394 215.97673 216.02400 216.10992 216.17494 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 Cl Cl Cl Cl S O O C C C C C C C C C C C C H H H H H H -0.436142 -0.226866 -0.224669 -0.315954 1.265784 -0.587786 -0.596743 -0.276434 0.777186 0.906093 -0.591855 -0.400760 -0.232810 0.314289 -0.491276 0.475572 -0.887523 -0.557162 1.026322 0.187094 0.175559 0.179178 0.173958 0.173242 0.171703 -0.00000 -0.5095 -4.8754 -0.6597 4.9462 -142.4104 -160.2317 -141.0862 -0.5442 -0.8343 -3.5907 5.4990 -12.3222 6.8232 -0.5442 -0.8343 -3.5907 -5.9863 -52.9019 -12.4784 24.7820 14.5836 36.9789 -8.0668 -19.3133 -0.1963 -9.9149 -8557.9458 -1864.0893 -1450.9393 -73.5055 -155.5054 3.6667 -18.3747 -19.7141 -20.1163 -1689.3548 -1585.6227 -560.3706 -10.7862 4.7349 14.3052 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-08-22T00:00:00.000 0 Single Point Tetradifon CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2850.6963902 RMSD=6.044e-09 Dipole=0.2184662,1.9318934,-0.082894 Quadrupole=4.0991638,-9.5232999,5.4241361,-0.5748933,0.6166634,1.3019101 PG=C01 [X(C12H6Cl4O2S1)] 0 0.2116145425 0.4835214158 2.4865780491 0 -4.2607262511 -0.2612992939 -1.8674419451 0 -4.5039555579 2.0045955161 0.4270488025 0 5.4677989564 1.7738473169 -1.0005558236 0 0.4899279319 -1.8927396767 0.1496101441 0 0.2444716006 -2.7065292546 -1.0527683119 0 0.6757845806 -2.5728089198 1.4390676003 0 -0.910122283 -0.74234663 0.275433969 0 1.9048968311 -0.8374456357 -0.1616844631 0 -1.0172777635 0.239170334 1.2673012319 0 -1.9135413628 -0.878823339 -0.6774709561 0 1.9270894634 -0.0830067513 -1.3338499807 0 2.9493641217 -0.8098398762 0.7564856906 0 -3.028352713 -0.0493157663 -0.6486879817 0 -2.1268914976 1.0729775337 1.2961397605 0 -3.132496109 0.9309637796 0.3436345769 0 3.026312921 0.7266041875 -1.5918190593 0 4.0552717942 -0.0075333097 0.4931606133 0 4.0752710781 0.751164574 -0.6736749666 0 -1.8244819972 -1.635670647 -1.4458113683 0 1.1053402773 -0.1184508614 -2.039321032 0 2.9039887849 -1.3999767724 1.6625228177 0 -2.2120248388 1.8354433396 2.0590496058 0 3.066243712 1.324902238 -2.4927904495 0 4.8828086619 0.0287007448 1.1897667156