Gaussian 16 GINC-HAMILTON35 APULGAR Optimization Phenthoate CONF214 octanol EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 84 84 544 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C12H17O4PS2)] C1[X(C12H17O4PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 303.2297609999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2124,1.1566,.9069;3.4439,1.7569,1.1721;2.1186,.8041,.1602;-.4886,-1.8425,-1.3081;1.9453,1.161,-1.3869;2.2979,-.7895,.0765;-.5954,-1.8772,.9283;-.8453,.2086,-.2584;-2.2843,.5527,.0386;-.6166,-1.2871,-.1203;-3.0556,1.1371,-.9609;-2.8572,.2964,1.2829;-4.3863,1.4534,-.7265;-4.1859,.6177,1.5153;-4.9542,1.1943,.5122;-.3193,-3.2703,-1.3905;-1.638,-4.0004,-1.3092;3.0551,1.0433,-2.2887;2.6711,-1.5345,1.2397;-.6095,.5291,-1.2717;-2.6148,1.3446,-1.9284;-2.2743,-.1527,2.0768;-4.977,1.9042,-1.5134;-4.6223,.4158,2.4849;-5.9914,1.4425,.6973;.1502,-3.4296,-2.3597;.3766,-3.6092,-.6217;-2.1163,-3.8865,-.3369;-2.3292,-3.6594,-2.0804;-1.462,-5.065,-1.4689;2.7867,1.5935,-3.1868;3.237,-.0001,-2.5448;3.9608,1.4778,-1.8631;2.6296,-2.5854,.9651;1.9885,-1.3555,2.0713;3.6857,-1.2831,1.5486; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6246076/Gau-1090353.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6246076/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Phenthoate/gaussian/octanol/CONF21 #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 Phenthoate CONF214 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 4 5 6 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 3 8 3 5 6 10 16 18 19 10 9 10 20 11 12 13 21 14 22 15 23 15 24 25 17 26 27 28 29 30 31 32 33 34 35 36 2.0774 1.8372 1.9205 1.5972 1.6059 1.3174 1.4402 1.4348 1.4309 1.2035 1.5091 1.5194 1.0887 1.3912 1.3936 1.3877 1.0832 1.3866 1.0825 1.3871 1.0823 1.3889 1.0823 1.0824 1.5095 1.0887 1.0909 1.0895 1.0903 1.0908 1.087 1.0897 1.0909 1.087 1.0907 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 1 1 1 2 2 5 10 3 3 1 1 1 9 9 10 8 8 11 4 4 7 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 4 4 4 17 17 26 16 16 16 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 1 3 3 3 3 3 3 4 5 6 8 8 8 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 8 2 5 6 5 6 6 16 18 19 9 10 20 10 20 20 11 12 12 7 8 8 13 21 21 14 22 22 15 23 23 15 24 24 14 25 25 17 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 102.2802 111.0793 102.167 106.8343 118.3198 116.2763 100.567 118.7487 120.4343 120.2268 107.8465 111.3275 108.2852 110.4957 108.8215 109.9848 118.886 121.719 119.3946 125.25 110.3496 124.3686 120.4001 119.7665 119.8333 120.0632 120.6499 119.2868 120.057 119.7005 120.2424 120.3439 119.5575 120.0985 119.7394 120.1476 120.1129 111.9432 104.2815 110.04 110.7287 111.6556 107.8712 112.3942 111.3754 108.8545 108.6728 107.6695 107.7007 106.6621 110.8169 111.3616 109.3708 109.013 109.5461 106.7374 111.7838 110.6786 109.1122 109.2789 109.1878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 8 8 8 3 3 3 1 2 6 1 2 5 16 16 10 10 10 3 3 3 3 3 3 1 1 10 10 20 20 1 1 9 9 20 20 8 8 12 12 8 8 11 11 9 9 21 21 9 9 22 22 11 11 23 23 12 12 24 24 4 4 4 26 26 26 27 27 27 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 3 3 3 8 8 8 5 5 5 6 6 6 10 10 16 16 16 18 18 18 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 2 5 6 9 10 20 18 18 18 19 19 19 7 8 17 26 27 31 32 33 34 35 36 11 12 11 12 11 12 4 7 4 7 4 7 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 25 28 29 30 28 29 30 28 29 30 177.6939 50.5945 -54.5488 -171.2344 67.3941 -53.6315 -179.7177 57.9972 -69.7439 -82.3339 42.3082 171.3796 0.5447 -177.4722 82.2814 -157.9625 -42.4998 -164.2664 76.7743 -45.4368 174.3076 55.0735 -66.8749 119.474 -60.7324 -118.6384 61.1552 2.2179 -177.9885 -134.0267 47.9353 106.1598 -71.8782 -14.0012 167.9608 179.3117 -0.5734 -0.4868 179.6282 -179.5222 0.5384 0.2703 -179.669 0.3521 -179.7626 -179.763 0.1224 0.0805 -179.9508 -179.9794 -0.0106 0.0022 179.8596 -179.8825 -0.0251 -0.2179 179.9246 179.8135 -0.044 -66.0089 56.2086 174.8076 178.0897 -59.6928 58.9061 57.8713 -179.9112 -61.3122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 563 A 544 A 862 563 2007.0367877327 36 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= 544 RedAO= T EigKep= 1.59D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.03D-07 NBFU= 543 Berny optimization. local minimum Step number 18 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00249 0.00442 0.00606 0.00641 0.01149 0.01285 0.01561 0.01797 0.01827 0.02182 0.02228 0.02242 0.02247 0.02252 0.02255 0.02258 0.02284 0.02602 0.03221 0.04418 0.05223 0.05404 0.05705 0.05932 0.06192 0.06441 0.08423 0.10205 0.10261 0.10715 0.10728 0.11655 0.12647 0.13421 0.13775 0.13941 0.15680 0.15767 0.15871 0.15981 0.16000 0.16000 0.16002 0.16007 0.16011 0.16024 0.16042 0.16054 0.16186 0.16492 0.18662 0.19140 0.20393 0.21819 0.22002 0.22026 0.22609 0.23101 0.23621 0.24879 0.25006 0.25118 0.25607 0.25843 0.27650 0.29157 0.30454 0.31386 0.33476 0.34508 0.34626 0.34718 0.34738 0.34785 0.34790 0.34844 0.34929 0.34961 0.35030 0.35107 0.35158 0.35619 0.35707 0.35714 0.35722 0.35815 0.36532 0.38481 0.40372 0.40956 0.43098 0.43359 0.43519 0.45990 0.47366 0.47629 0.49251 0.50462 0.51634 0.62189 1.04028 -4.33430825e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.99114 3.53674 3.68433 3.03945 3.05925 2.52167 2.76518 2.75076 2.74165 2.28761 2.86274 2.88654 2.05387 2.64299 2.64602 2.63358 2.04987 2.63252 2.04715 2.63548 2.04928 2.63702 2.04922 2.04935 2.86283 2.05878 2.06102 2.06368 2.06557 2.06736 2.05640 2.06165 2.06334 2.05631 2.06221 2.06222 1.75816 1.96594 1.77147 1.86503 2.06500 2.02859 1.73504 2.05410 2.11836 2.12801 1.88555 1.95336 1.86273 1.94511 1.91445 1.90069 2.07567 2.12279 2.08466 2.17936 1.91581 2.18748 2.10003 2.08756 2.09559 2.09607 2.09329 2.09382 2.09575 2.08952 2.09791 2.09918 2.08790 2.09610 2.09065 2.09645 2.09609 1.93474 1.80924 1.89396 1.95276 1.95936 1.90715 1.94062 1.93196 1.90613 1.90153 1.89103 1.89147 1.84138 1.91980 1.92512 1.92518 1.91982 1.93070 1.84427 1.92898 1.91995 1.91683 1.92325 1.92891 3.10362 0.87766 -0.93138 -2.97233 1.16308 -0.91470 -3.00441 1.11864 -1.09339 -1.39157 0.81985 3.05640 0.02938 -3.07833 1.44398 -2.74127 -0.71532 -3.07829 1.12870 -1.00569 3.05177 0.97903 -1.15577 1.88326 -1.24657 -2.24714 0.90621 -0.14089 3.01246 -2.34834 0.82734 1.82117 -1.28633 -0.29312 2.88256 -3.13747 0.00555 -0.00737 3.13564 3.13536 -0.01023 0.00559 -3.14000 0.00475 -3.13787 -3.13827 0.00230 -0.00120 3.14018 -3.13879 0.00259 -0.00029 3.14078 -3.14086 0.00022 -0.00148 3.14063 3.14033 -0.00074 -1.11374 1.00242 3.08354 -3.12392 -1.00775 1.07337 1.00758 3.12375 -1.07832 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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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2.06334 2.05631 2.06221 2.06223 1.75816 1.96593 1.77146 1.86506 2.06503 2.02857 1.73502 2.05409 2.11836 2.12800 1.88553 1.95339 1.86273 1.94510 1.91444 1.90069 2.07567 2.12279 2.08467 2.17935 1.91579 2.18750 2.10003 2.08755 2.09561 2.09607 2.09329 2.09382 2.09575 2.08953 2.09790 2.09918 2.08790 2.09611 2.09065 2.09643 2.09610 1.93475 1.80923 1.89397 1.95274 1.95936 1.90714 1.94061 1.93195 1.90614 1.90153 1.89104 1.89148 1.84139 1.91980 1.92515 1.92519 1.91980 1.93068 1.84427 1.92899 1.91995 1.91682 1.92325 1.92891 3.10367 0.87767 -0.93134 -2.97237 1.16305 -0.91475 -3.00422 1.11883 -1.09318 -1.39146 0.81997 3.05652 0.02950 -3.07818 1.44386 -2.74140 -0.71545 -3.07790 1.12908 -1.00530 3.05170 0.97896 -1.15585 1.88318 -1.24661 -2.24720 0.90620 -0.14095 3.01245 -2.34843 0.82726 1.82109 -1.28640 -0.29320 2.88250 -3.13744 0.00557 -0.00739 3.13562 3.13534 -0.01026 0.00561 -3.13998 0.00476 -3.13786 -3.13826 0.00230 -0.00120 3.14017 -3.13879 0.00258 -0.00029 3.14077 -3.14085 0.00021 -0.00148 3.14064 3.14033 -0.00073 -1.11375 1.00241 3.08353 -3.12392 -1.00776 1.07336 1.00760 3.12375 -1.07831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001042 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.509296e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 4 5 6 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 3 8 3 5 6 10 16 18 19 10 9 10 20 11 12 13 21 14 22 15 23 15 24 25 17 26 27 28 29 30 31 32 33 34 35 36 2.112 1.8716 1.9497 1.6084 1.6189 1.3344 1.4633 1.4556 1.4508 1.2106 1.5149 1.5275 1.0869 1.3986 1.4002 1.3936 1.0847 1.3931 1.0833 1.3946 1.0844 1.3955 1.0844 1.0845 1.5149 1.0895 1.0906 1.0921 1.0931 1.094 1.0882 1.091 1.0919 1.0882 1.0913 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 1 1 1 2 2 5 10 3 3 1 1 1 9 9 10 8 8 11 4 4 7 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 4 4 4 17 17 26 16 16 16 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 1 3 3 3 3 3 3 4 5 6 8 8 8 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 8 2 5 6 5 6 6 16 18 19 9 10 20 10 20 20 11 12 12 7 8 8 13 21 21 14 22 22 15 23 23 15 24 24 14 25 25 17 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 100.735 112.6398 101.4978 106.8586 118.3157 116.2294 99.4107 117.6912 121.3731 121.9259 108.0342 111.9192 106.7266 111.4465 109.6897 108.9017 118.9273 121.6271 119.4422 124.8679 109.7677 125.3332 120.3231 119.6083 120.0686 120.0962 119.9364 119.967 120.0778 119.7206 120.2016 120.2743 119.628 120.0977 119.7853 120.1175 120.0972 110.8526 103.6616 108.5157 111.8848 112.2632 109.2714 111.1894 110.6931 109.2135 108.9496 108.3479 108.3734 105.5031 109.9966 110.3011 110.3048 109.9975 110.621 105.6691 110.5224 110.0048 109.826 110.1944 110.5186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 8 8 8 3 3 3 1 2 6 1 2 5 16 16 10 10 10 3 3 3 3 3 3 1 1 10 10 20 20 1 1 9 9 20 20 8 8 12 12 8 8 11 11 9 9 21 21 9 9 22 22 11 11 23 23 12 12 24 24 4 4 4 26 26 26 27 27 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 3 3 3 8 8 8 5 5 5 6 6 6 10 10 16 16 16 18 18 18 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 2 5 6 9 10 20 18 18 18 19 19 19 7 8 17 26 27 31 32 33 34 35 36 11 12 11 12 11 12 4 7 4 7 4 7 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 25 28 29 30 28 29 30 28 29 177.8245 50.286 -53.3642 -170.3019 66.6396 -52.4083 -172.14 64.0936 -62.6465 -79.7313 46.9738 175.1186 1.6832 -176.3751 82.7337 -157.0632 -40.9851 -176.373 64.6695 -57.6216 174.8536 56.0945 -66.2208 107.9026 -71.4234 -128.7518 51.9222 -8.0725 172.6015 -134.5497 47.4032 104.3456 -73.7015 -16.7945 165.1584 -179.7635 0.3179 -0.4225 179.6589 179.6431 -0.5859 0.3204 -179.9086 0.2721 -179.7866 -179.8097 0.1316 -0.0686 179.9191 -179.8395 0.1482 -0.0168 179.9535 -179.9578 0.0125 -0.0846 179.9451 179.9278 -0.0425 -63.8127 57.4346 176.674 -178.9873 -57.74 61.4994 57.7302 178.9774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0408598374 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 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2124,1.1566,.9069;3.4439,1.7568,1.1721;2.1186,.8041,.1602;-.4886,-1.8425,-1.3081;1.9453,1.161,-1.3869;2.2979,-.7895,.0765;-.5953,-1.8772,.9283;-.8453,.2086,-.2584;-2.2843,.5527,.0386;-.6166,-1.2871,-.1203;-3.0556,1.1371,-.9609;-2.8572,.2964,1.2829;-4.3863,1.4534,-.7265;-4.1859,.6177,1.5153;-4.9542,1.1943,.5122;-.3193,-3.2703,-1.3905;-1.638,-4.0004,-1.3092;3.0551,1.0433,-2.2887;2.6711,-1.5345,1.2397;-.6095,.5291,-1.2717;-2.6148,1.3446,-1.9284;-2.2743,-.1527,2.0768;-4.977,1.9042,-1.5135;-4.6223,.4158,2.4849;-5.9914,1.4424,.6973;.1502,-3.4296,-2.3597;.3766,-3.6092,-.6217;-2.1163,-3.8865,-.3369;-2.3292,-3.6594,-2.0804;-1.462,-5.065,-1.4689;2.7867,1.5935,-3.1868;3.237,-.0001,-2.5448;3.9608,1.4778,-1.8631;2.6296,-2.5855,.9651;1.9885,-1.3555,2.0713;3.6857,-1.2831,1.5486; 0.000000 3.297501 0.000000 2.077355 1.920505 0.000000 3.793772 5.879798 3.994745 0.000000 2.874870 3.024815 1.597158 3.866740 0.000000 2.970966 2.999670 1.605914 3.284888 2.463859 0.000000 3.139581 5.438882 3.891619 2.239229 4.587603 3.206144 0.000000 1.837220 4.779217 3.051932 2.331577 3.157276 3.314827 2.412718 0.000000 2.711484 5.962177 4.411717 3.282581 4.504676 4.774905 3.090089 1.509098 0.000000 2.777457 5.236786 3.454405 1.317446 3.763109 2.963193 1.203470 1.519355 2.488262 0.000000 3.764203 6.868659 5.304727 3.948197 5.019148 5.783470 4.325300 2.498262 1.391231 3.540088 0.000000 3.209923 6.469105 5.126035 4.110727 5.562333 5.404572 3.156903 2.535899 1.393572 3.081653 2.404321 0.000000 4.889195 8.062862 6.597052 5.137405 6.372697 7.096056 5.310603 3.782505 2.411432 4.699813 1.387665 2.777507 0.000000 4.472760 7.722048 6.451160 5.262521 6.805168 6.788976 4.411475 3.804333 2.408506 4.363883 2.771097 1.386643 2.400918 0.000000 5.181797 8.442811 7.092268 5.698841 7.156215 7.531159 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5.270588 3.209294 5.910377 5.922933 7.013146 7.023590 7.511482 1.089459 2.170798 5.140337 4.722133 4.188429 5.790719 5.815050 7.669553 7.688116 8.468860 0.000000 5.050725 6.480489 4.830650 2.084290 5.074952 3.483921 2.470295 4.019035 4.979683 2.554280 5.979580 5.304206 7.061896 6.500400 7.291002 1.090644 2.176354 5.476147 3.534037 4.283386 6.117428 4.889085 7.904606 6.996397 8.267286 1.777849 0.000000 5.685426 8.099057 6.324883 2.754132 6.499999 5.384638 2.793081 4.224864 4.387815 2.963080 5.247863 4.307445 5.917668 5.103560 5.856321 2.164164 1.092055 7.212519 5.483980 4.694654 5.686060 4.043854 6.753153 5.444887 6.657513 3.078947 2.520684 0.000000 6.259576 8.608337 6.703281 2.697507 6.441984 5.848129 3.927437 4.527453 4.710561 3.536089 5.164478 5.047984 5.857811 5.755875 6.129298 2.158722 1.093050 6.947586 6.305594 4.598423 5.326763 5.123099 6.474984 6.311362 6.908328 2.507501 3.079705 1.778369 0.000000 6.920586 8.877703 7.107084 3.390812 7.105638 5.921241 4.066538 5.449711 5.862626 4.103969 6.592260 5.994639 7.344193 6.814036 7.446826 2.140727 1.093999 7.491322 6.018176 5.670775 6.820220 5.756643 8.069059 7.194967 8.235209 2.509132 2.517081 1.772447 1.773539 0.000000 4.877147 4.584991 3.540611 4.785021 2.037119 3.970127 6.160157 4.721329 5.949847 5.186864 6.059925 7.220447 7.388390 8.364107 8.441055 5.721369 7.029514 1.088199 5.372482 3.839736 5.288278 7.444663 7.724756 9.330513 9.453110 5.367902 5.997593 7.529769 7.025282 7.758721 0.000000 4.685634 4.106271 2.973228 4.112399 2.096484 2.713401 5.283718 4.561497 6.005909 4.531190 6.485716 7.089002 7.875291 8.377308 8.725111 4.740063 6.201779 1.090979 3.964489 3.953296 5.941381 7.065678 8.409740 9.234569 9.790943 4.387740 4.758725 6.716125 6.445449 6.793309 1.788397 0.000000 4.782696 3.285690 2.926937 5.482054 2.100938 3.468836 6.316491 5.222253 6.591790 5.595958 6.973080 7.696073 8.328930 8.940666 9.223771 6.327813 7.761488 1.091871 4.658284 4.619612 6.372177 7.716193 8.799899 9.811891 10.267768 6.101107 6.298644 8.149466 7.984067 8.439050 1.785783 1.794844 0.000000 4.498114 4.510872 3.552089 3.844654 4.468751 2.035121 3.212742 4.584228 5.882586 3.582135 7.061340 6.183993 8.280213 7.545942 8.494039 3.739290 4.959881 4.807986 1.088154 4.936194 7.161363 5.540051 9.192395 7.990044 9.534195 4.121878 2.838338 5.013319 5.827996 5.293079 5.732206 4.164643 5.188228 0.000000 3.305329 3.709833 2.932428 4.117308 4.289020 2.099011 2.724246 3.915855 5.052376 3.282896 6.332570 5.163982 7.462334 6.499988 7.536639 4.474946 5.506336 5.084680 1.091276 4.536829 6.590778 4.429474 8.433914 6.872639 8.551431 5.123002 3.736890 5.252516 6.305815 6.065146 6.024761 4.799932 5.391907 1.783385 0.000000 4.317631 3.165326 2.997820 5.044522 4.252252 2.092614 4.270451 5.079090 6.419627 4.551003 7.565072 6.763010 8.808503 8.129561 9.059238 5.300216 6.573634 4.594204 1.091282 5.398696 7.612343 6.132204 9.701424 8.583354 10.105007 5.638358 4.521780 6.557102 7.361285 7.015289 5.655503 4.219194 4.613012 1.787408 1.793494 0.000000 C12H17O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3738,-1.4254,-.6075;3.7381,-1.7509,-.6914;2.2569,-.6939,.0085;-.5753,2.0433,.7661;2.0636,-.6135,1.6032;2.2815,.8879,-.3353;-.6523,1.4929,-1.4212;-.7689,-.2423,.2855;-2.1841,-.7656,.1507;-.6468,1.1826,-.2511;-2.8103,-1.3194,1.2721;-2.8708,-.7201,-1.0687;-4.1099,-1.814,1.1797;-4.1691,-1.2173,-1.1583;-4.792,-1.7641,-.0357;-.5356,3.4709,.4473;-1.9316,4.0096,.2104;3.0658,.0064,2.4577;2.5435,1.3777,-1.6755;-.4732,-.2512,1.3313;-2.2787,-1.361,2.2168;-2.3929,-.2943,-1.9427;-4.5873,-2.2381,2.0562;-4.6943,-1.1771,-2.1061;-5.8031,-2.1495,-.1085;-.0715,3.9179,1.3258;.115,3.615,-.4161;-2.3926,3.5413,-.6617;-2.5659,3.8359,1.0835;-1.8762,5.0878,.0335;2.7099,-.1387,3.4758;3.1421,1.071,2.2315;4.032,-.4849,2.3263;2.4058,2.456,-1.6265;1.8361,.9462,-2.3857;3.5687,1.1417,-1.9655; 0.4024860 0.2048078 0.1667639 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= 556 556 556 556 556 MxSgAt= 36 MxSgA2= 36. 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= 544 RedAO= T EigKep= 1.69D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.68D-07 NBFU= 543 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= 556 556 556 556 556 MxSgAt= 36 MxSgA2= 36. 1 -9.57409618e-01 2.12276234e+00 1.43559377e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003447293 0.009066478 0.008329362 0.012461984 0.008115405 0.007884639 -0.005311985 0.001228974 -0.000349854 0.001039002 0.003518944 -0.012207302 -0.005291087 0.000861570 -0.001752389 -0.000050025 -0.003219594 -0.007621287 0.000850952 -0.008284654 0.011544509 -0.002512006 0.000429318 -0.005511761 0.001133167 -0.000560891 -0.000598704 -0.001333536 0.006919628 0.001211648 0.001259577 0.001241011 -0.004775053 0.001200906 -0.002236065 0.004657743 -0.002433232 0.002065047 -0.003726319 -0.001974960 -0.000862826 0.004278643 -0.004992486 0.001055360 0.001111772 0.003596202 -0.011302481 -0.002156852 -0.003453306 -0.002286315 0.000547760 0.008245184 -0.000519143 -0.009513537 0.003535686 -0.008978565 0.008878449 0.001676639 -0.001333710 0.000983617 0.000664454 0.000068908 -0.000974605 0.001265515 -0.000902075 -0.000438613 -0.000861823 0.000706768 -0.001125442 -0.000649485 -0.000253016 0.001409294 -0.001467884 0.000332935 0.000275604 0.000368208 0.001212089 -0.001320110 -0.000074613 0.002361280 0.002004978 0.000127897 0.001580859 0.001896737 -0.000660191 0.001650940 -0.001573077 0.000715257 -0.002334771 -0.000350684 -0.001462542 0.000921121 -0.000689511 -0.000979375 -0.002204726 0.000909258 0.000322410 0.001073687 0.001214812 -0.000776975 -0.000913693 -0.001480683 -0.002182287 0.001043322 -0.000331222 0.001452053 0.000738878 -0.000641821 0.012461984 0.003998833 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1906.56984144006 -1906.56984210188 -0.000000661817 -1906.56984210202 -0.000000000138 -1906.56984211130 -0.000000009283 -1906.56984211154 -0.000000000244 -1906.56984211167 -0.000000000123 -1906.56984211150 0.000000000170 -1906.56984211167 -0.000000000170 -1906.56984211 8 1.901723579730e+03 -8.489830626581e+03 2.687536882286e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246079115 LenY= 4245761583 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) PT100541.400S 2024-05-16T20:35:48.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.058531 -0.349293 -0.117542 0.107064 -0.068207 -0.100592 -0.248746 0.374940 0.970344 -0.919488 0.172314 -0.771130 -0.261171 -0.451675 -0.212025 -0.054098 -0.446197 -0.361243 -0.337713 0.303094 0.150089 0.173189 0.160734 0.161099 0.160606 0.176129 0.185687 0.163090 0.159404 0.165418 0.186098 0.188181 0.202013 0.186061 0.208338 0.203759 -0.00000 -88.87238 -88.81874 -77.19812 -19.18022 -19.16768 -19.16758 -19.12661 -10.32048 -10.23645 -10.22876 -10.22716 -10.22467 -10.20168 -10.18297 -10.18137 -10.18048 -10.18003 -10.17969 -10.16185 -7.95873 -7.90654 -6.68041 -5.92261 -5.91884 -5.91238 -5.87091 -5.86331 -5.86301 -4.84263 -4.84198 -4.84055 -1.12251 -1.08893 -1.04551 -1.03696 -0.87629 -0.82923 -0.78512 -0.77294 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2.44603 2.46388 2.46604 2.49155 2.49625 2.50442 2.51389 2.52011 2.53288 2.54206 2.57742 2.58955 2.59812 2.61226 2.62387 2.63752 2.64758 2.65125 2.66162 2.67086 2.69131 2.70319 2.70928 2.71462 2.72841 2.76026 2.76296 2.77624 2.78991 2.79172 2.80002 2.80610 2.81414 2.84056 2.84731 2.85193 2.87215 2.88158 2.88743 2.90368 2.90578 2.92346 2.92952 2.93833 2.94955 2.95806 2.97647 2.99490 3.01848 3.04089 3.05878 3.07257 3.08998 3.09361 3.11205 3.12697 3.16428 3.18916 3.20938 3.22967 3.27601 3.29742 3.34299 3.37965 3.39679 3.41045 3.42319 3.49768 3.54770 3.58524 3.62935 3.69137 3.69621 3.78640 3.79875 3.81033 3.81749 3.82086 3.82587 3.85605 3.98236 3.98898 4.00229 4.03154 4.03381 4.11662 4.13856 4.14933 4.18483 4.24348 4.30559 4.84468 5.04868 5.08155 5.10614 5.10933 5.12205 5.22592 5.25374 5.39348 5.45503 5.49623 5.62956 5.89142 7.15123 7.96218 8.02014 13.93745 13.95786 14.03388 17.35197 17.35831 17.37840 17.47448 17.49327 17.54122 23.60159 23.81861 23.85013 23.87611 23.91473 23.93682 23.95190 23.96013 23.99101 24.06974 24.09466 24.18836 49.89340 49.90306 49.92636 50.01882 163.27833 189.15891 189.22445 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.054125 -0.340688 -0.169838 0.087205 -0.071370 -0.120228 -0.236937 0.695304 1.077471 -1.115000 0.192494 -0.943522 -0.316525 -0.505045 -0.199780 -0.055186 -0.444243 -0.336657 -0.295131 0.303032 0.155519 0.169546 0.162858 0.163155 0.162692 0.179067 0.187802 0.164075 0.160279 0.166582 0.185333 0.191785 0.201067 0.187562 0.207101 0.204347 -0.00000 -1.13506687e+00 2.23872750e+00 1.45093694e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8851 5.6903 3.6879 7.3691 -130.1089 -130.6177 -127.1014 17.2101 5.0383 -1.8849 -0.8329 -1.3417 2.1746 17.2101 5.0383 -1.8849 -73.7863 115.9407 33.4112 -19.0375 20.8182 23.0524 18.3528 5.7428 14.7236 -6.9678 -5570.6505 -2399.6497 -996.3732 344.0691 149.4460 -2.7430 5.6997 71.0352 -19.9463 -1395.6669 -998.0069 -613.1506 -54.3456 -28.8678 60.1443 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1906.5698421 7.502E-9 4.98E-6 1.5865281,-2.2945786,0.7080504,-11.1939329,-6.7646869,-2.5500865 C01 [X(C12H17O4P1S2)] -0.9555286 -1.8796434 -1.9898245 0.000005702 -0.000000065 -0.000002736 0.000004736 0.000004843 0.000007268 -0.000013541 0.000001579 0.000015563 0.000008102 -0.000005525 -0.000013733 -0.000001536 0.000001196 -0.000020056 0.000009216 -0.000004218 -0.000002080 0.000002101 -0.000000870 -0.000004925 0.000008051 -0.000005261 0.000000346 -0.000007482 -0.000004690 0.000000931 -0.000007190 0.000004979 0.000016588 -0.000006063 0.000001049 -0.000003651 0.000006453 -0.000000084 -0.000002773 0.000004336 -0.000002707 -0.000003490 -0.000006809 0.000000152 -0.000002034 0.000000170 -0.000007124 0.000004820 0.000001598 0.000007011 0.000001449 -0.000001938 -0.000004184 -0.000000968 -0.000009298 0.000003750 0.000010903 -0.000006446 0.000002959 -0.000000910 -0.000000728 0.000001369 0.000001264 0.000000427 0.000000292 0.000002640 -0.000000686 -0.000002091 -0.000000346 -0.000002232 -0.000002464 0.000000300 -0.000000734 -0.000003560 -0.000001188 -0.000001406 -0.000002848 -0.000001717 0.000000741 0.000001512 -0.000000670 0.000002707 0.000000456 -0.000001018 0.000002472 -0.000000788 -0.000002171 0.000002962 0.000000494 -0.000001425 0.000003275 0.000000681 -0.000001898 0.000000736 0.000004121 0.000001350 0.000000786 0.000002322 0.000001009 0.000001350 0.000002681 0.000000716 0.000000738 0.000001813 0.000000614 -0.000000476 0.000001482 0.000001254 -0.000000092 0.000001737 0.000000774 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2146,1.2351,.954;3.5348,1.8507,1.1247;2.1424,.8758,.1697;-.4389,-1.828,-1.2843;1.9189,1.1973,-1.3903;2.3231,-.7308,.0856;-.514,-1.8795,.9707;-.8337,.2224,-.22;-2.288,.5529,.0458;-.5659,-1.2746,-.0767;-2.9901,1.3177,-.8913;-2.9377,.1237,1.2096;-4.3277,1.643,-.6737;-4.2742,.4523,1.4251;-4.9725,1.2111,.485;-.2581,-3.2785,-1.352;-1.5915,-3.9926,-1.2668;2.9537,.9225,-2.3765;2.6622,-1.5267,1.2502;-.5655,.5333,-1.2263;-2.4878,1.6563,-1.7911;-2.401,-.4678,1.9415;-4.8637,2.2336,-1.4085;-4.7702,.1148,2.3284;-6.0131,1.4644,.6553;.2243,-3.4329,-2.3165;.4238,-3.5801,-.556;-2.073,-3.8158,-.3027;-2.2602,-3.6585,-2.0642;-1.4312,-5.0689,-1.3794;2.5613,1.294,-3.3211;3.1347,-.1516,-2.438;3.8726,1.4532,-2.1194;2.6248,-2.5626,.9193;1.935,-1.3666,2.048;3.6676,-1.2769,1.5933; Gaussian 16 GINC-HAMILTON35 APULGAR Optimization Phenthoate CONF214 octanol EM64L-G16RevC.01 102 C1[X(C12H17O4PS2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2146,1.2351,.954;3.5348,1.8507,1.1247;2.1424,.8758,.1697;-.4389,-1.828,-1.2843;1.9189,1.1973,-1.3903;2.3231,-.7308,.0856;-.514,-1.8795,.9707;-.8337,.2224,-.22;-2.288,.5529,.0458;-.5659,-1.2746,-.0767;-2.9901,1.3177,-.8913;-2.9377,.1237,1.2096;-4.3277,1.643,-.6737;-4.2742,.4523,1.4251;-4.9725,1.2111,.485;-.2581,-3.2785,-1.352;-1.5915,-3.9926,-1.2668;2.9537,.9225,-2.3765;2.6622,-1.5267,1.2502;-.5655,.5333,-1.2263;-2.4878,1.6563,-1.7911;-2.401,-.4678,1.9415;-4.8637,2.2336,-1.4085;-4.7702,.1148,2.3284;-6.0131,1.4644,.6553;.2243,-3.4329,-2.3165;.4238,-3.5801,-.556;-2.073,-3.8158,-.3027;-2.2602,-3.6585,-2.0642;-1.4312,-5.0689,-1.3794;2.5613,1.294,-3.3211;3.1347,-.1516,-2.438;3.8726,1.4532,-2.1194;2.6248,-2.5627,.9193;1.935,-1.3666,2.048;3.6676,-1.2769,1.5933; Optimization Phenthoate CONF214 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new2/Phenthoate/gaussian/octanol/CONF214/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 4 5 6 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 3 8 3 5 6 10 16 18 19 10 9 10 20 11 12 13 21 14 22 15 23 15 24 25 17 26 27 28 29 30 31 32 33 34 35 36 2.112 1.8716 1.9497 1.6084 1.6189 1.3344 1.4633 1.4556 1.4508 1.2106 1.5149 1.5275 1.0869 1.3986 1.4002 1.3936 1.0847 1.3931 1.0833 1.3946 1.0844 1.3955 1.0844 1.0845 1.5149 1.0895 1.0906 1.0921 1.0931 1.094 1.0882 1.091 1.0919 1.0882 1.0913 1.0913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 1 1 1 2 2 5 10 3 3 1 1 1 9 9 10 8 8 11 4 4 7 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 4 4 4 17 17 26 16 16 16 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 1 3 3 3 3 3 3 4 5 6 8 8 8 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 8 2 5 6 5 6 6 16 18 19 9 10 20 10 20 20 11 12 12 7 8 8 13 21 21 14 22 22 15 23 23 15 24 24 14 25 25 17 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 100.735 112.6398 101.4978 106.8586 118.3157 116.2294 99.4107 117.6912 121.3731 121.9259 108.0342 111.9192 106.7266 111.4465 109.6897 108.9017 118.9273 121.6271 119.4422 124.8679 109.7677 125.3332 120.3231 119.6083 120.0686 120.0962 119.9364 119.967 120.0778 119.7206 120.2016 120.2743 119.628 120.0977 119.7853 120.1175 120.0972 110.8526 103.6616 108.5157 111.8848 112.2632 109.2714 111.1894 110.6931 109.2135 108.9496 108.3479 108.3734 105.5031 109.9966 110.3011 110.3048 109.9975 110.621 105.6691 110.5224 110.0048 109.826 110.1944 110.5186 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 8 8 8 3 3 3 1 2 6 1 2 5 16 16 10 10 10 3 3 3 3 3 3 1 1 10 10 20 20 1 1 9 9 20 20 8 8 12 12 8 8 11 11 9 9 21 21 9 9 22 22 11 11 23 23 12 12 24 24 4 4 4 26 26 26 27 27 27 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 3 3 3 8 8 8 5 5 5 6 6 6 10 10 16 16 16 18 18 18 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 2 5 6 9 10 20 18 18 18 19 19 19 7 8 17 26 27 31 32 33 34 35 36 11 12 11 12 11 12 4 7 4 7 4 7 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 25 28 29 30 28 29 30 28 29 30 177.8245 50.286 -53.3642 -170.3019 66.6396 -52.4083 -172.14 64.0936 -62.6465 -79.7313 46.9738 175.1186 1.6832 -176.3751 82.7337 -157.0632 -40.9851 -176.373 64.6695 -57.6216 174.8536 56.0945 -66.2208 107.9026 -71.4234 -128.7518 51.9222 -8.0725 172.6015 -134.5497 47.4032 104.3456 -73.7015 -16.7945 165.1584 -179.7635 0.3179 -0.4225 179.6589 179.6431 -0.5859 0.3204 -179.9086 0.2721 -179.7866 -179.8097 0.1316 -0.0686 179.9191 -179.8395 0.1482 -0.0168 179.9535 -179.9578 0.0125 -0.0846 179.9451 179.9278 -0.0425 -63.8127 57.4346 176.674 -178.9873 -57.74 61.4994 57.7302 178.9774 -61.7832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00138 0.00148 0.00184 0.00250 0.00317 0.00446 0.00550 0.00655 0.01584 0.01716 0.01737 0.01766 0.01817 0.02089 0.02357 0.02374 0.02498 0.02683 0.02870 0.02884 0.04326 0.04458 0.04513 0.04542 0.05055 0.06014 0.06175 0.07518 0.08245 0.08347 0.08351 0.08390 0.09446 0.09672 0.10534 0.10812 0.10841 0.11499 0.11978 0.12200 0.12282 0.12330 0.12388 0.12707 0.12726 0.13132 0.13856 0.13947 0.14882 0.15696 0.16005 0.16476 0.17062 0.18397 0.18715 0.18740 0.18763 0.18850 0.19037 0.19347 0.19396 0.20362 0.21652 0.21762 0.22772 0.23436 0.23859 0.26525 0.28846 0.29333 0.29445 0.30907 0.31699 0.32033 0.33444 0.33576 0.33770 0.33787 0.33797 0.34234 0.34311 0.34321 0.34631 0.34902 0.35027 0.35190 0.35375 0.35452 0.35595 0.35678 0.35758 0.36239 0.36416 0.37466 0.41049 0.41731 0.42100 0.46177 0.46201 0.46778 0.50276 0.83059 Angle between quadratic step and forces= 73.20 degrees. 1 2 0.00047748 0.00000014 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.99114 3.53674 3.68433 3.03945 3.05925 2.52167 2.76518 2.75076 2.74165 2.28761 2.86274 2.88654 2.05387 2.64299 2.64602 2.63358 2.04987 2.63252 2.04715 2.63548 2.04928 2.63702 2.04922 2.04935 2.86283 2.05878 2.06102 2.06368 2.06557 2.06736 2.05640 2.06165 2.06334 2.05631 2.06221 2.06222 1.75816 1.96594 1.77147 1.86503 2.06500 2.02859 1.73504 2.05410 2.11836 2.12801 1.88555 1.95336 1.86273 1.94511 1.91445 1.90069 2.07567 2.12279 2.08466 2.17936 1.91581 2.18748 2.10003 2.08756 2.09559 2.09607 2.09329 2.09382 2.09575 2.08952 2.09791 2.09918 2.08790 2.09610 2.09065 2.09645 2.09609 1.93474 1.80924 1.89396 1.95276 1.95936 1.90715 1.94062 1.93196 1.90613 1.90153 1.89103 1.89147 1.84138 1.91980 1.92512 1.92518 1.91982 1.93070 1.84427 1.92898 1.91995 1.91683 1.92325 1.92891 3.10362 0.87766 -0.93138 -2.97233 1.16308 -0.91470 -3.00441 1.11864 -1.09339 -1.39157 0.81985 3.05640 0.02938 -3.07833 1.44398 -2.74127 -0.71532 -3.07829 1.12870 -1.00569 3.05177 0.97903 -1.15577 1.88326 -1.24657 -2.24714 0.90621 -0.14089 3.01246 -2.34834 0.82734 1.82117 -1.28633 -0.29312 2.88256 -3.13747 0.00555 -0.00737 3.13564 3.13536 -0.01023 0.00559 -3.14000 0.00475 -3.13787 -3.13827 0.00230 -0.00120 3.14018 -3.13879 0.00259 -0.00029 3.14078 -3.14086 0.00022 -0.00148 3.14063 3.14033 -0.00074 -1.11374 1.00242 3.08354 -3.12392 -1.00775 1.07337 1.00758 3.12375 -1.07832 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00002 0.00003 0.00005 0.00002 0.00004 -0.00002 -0.00004 -0.00000 -0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00004 0.00002 -0.00004 -0.00002 -0.00003 -0.00001 -0.00007 0.00002 0.00005 -0.00001 -0.00006 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00005 0.00001 -0.00004 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00011 -0.00014 -0.00013 -0.00007 -0.00003 -0.00007 0.00037 0.00036 0.00040 0.00051 0.00052 0.00051 0.00021 0.00021 -0.00033 -0.00036 -0.00037 0.00076 0.00075 0.00075 -0.00025 -0.00025 -0.00025 0.00012 0.00011 0.00015 0.00015 0.00012 0.00011 -0.00012 -0.00011 -0.00014 -0.00013 -0.00009 -0.00008 -0.00005 -0.00008 -0.00004 -0.00007 0.00004 0.00002 0.00003 0.00001 0.00002 0.00001 0.00005 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00007 -0.00007 -0.00008 -0.00006 -0.00006 -0.00007 -0.00004 -0.00004 -0.00004 -0.00007 -0.00002 0.00003 0.00005 0.00002 0.00004 -0.00002 -0.00004 -0.00000 -0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00004 0.00002 -0.00004 -0.00002 -0.00003 -0.00001 -0.00007 0.00002 0.00005 -0.00001 -0.00006 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00005 0.00001 -0.00004 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00011 -0.00014 -0.00013 -0.00007 -0.00003 -0.00007 0.00037 0.00036 0.00040 0.00051 0.00052 0.00051 0.00021 0.00021 -0.00033 -0.00036 -0.00037 0.00076 0.00075 0.00075 -0.00025 -0.00025 -0.00025 0.00012 0.00011 0.00015 0.00015 0.00012 0.00011 -0.00012 -0.00011 -0.00014 -0.00013 -0.00009 -0.00008 -0.00005 -0.00008 -0.00004 -0.00007 0.00004 0.00002 0.00003 0.00001 0.00002 0.00001 0.00005 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00007 -0.00007 -0.00008 -0.00006 -0.00006 -0.00007 -0.00004 -0.00004 -0.00004 3.99107 3.53672 3.68436 3.03950 3.05927 2.52171 2.76515 2.75072 2.74165 2.28760 2.86276 2.88652 2.05386 2.64300 2.64600 2.63357 2.04987 2.63253 2.04715 2.63549 2.04928 2.63701 2.04922 2.04935 2.86284 2.05878 2.06102 2.06368 2.06557 2.06736 2.05640 2.06165 2.06335 2.05631 2.06221 2.06223 1.75814 1.96594 1.77147 1.86507 2.06502 2.02855 1.73503 2.05407 2.11835 2.12793 1.88558 1.95341 1.86272 1.94504 1.91444 1.90070 2.07569 2.12277 2.08467 2.17935 1.91578 2.18751 2.10002 2.08755 2.09561 2.09607 2.09329 2.09382 2.09576 2.08953 2.09790 2.09917 2.08790 2.09611 2.09065 2.09643 2.09610 1.93477 1.80923 1.89396 1.95273 1.95937 1.90714 1.94063 1.93194 1.90613 1.90153 1.89103 1.89148 1.84140 1.91978 1.92517 1.92519 1.91978 1.93068 1.84429 1.92898 1.91993 1.91682 1.92326 1.92892 3.10351 0.87752 -0.93151 -2.97240 1.16305 -0.91476 -3.00404 1.11900 -1.09298 -1.39106 0.82037 3.05691 0.02958 -3.07811 1.44364 -2.74163 -0.71569 -3.07753 1.12945 -1.00493 3.05152 0.97878 -1.15602 1.88338 -1.24646 -2.24699 0.90636 -0.14077 3.01258 -2.34845 0.82723 1.82104 -1.28646 -0.29321 2.88247 -3.13751 0.00547 -0.00741 3.13557 3.13540 -0.01021 0.00562 -3.13999 0.00477 -3.13786 -3.13822 0.00234 -0.00119 3.14018 -3.13877 0.00260 -0.00028 3.14078 -3.14084 0.00022 -0.00150 3.14063 3.14032 -0.00074 -1.11381 1.00235 3.08347 -3.12398 -1.00781 1.07330 1.00754 3.12371 -1.07836 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.002387 0.000477 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.006927e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 563 A 544 A 544 862 563 84 84 1994.0417955889 36 36 36 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 -0.0414315163 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.381115 0.000000 2.112020 1.949662 0.000000 3.849613 5.926732 4.010941 0.000000 2.898593 3.059904 1.608406 3.837072 0.000000 3.010745 3.035114 1.618888 3.272474 2.461559 0.000000 3.198704 5.507382 3.910208 2.256780 4.578226 3.186269 0.000000 1.871564 4.852148 3.071795 2.343632 3.145953 3.311677 2.436690 0.000000 2.748299 6.062450 4.443874 3.295003 4.491753 4.786611 3.149365 1.514897 0.000000 2.823181 5.294084 3.467026 1.334409 3.743102 2.944285 1.210552 1.527491 2.514017 0.000000 3.698945 6.850044 5.259655 4.069257 4.935822 5.777645 4.451928 2.510121 1.398611 3.641493 0.000000 3.352222 6.699476 5.239675 4.033912 5.612355 5.446958 3.153364 2.545614 1.400212 3.038897 2.417011 0.000000 4.842366 8.068260 6.569808 5.248169 6.303366 7.102440 5.445680 3.798975 2.422082 4.797878 1.393633 2.790551 0.000000 4.580830 7.938923 6.551948 5.220138 6.843695 6.835064 4.447691 3.820497 2.420226 4.357577 2.786288 1.393069 2.413669 0.000000 5.208352 8.555314 7.129810 5.737617 7.142063 7.560205 5.446579 4.313306 2.798721 5.090396 2.415659 2.418260 1.394637 1.395451 0.000000 5.090532 6.843164 5.033509 1.463268 4.977348 3.901325 2.723505 3.724065 4.555618 2.395113 5.366664 5.031546 6.421994 6.144857 6.764325 0.000000 5.960103 8.132792 6.301336 2.452424 6.266884 5.271862 3.260730 4.408649 4.782238 3.139340 5.504266 4.988859 6.292731 5.848078 6.448149 1.514942 0.000000 4.323492 3.668425 2.672755 4.501997 1.455639 3.032008 5.574944 4.414189 5.786155 4.743908 6.139315 6.943080 7.512475 8.180197 8.431878 5.386469 6.785934 0.000000 3.702171 3.490596 2.685102 4.016366 3.865923 1.450819 3.207976 4.176355 5.502694 3.499310 6.680240 5.838154 7.912472 7.215270 8.146778 4.285860 5.523553 4.386016 0.000000 2.419686 4.906666 3.065778 2.365359 2.576871 3.415113 3.263511 1.086860 2.141415 2.142452 2.570300 3.424679 3.961180 4.559695 4.775969 3.826176 4.640891 3.722805 4.560130 0.000000 3.875112 6.694202 5.088572 4.073790 4.448719 5.689103 4.901549 2.694638 2.152191 3.901744 1.084746 3.399330 2.152617 3.871030 3.398911 5.432943 5.743619 5.521929 6.775304 2.296907 0.000000 3.273628 6.424737 5.058394 4.013183 5.703989 5.082423 2.548711 2.757687 2.155942 2.844549 3.399937 1.083307 3.873854 2.149839 3.398897 4.831023 4.834505 7.017922 5.218752 3.795543 4.295557 0.000000 5.689278 8.780622 7.308930 6.007593 6.861392 7.916474 6.441823 4.658206 3.402086 5.705452 2.148654 3.874972 1.084430 3.398505 2.154668 7.183140 7.035149 7.985506 8.823164 4.625919 2.474762 4.958277 0.000000 5.290831 8.569522 7.281753 5.965450 7.729532 7.487381 4.892404 4.690671 3.400545 5.038949 3.870681 2.147134 3.397654 1.084399 2.154274 6.739336 6.316689 9.080087 7.687525 5.521861 4.955420 2.470277 4.296774 0.000000 6.239129 9.567303 8.191176 6.758284 8.195942 8.639252 6.443682 5.397747 3.883187 6.140859 3.398820 3.400481 2.153808 2.154325 1.084467 7.722982 7.281817 9.481018 9.195779 5.838173 4.295274 4.293615 2.484311 2.483077 0.000000 5.699716 7.121640 5.331547 2.020177 5.016852 4.180511 3.709981 4.344648 5.270588 3.209294 5.910377 5.922933 7.013146 7.023590 7.511482 1.089459 2.170798 5.140337 4.722133 4.188429 5.790719 5.815050 7.669553 7.688116 8.468860 0.000000 5.050725 6.480489 4.830650 2.084290 5.074952 3.483921 2.470295 4.019035 4.979683 2.554280 5.979580 5.304206 7.061896 6.500400 7.291002 1.090644 2.176354 5.476147 3.534037 4.283386 6.117428 4.889085 7.904606 6.996397 8.267286 1.777849 0.000000 5.685426 8.099057 6.324883 2.754132 6.499999 5.384638 2.793081 4.224864 4.387815 2.963080 5.247863 4.307445 5.917668 5.103560 5.856321 2.164164 1.092055 7.212519 5.483980 4.694654 5.686060 4.043854 6.753153 5.444887 6.657513 3.078947 2.520684 0.000000 6.259576 8.608337 6.703281 2.697507 6.441984 5.848129 3.927437 4.527453 4.710561 3.536089 5.164478 5.047984 5.857811 5.755875 6.129298 2.158722 1.093050 6.947586 6.305594 4.598423 5.326763 5.123099 6.474984 6.311362 6.908328 2.507501 3.079705 1.778369 0.000000 6.920586 8.877703 7.107084 3.390812 7.105638 5.921241 4.066538 5.449711 5.862626 4.103969 6.592260 5.994639 7.344193 6.814036 7.446826 2.140727 1.093999 7.491322 6.018176 5.670775 6.820220 5.756643 8.069059 7.194967 8.235209 2.509132 2.517081 1.772447 1.773539 0.000000 4.877147 4.584991 3.540611 4.785021 2.037119 3.970127 6.160157 4.721329 5.949847 5.186864 6.059925 7.220447 7.388390 8.364107 8.441055 5.721369 7.029514 1.088199 5.372482 3.839736 5.288278 7.444663 7.724756 9.330513 9.453110 5.367902 5.997593 7.529769 7.025282 7.758721 0.000000 4.685634 4.106271 2.973228 4.112399 2.096484 2.713401 5.283718 4.561497 6.005909 4.531190 6.485716 7.089002 7.875291 8.377308 8.725111 4.740063 6.201779 1.090979 3.964489 3.953296 5.941381 7.065678 8.409740 9.234569 9.790943 4.387740 4.758725 6.716125 6.445449 6.793309 1.788397 0.000000 4.782696 3.285690 2.926937 5.482054 2.100938 3.468836 6.316491 5.222253 6.591790 5.595958 6.973080 7.696073 8.328930 8.940666 9.223771 6.327813 7.761488 1.091871 4.658284 4.619612 6.372177 7.716193 8.799899 9.811891 10.267768 6.101107 6.298644 8.149466 7.984067 8.439050 1.785783 1.794844 0.000000 4.498114 4.510872 3.552089 3.844654 4.468751 2.035121 3.212742 4.584228 5.882586 3.582135 7.061340 6.183993 8.280213 7.545942 8.494039 3.739290 4.959881 4.807986 1.088154 4.936194 7.161363 5.540051 9.192395 7.990044 9.534195 4.121878 2.838338 5.013319 5.827996 5.293079 5.732206 4.164643 5.188228 0.000000 3.305329 3.709833 2.932428 4.117308 4.289020 2.099011 2.724246 3.915855 5.052376 3.282896 6.332570 5.163982 7.462334 6.499988 7.536639 4.474946 5.506336 5.084680 1.091276 4.536829 6.590778 4.429474 8.433914 6.872639 8.551431 5.123002 3.736890 5.252516 6.305815 6.065146 6.024761 4.799932 5.391907 1.783385 0.000000 4.317631 3.165326 2.997820 5.044522 4.252252 2.092614 4.270451 5.079090 6.419627 4.551003 7.565072 6.763010 8.808503 8.129561 9.059238 5.300216 6.573634 4.594204 1.091282 5.398696 7.612343 6.132204 9.701424 8.583354 10.105007 5.638358 4.521780 6.557102 7.361285 7.015289 5.655503 4.219194 4.613012 1.787408 1.793494 0.000000 C12H17O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3738,-1.4254,-.6075;3.7381,-1.7509,-.6914;2.2569,-.6939,.0085;-.5753,2.0433,.7661;2.0636,-.6135,1.6032;2.2815,.8879,-.3353;-.6523,1.4929,-1.4212;-.7689,-.2423,.2855;-2.1841,-.7656,.1507;-.6468,1.1826,-.2511;-2.8103,-1.3194,1.2721;-2.8708,-.7201,-1.0687;-4.1099,-1.814,1.1797;-4.1691,-1.2173,-1.1583;-4.792,-1.7641,-.0357;-.5356,3.4709,.4473;-1.9316,4.0096,.2104;3.0658,.0064,2.4577;2.5435,1.3777,-1.6755;-.4732,-.2512,1.3313;-2.2787,-1.361,2.2168;-2.3929,-.2943,-1.9427;-4.5873,-2.2381,2.0562;-4.6943,-1.1771,-2.1061;-5.8031,-2.1495,-.1085;-.0715,3.9179,1.3258;.115,3.615,-.4161;-2.3926,3.5413,-.6617;-2.5659,3.8359,1.0835;-1.8762,5.0878,.0335;2.7099,-.1387,3.4758;3.1421,1.071,2.2315;4.032,-.4849,2.3263;2.4058,2.456,-1.6265;1.8361,.9462,-2.3857;3.5687,1.1417,-1.9655; 0.4024860 0.2048078 0.1667639 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= 544 RedAO= T EigKep= 1.69D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.68D-07 NBFU= 543 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= 556 556 556 556 556 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1906.56984211160 -1906.56984211 1 1.901723580060e+03 -8.489830629958e+03 2.687536885334e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246079115 LenY= 4245761583 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11107 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.86D-14 1.00D-09 XBig12= 2.86D+02 6.60D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.86D-14 1.00D-09 XBig12= 4.63D+01 1.04D+00. 108 vectors produced by pass 2 Test12= 3.86D-14 1.00D-09 XBig12= 3.57D-01 4.81D-02. 108 vectors produced by pass 3 Test12= 3.86D-14 1.00D-09 XBig12= 1.94D-03 3.77D-03. 108 vectors produced by pass 4 Test12= 3.86D-14 1.00D-09 XBig12= 1.31D-05 4.59D-04. 96 vectors produced by pass 5 Test12= 3.86D-14 1.00D-09 XBig12= 3.26D-08 1.16D-05. 36 vectors produced by pass 6 Test12= 3.86D-14 1.00D-09 XBig12= 4.86D-11 7.53D-07. 3 vectors produced by pass 7 Test12= 3.86D-14 1.00D-09 XBig12= 7.30D-14 3.65D-08. 1 vectors produced by pass 8 Test12= 3.86D-14 1.00D-09 XBig12= 1.16D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 676 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.845 9.887 261.840 -5.348 -2.294 278.190 386.476 5.846 286.149 -9.139 1.063 329.916 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT50526.500S 2024-05-16T21:11:38.000 -88.87238 -88.81874 -77.19812 -19.18022 -19.16768 -19.16758 -19.12661 -10.32048 -10.23645 -10.22876 -10.22716 -10.22467 -10.20168 -10.18297 -10.18137 -10.18048 -10.18003 -10.17969 -10.16185 -7.95873 -7.90654 -6.68041 -5.92261 -5.91884 -5.91238 -5.87091 -5.86331 -5.86301 -4.84263 -4.84198 -4.84055 -1.12251 -1.08893 -1.04551 -1.03696 -0.87629 -0.82923 -0.78512 -0.77294 -0.75569 -0.73839 -0.71126 -0.70564 -0.69375 -0.65030 -0.61755 -0.59951 -0.57517 -0.56076 -0.53152 -0.52428 -0.51757 -0.50566 -0.49295 -0.48610 -0.47501 -0.47080 -0.46104 -0.46003 -0.44799 -0.44777 -0.43662 -0.43037 -0.42475 -0.41146 -0.40268 -0.38805 -0.38117 -0.37853 -0.36712 -0.35778 -0.35647 -0.35325 -0.34991 -0.34508 -0.32966 -0.32062 -0.31430 -0.30132 -0.27817 -0.26774 -0.26489 -0.25281 -0.25227 -0.04864 -0.02846 -0.01915 -0.00327 0.00269 0.00753 0.00959 0.01378 0.01721 0.02470 0.02955 0.03166 0.03464 0.03579 0.04366 0.04549 0.05104 0.05159 0.05642 0.05861 0.05967 0.06924 0.07306 0.07546 0.07705 0.07935 0.08562 0.08680 0.08971 0.09268 0.09808 0.10288 0.10572 0.10741 0.11359 0.11431 0.11812 0.12116 0.12478 0.12673 0.12912 0.13262 0.13449 0.13961 0.14390 0.15055 0.15526 0.15720 0.16196 0.16312 0.16815 0.16914 0.17126 0.17645 0.17927 0.18075 0.18251 0.18766 0.19106 0.19330 0.19944 0.20366 0.20475 0.20851 0.21025 0.21451 0.21592 0.21862 0.22176 0.22358 0.22517 0.23224 0.23303 0.23688 0.24056 0.24493 0.24820 0.25296 0.25556 0.25600 0.25737 0.26520 0.26823 0.27115 0.27765 0.28364 0.28429 0.29265 0.29407 0.29763 0.30105 0.30838 0.31220 0.31531 0.31647 0.32308 0.32487 0.32902 0.33357 0.33822 0.34500 0.35436 0.35633 0.35873 0.36372 0.36536 0.37299 0.37340 0.38329 0.38787 0.39221 0.40072 0.40379 0.40945 0.41007 0.42173 0.43080 0.43350 0.44004 0.44979 0.45393 0.47530 0.48423 0.49087 0.49820 0.51022 0.51936 0.52584 0.53350 0.53532 0.53956 0.54196 0.54864 0.55488 0.55634 0.56241 0.56975 0.57524 0.58215 0.58681 0.58994 0.59679 0.60052 0.61283 0.62545 0.63345 0.63975 0.64495 0.64941 0.65316 0.66127 0.66622 0.67726 0.68046 0.68747 0.69124 0.69495 0.69922 0.70346 0.70370 0.71012 0.71434 0.72641 0.72927 0.73646 0.73852 0.73943 0.75267 0.75693 0.76585 0.76833 0.77690 0.77968 0.79377 0.80209 0.82194 0.82641 0.82976 0.83379 0.84071 0.85110 0.85399 0.86223 0.87247 0.88415 0.88565 0.89243 0.89567 0.90936 0.93019 0.93738 0.94506 0.95547 0.96180 0.97931 0.98452 0.99439 1.00629 1.00818 1.02174 1.02981 1.04126 1.04830 1.06596 1.06708 1.08168 1.08230 1.09214 1.10065 1.11570 1.12717 1.13677 1.14282 1.15705 1.17257 1.19187 1.19580 1.20372 1.21227 1.23925 1.25313 1.26673 1.27084 1.27907 1.29948 1.31669 1.32675 1.34405 1.35289 1.36567 1.38863 1.40062 1.41375 1.42541 1.45767 1.46505 1.47465 1.48057 1.48906 1.50280 1.51350 1.52510 1.53473 1.53989 1.54995 1.55589 1.55821 1.56852 1.56976 1.57415 1.58500 1.58953 1.59694 1.60025 1.61227 1.62217 1.63132 1.63667 1.64787 1.65509 1.65933 1.66395 1.67166 1.67619 1.68246 1.69642 1.70477 1.71969 1.72678 1.73795 1.74979 1.75219 1.76194 1.76579 1.76983 1.77821 1.78894 1.79089 1.80102 1.82269 1.83231 1.84439 1.84946 1.86003 1.86808 1.88310 1.88631 1.90021 1.92472 1.93634 1.94369 1.94634 1.95226 1.96254 1.97795 1.98580 1.99689 2.00765 2.01551 2.03042 2.04279 2.04951 2.06179 2.08762 2.09708 2.11336 2.12880 2.14288 2.15758 2.16789 2.16939 2.19069 2.19165 2.21415 2.25513 2.26902 2.30227 2.33653 2.36069 2.36479 2.38301 2.40415 2.41460 2.42111 2.44603 2.46388 2.46604 2.49155 2.49625 2.50442 2.51389 2.52011 2.53288 2.54206 2.57742 2.58955 2.59812 2.61226 2.62387 2.63752 2.64758 2.65125 2.66162 2.67086 2.69131 2.70319 2.70928 2.71462 2.72841 2.76026 2.76296 2.77624 2.78991 2.79172 2.80002 2.80610 2.81414 2.84056 2.84731 2.85193 2.87215 2.88158 2.88743 2.90368 2.90578 2.92346 2.92952 2.93833 2.94955 2.95806 2.97647 2.99490 3.01848 3.04089 3.05878 3.07257 3.08998 3.09361 3.11205 3.12697 3.16428 3.18916 3.20938 3.22967 3.27601 3.29742 3.34299 3.37965 3.39679 3.41045 3.42319 3.49768 3.54770 3.58524 3.62935 3.69137 3.69621 3.78640 3.79875 3.81033 3.81749 3.82086 3.82587 3.85605 3.98236 3.98898 4.00229 4.03154 4.03381 4.11662 4.13856 4.14933 4.18483 4.24348 4.30559 4.84468 5.04868 5.08155 5.10614 5.10933 5.12205 5.22592 5.25374 5.39348 5.45503 5.49623 5.62956 5.89142 7.15123 7.96218 8.02014 13.93745 13.95786 14.03388 17.35197 17.35831 17.37840 17.47448 17.49327 17.54122 23.60159 23.81861 23.85013 23.87611 23.91473 23.93682 23.95190 23.96013 23.99101 24.06974 24.09466 24.18836 49.89340 49.90306 49.92636 50.01882 163.27833 189.15891 189.22445 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.054125 -0.340688 -0.169838 0.087205 -0.071370 -0.120228 -0.236938 0.695304 1.077472 -1.115000 0.192494 -0.943522 -0.316525 -0.505045 -0.199780 -0.055186 -0.444243 -0.336657 -0.295131 0.303032 0.155519 0.169546 0.162858 0.163155 0.162692 0.179067 0.187802 0.164075 0.160279 0.166582 0.185333 0.191785 0.201067 0.187562 0.207101 0.204347 -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 S S P O O O O C C C C C C C C C C C C -0.054125 -0.340688 -0.169838 0.087205 -0.071370 -0.120228 -0.236938 0.998336 1.077472 -1.115000 0.348014 -0.773976 -0.153667 -0.341890 -0.037088 0.311683 0.046693 0.241528 0.303879 0.00000 -1.13506652e+00 2.23872761e+00 1.45093702e+00 3.65845341e+02 9.88722165e+00 2.61839879e+02 -5.34810520e+00 -2.29439566e+00 2.78190335e+02 -5.0353 -0.0015 -0.0013 0.0013 3.2780 7.6400 16.7735 32.8112 35.8504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8415 32.5698 35.8020 45.0893 54.4922 64.2042 67.0142 84.5202 104.8557 115.0430 117.8804 136.9781 144.2154 158.2526 168.6680 186.5959 201.5555 226.0119 247.4172 287.0875 302.1051 320.4935 341.4305 354.8107 376.6236 414.7711 416.2280 462.0173 499.5642 510.1490 570.5723 623.2965 629.8750 701.3565 711.1256 740.6279 744.6058 761.7602 776.9708 800.2220 820.5282 860.8052 865.6581 878.4334 937.9540 962.2592 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oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Phenthoate/gaussian/octanol/CON #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 Phenthoate CONF214 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 563 A 544 A 544 862 563 84 84 1994.0417955889 36 36 36 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 -0.0414315163 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.381115 0.000000 2.112020 1.949662 0.000000 3.849613 5.926732 4.010941 0.000000 2.898593 3.059904 1.608406 3.837072 0.000000 3.010745 3.035114 1.618888 3.272474 2.461559 0.000000 3.198704 5.507382 3.910208 2.256780 4.578226 3.186269 0.000000 1.871564 4.852148 3.071795 2.343632 3.145953 3.311677 2.436690 0.000000 2.748299 6.062450 4.443874 3.295003 4.491753 4.786611 3.149365 1.514897 0.000000 2.823181 5.294084 3.467026 1.334409 3.743102 2.944285 1.210552 1.527491 2.514017 0.000000 3.698945 6.850044 5.259655 4.069257 4.935822 5.777645 4.451928 2.510121 1.398611 3.641493 0.000000 3.352222 6.699476 5.239675 4.033912 5.612355 5.446958 3.153364 2.545614 1.400212 3.038897 2.417011 0.000000 4.842366 8.068260 6.569808 5.248169 6.303366 7.102440 5.445680 3.798975 2.422082 4.797878 1.393633 2.790551 0.000000 4.580830 7.938923 6.551948 5.220138 6.843695 6.835064 4.447691 3.820497 2.420226 4.357577 2.786288 1.393069 2.413669 0.000000 5.208352 8.555314 7.129810 5.737617 7.142063 7.560205 5.446579 4.313306 2.798721 5.090396 2.415659 2.418260 1.394637 1.395451 0.000000 5.090532 6.843164 5.033509 1.463268 4.977348 3.901325 2.723505 3.724065 4.555618 2.395113 5.366664 5.031546 6.421994 6.144857 6.764325 0.000000 5.960103 8.132792 6.301336 2.452424 6.266884 5.271862 3.260730 4.408649 4.782238 3.139340 5.504266 4.988859 6.292731 5.848078 6.448149 1.514942 0.000000 4.323492 3.668425 2.672755 4.501997 1.455639 3.032008 5.574944 4.414189 5.786155 4.743908 6.139315 6.943080 7.512475 8.180197 8.431878 5.386469 6.785934 0.000000 3.702171 3.490596 2.685102 4.016366 3.865923 1.450819 3.207976 4.176355 5.502694 3.499310 6.680240 5.838154 7.912472 7.215270 8.146778 4.285860 5.523553 4.386016 0.000000 2.419686 4.906666 3.065778 2.365359 2.576871 3.415113 3.263511 1.086860 2.141415 2.142452 2.570300 3.424679 3.961180 4.559695 4.775969 3.826176 4.640891 3.722805 4.560130 0.000000 3.875112 6.694202 5.088572 4.073790 4.448719 5.689103 4.901549 2.694638 2.152191 3.901744 1.084746 3.399330 2.152617 3.871030 3.398911 5.432943 5.743619 5.521929 6.775304 2.296907 0.000000 3.273628 6.424737 5.058394 4.013183 5.703989 5.082423 2.548711 2.757687 2.155942 2.844549 3.399937 1.083307 3.873854 2.149839 3.398897 4.831023 4.834505 7.017922 5.218752 3.795543 4.295557 0.000000 5.689278 8.780622 7.308930 6.007593 6.861392 7.916474 6.441823 4.658206 3.402086 5.705452 2.148654 3.874972 1.084430 3.398505 2.154668 7.183140 7.035149 7.985506 8.823164 4.625919 2.474762 4.958277 0.000000 5.290831 8.569522 7.281753 5.965450 7.729532 7.487381 4.892404 4.690671 3.400545 5.038949 3.870681 2.147134 3.397654 1.084399 2.154274 6.739336 6.316689 9.080087 7.687525 5.521861 4.955420 2.470277 4.296774 0.000000 6.239129 9.567303 8.191176 6.758284 8.195942 8.639252 6.443682 5.397747 3.883187 6.140859 3.398820 3.400481 2.153808 2.154325 1.084467 7.722982 7.281817 9.481018 9.195779 5.838173 4.295274 4.293615 2.484311 2.483077 0.000000 5.699716 7.121640 5.331547 2.020177 5.016852 4.180511 3.709981 4.344648 5.270588 3.209294 5.910377 5.922933 7.013146 7.023590 7.511482 1.089459 2.170798 5.140337 4.722133 4.188429 5.790719 5.815050 7.669553 7.688116 8.468860 0.000000 5.050725 6.480489 4.830650 2.084290 5.074952 3.483921 2.470295 4.019035 4.979683 2.554280 5.979580 5.304206 7.061896 6.500400 7.291002 1.090644 2.176354 5.476147 3.534037 4.283386 6.117428 4.889085 7.904606 6.996397 8.267286 1.777849 0.000000 5.685426 8.099057 6.324883 2.754132 6.499999 5.384638 2.793081 4.224864 4.387815 2.963080 5.247863 4.307445 5.917668 5.103560 5.856321 2.164164 1.092055 7.212519 5.483980 4.694654 5.686060 4.043854 6.753153 5.444887 6.657513 3.078947 2.520684 0.000000 6.259576 8.608337 6.703281 2.697507 6.441984 5.848129 3.927437 4.527453 4.710561 3.536089 5.164478 5.047984 5.857811 5.755875 6.129298 2.158722 1.093050 6.947586 6.305594 4.598423 5.326763 5.123099 6.474984 6.311362 6.908328 2.507501 3.079705 1.778369 0.000000 6.920586 8.877703 7.107084 3.390812 7.105638 5.921241 4.066538 5.449711 5.862626 4.103969 6.592260 5.994639 7.344193 6.814036 7.446826 2.140727 1.093999 7.491322 6.018176 5.670775 6.820220 5.756643 8.069059 7.194967 8.235209 2.509132 2.517081 1.772447 1.773539 0.000000 4.877147 4.584991 3.540611 4.785021 2.037119 3.970127 6.160157 4.721329 5.949847 5.186864 6.059925 7.220447 7.388390 8.364107 8.441055 5.721369 7.029514 1.088199 5.372482 3.839736 5.288278 7.444663 7.724756 9.330513 9.453110 5.367902 5.997593 7.529769 7.025282 7.758721 0.000000 4.685634 4.106271 2.973228 4.112399 2.096484 2.713401 5.283718 4.561497 6.005909 4.531190 6.485716 7.089002 7.875291 8.377308 8.725111 4.740063 6.201779 1.090979 3.964489 3.953296 5.941381 7.065678 8.409740 9.234569 9.790943 4.387740 4.758725 6.716125 6.445449 6.793309 1.788397 0.000000 4.782696 3.285690 2.926937 5.482054 2.100938 3.468836 6.316491 5.222253 6.591790 5.595958 6.973080 7.696073 8.328930 8.940666 9.223771 6.327813 7.761488 1.091871 4.658284 4.619612 6.372177 7.716193 8.799899 9.811891 10.267768 6.101107 6.298644 8.149466 7.984067 8.439050 1.785783 1.794844 0.000000 4.498114 4.510872 3.552089 3.844654 4.468751 2.035121 3.212742 4.584228 5.882586 3.582135 7.061340 6.183993 8.280213 7.545942 8.494039 3.739290 4.959881 4.807986 1.088154 4.936194 7.161363 5.540051 9.192395 7.990044 9.534195 4.121878 2.838338 5.013319 5.827996 5.293079 5.732206 4.164643 5.188228 0.000000 3.305329 3.709833 2.932428 4.117308 4.289020 2.099011 2.724246 3.915855 5.052376 3.282896 6.332570 5.163982 7.462334 6.499988 7.536639 4.474946 5.506336 5.084680 1.091276 4.536829 6.590778 4.429474 8.433914 6.872639 8.551431 5.123002 3.736890 5.252516 6.305815 6.065146 6.024761 4.799932 5.391907 1.783385 0.000000 4.317631 3.165326 2.997820 5.044522 4.252252 2.092614 4.270451 5.079090 6.419627 4.551003 7.565072 6.763010 8.808503 8.129561 9.059238 5.300216 6.573634 4.594204 1.091282 5.398696 7.612343 6.132204 9.701424 8.583354 10.105007 5.638358 4.521780 6.557102 7.361285 7.015289 5.655503 4.219194 4.613012 1.787408 1.793494 0.000000 C12H17O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3738,-1.4254,-.6075;3.7381,-1.7509,-.6914;2.2569,-.6939,.0085;-.5753,2.0433,.7661;2.0636,-.6135,1.6032;2.2815,.8879,-.3353;-.6523,1.4929,-1.4212;-.7689,-.2423,.2855;-2.1841,-.7656,.1507;-.6468,1.1826,-.2511;-2.8103,-1.3194,1.2721;-2.8708,-.7201,-1.0687;-4.1099,-1.814,1.1797;-4.1691,-1.2173,-1.1583;-4.792,-1.7641,-.0357;-.5356,3.4709,.4473;-1.9316,4.0096,.2104;3.0658,.0064,2.4577;2.5435,1.3777,-1.6755;-.4732,-.2512,1.3313;-2.2787,-1.361,2.2168;-2.3929,-.2943,-1.9427;-4.5873,-2.2381,2.0562;-4.6943,-1.1771,-2.1061;-5.8031,-2.1495,-.1085;-.0715,3.9179,1.3258;.115,3.615,-.4161;-2.3926,3.5413,-.6617;-2.5659,3.8359,1.0835;-1.8762,5.0878,.0335;2.7099,-.1387,3.4758;3.1421,1.071,2.2315;4.032,-.4849,2.3263;2.4058,2.456,-1.6265;1.8361,.9462,-2.3857;3.5687,1.1417,-1.9655; 0.4024860 0.2048078 0.1667639 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= 544 RedAO= T EigKep= 1.69D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.68D-07 NBFU= 543 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= 556 556 556 556 556 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1906.56984211171 -1906.56984211164 0.000000000075 -1906.56984211 2 1.901723579872e+03 -8.489830630230e+03 2.687536885793e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246079115 LenY= 4245761583 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. PT880S 2024-05-16T21:12:18.000 -88.87238 -88.81874 -77.19812 -19.18022 -19.16768 -19.16758 -19.12661 -10.32048 -10.23645 -10.22876 -10.22716 -10.22467 -10.20168 -10.18297 -10.18137 -10.18048 -10.18003 -10.17969 -10.16185 -7.95873 -7.90654 -6.68041 -5.92261 -5.91884 -5.91238 -5.87091 -5.86331 -5.86301 -4.84263 -4.84198 -4.84055 -1.12251 -1.08893 -1.04551 -1.03696 -0.87629 -0.82923 -0.78512 -0.77294 -0.75569 -0.73839 -0.71126 -0.70564 -0.69375 -0.65030 -0.61755 -0.59951 -0.57517 -0.56076 -0.53152 -0.52428 -0.51757 -0.50566 -0.49295 -0.48610 -0.47501 -0.47080 -0.46104 -0.46003 -0.44799 -0.44777 -0.43662 -0.43037 -0.42475 -0.41146 -0.40268 -0.38805 -0.38117 -0.37853 -0.36712 -0.35778 -0.35647 -0.35325 -0.34991 -0.34508 -0.32966 -0.32062 -0.31430 -0.30132 -0.27817 -0.26774 -0.26489 -0.25281 -0.25227 -0.04864 -0.02846 -0.01915 -0.00327 0.00269 0.00753 0.00959 0.01378 0.01721 0.02470 0.02955 0.03166 0.03464 0.03579 0.04366 0.04549 0.05104 0.05159 0.05642 0.05861 0.05967 0.06924 0.07306 0.07546 0.07705 0.07935 0.08562 0.08680 0.08971 0.09268 0.09808 0.10288 0.10572 0.10741 0.11359 0.11431 0.11812 0.12116 0.12478 0.12673 0.12912 0.13262 0.13449 0.13961 0.14390 0.15055 0.15526 0.15720 0.16196 0.16312 0.16815 0.16914 0.17126 0.17645 0.17927 0.18075 0.18251 0.18766 0.19106 0.19330 0.19944 0.20366 0.20475 0.20851 0.21025 0.21451 0.21592 0.21862 0.22176 0.22358 0.22517 0.23224 0.23303 0.23688 0.24056 0.24493 0.24820 0.25296 0.25556 0.25600 0.25737 0.26520 0.26823 0.27115 0.27765 0.28364 0.28429 0.29265 0.29407 0.29763 0.30105 0.30838 0.31220 0.31531 0.31647 0.32308 0.32487 0.32902 0.33357 0.33822 0.34500 0.35436 0.35633 0.35873 0.36372 0.36536 0.37299 0.37340 0.38329 0.38787 0.39221 0.40072 0.40379 0.40945 0.41007 0.42173 0.43080 0.43350 0.44004 0.44979 0.45393 0.47530 0.48423 0.49087 0.49820 0.51022 0.51936 0.52584 0.53350 0.53532 0.53956 0.54196 0.54864 0.55488 0.55634 0.56241 0.56975 0.57524 0.58215 0.58681 0.58994 0.59679 0.60052 0.61283 0.62545 0.63345 0.63975 0.64495 0.64941 0.65316 0.66127 0.66622 0.67726 0.68046 0.68747 0.69124 0.69495 0.69922 0.70346 0.70370 0.71012 0.71434 0.72641 0.72927 0.73646 0.73852 0.73943 0.75267 0.75693 0.76585 0.76833 0.77690 0.77968 0.79377 0.80209 0.82194 0.82641 0.82976 0.83379 0.84071 0.85110 0.85399 0.86223 0.87247 0.88415 0.88565 0.89243 0.89567 0.90936 0.93019 0.93738 0.94506 0.95547 0.96180 0.97931 0.98452 0.99439 1.00629 1.00818 1.02174 1.02981 1.04126 1.04830 1.06596 1.06708 1.08168 1.08230 1.09214 1.10065 1.11570 1.12717 1.13677 1.14282 1.15705 1.17257 1.19187 1.19580 1.20372 1.21227 1.23925 1.25313 1.26673 1.27084 1.27907 1.29948 1.31669 1.32675 1.34405 1.35289 1.36567 1.38863 1.40062 1.41375 1.42541 1.45767 1.46505 1.47465 1.48057 1.48906 1.50280 1.51350 1.52510 1.53473 1.53989 1.54995 1.55589 1.55821 1.56852 1.56976 1.57415 1.58500 1.58953 1.59694 1.60025 1.61227 1.62217 1.63132 1.63667 1.64787 1.65509 1.65933 1.66395 1.67166 1.67619 1.68246 1.69642 1.70477 1.71969 1.72678 1.73795 1.74979 1.75219 1.76194 1.76579 1.76983 1.77821 1.78894 1.79089 1.80102 1.82269 1.83231 1.84439 1.84946 1.86003 1.86808 1.88310 1.88631 1.90021 1.92472 1.93634 1.94369 1.94634 1.95226 1.96254 1.97795 1.98580 1.99689 2.00765 2.01551 2.03042 2.04279 2.04951 2.06179 2.08762 2.09708 2.11336 2.12880 2.14288 2.15758 2.16789 2.16939 2.19069 2.19165 2.21415 2.25513 2.26902 2.30227 2.33653 2.36069 2.36479 2.38301 2.40415 2.41460 2.42111 2.44603 2.46388 2.46604 2.49155 2.49625 2.50442 2.51389 2.52011 2.53288 2.54206 2.57742 2.58955 2.59812 2.61226 2.62387 2.63752 2.64758 2.65125 2.66162 2.67086 2.69131 2.70319 2.70928 2.71462 2.72841 2.76026 2.76296 2.77624 2.78991 2.79172 2.80002 2.80610 2.81414 2.84056 2.84731 2.85193 2.87215 2.88158 2.88743 2.90368 2.90578 2.92346 2.92952 2.93833 2.94955 2.95806 2.97647 2.99490 3.01848 3.04089 3.05878 3.07257 3.08998 3.09361 3.11205 3.12697 3.16428 3.18916 3.20938 3.22967 3.27601 3.29742 3.34299 3.37965 3.39679 3.41045 3.42319 3.49768 3.54770 3.58524 3.62935 3.69137 3.69621 3.78640 3.79875 3.81033 3.81749 3.82086 3.82587 3.85605 3.98236 3.98898 4.00229 4.03154 4.03381 4.11662 4.13856 4.14933 4.18483 4.24348 4.30559 4.84468 5.04868 5.08155 5.10614 5.10933 5.12205 5.22592 5.25374 5.39348 5.45503 5.49623 5.62956 5.89142 7.15123 7.96218 8.02014 13.93745 13.95786 14.03388 17.35197 17.35831 17.37840 17.47448 17.49327 17.54122 23.60159 23.81861 23.85013 23.87611 23.91473 23.93682 23.95190 23.96013 23.99101 24.06974 24.09466 24.18836 49.89340 49.90306 49.92636 50.01882 163.27833 189.15891 189.22445 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.054125 -0.340688 -0.169838 0.087205 -0.071370 -0.120228 -0.236937 0.695304 1.077471 -1.115000 0.192494 -0.943522 -0.316525 -0.505045 -0.199780 -0.055186 -0.444243 -0.336657 -0.295131 0.303032 0.155519 0.169546 0.162858 0.163155 0.162692 0.179067 0.187802 0.164075 0.160279 0.166582 0.185333 0.191785 0.201067 0.187562 0.207101 0.204347 -0.00000 -2.8851 5.6903 3.6879 7.3691 -130.1089 -130.6177 -127.1014 17.2101 5.0383 -1.8849 -0.8329 -1.3417 2.1746 17.2101 5.0383 -1.8849 -73.7863 115.9407 33.4112 -19.0375 20.8182 23.0524 18.3528 5.7428 14.7236 -6.9678 -5570.6506 -2399.6497 -996.3732 344.0691 149.4460 -2.7430 5.6997 71.0352 -19.9463 -1395.6669 -998.0069 -613.1507 -54.3456 -28.8678 60.1443 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Phenthoate CONF214 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1906.5698421 RMSD=6.082e-09 Dipole=-0.9555286,-1.8796434,-1.9898246 Quadrupole=1.5865266,-2.2945781,0.7080515,-11.1939319,-6.7646867,-2.5500863 PG=C01 [X(C12H17O4P1S2)] 0 0.2146290992 1.2350949062 0.9540079111 0 3.5348481466 1.8506936695 1.1246683225 0 2.1424321453 0.875787584 0.1697234935 0 -0.4388599586 -1.8279951355 -1.2842836897 0 1.9189466516 1.1973366723 -1.3902864365 0 2.3231338281 -0.7307827715 0.0856075781 0 -0.5140354889 -1.8794643309 0.9706562927 0 -0.8336569121 0.2223684932 -0.219973718 0 -2.2879643048 0.5528965415 0.0458344292 0 -0.5659314429 -1.2746356445 -0.0766858136 0 -2.9901081505 1.3177191738 -0.8912642285 0 -2.9376544629 0.123706482 1.2095746081 0 -4.3276839311 1.6429639291 -0.6737336292 0 -4.2741592285 0.4522507069 1.4251079339 0 -4.9725082778 1.2110668689 0.4850065538 0 -0.2581179952 -3.2784778966 -1.3520025929 0 -1.5914547232 -3.9926206342 -1.2667755772 0 2.9537212477 0.9225389548 -2.3764974775 0 2.6622072632 -1.5267294909 1.2502418603 0 -0.5654803651 0.5332608838 -1.2262991549 0 -2.487838446 1.6563365922 -1.7911180866 0 -2.4010219584 -0.4678232239 1.9414707613 0 -4.8637211879 2.2335753356 -1.4084651214 0 -4.7702282529 0.1147688849 2.3284029492 0 -6.0131242263 1.4644257716 0.6552897655 0 0.2243417554 -3.4329122428 -2.3165245066 0 0.4237799256 -3.5800725712 -0.5560371743 0 -2.0730441972 -3.8157681066 -0.3027329358 0 -2.2602088317 -3.6585488441 -2.0642234584 0 -1.4312254488 -5.0689475304 -1.3793850945 0 2.5613094386 1.2940176371 -3.3210569905 0 3.1347145174 -0.1515646001 -2.437959386 0 3.8726370544 1.4532493886 -2.1193563701 0 2.6248066057 -2.5626497095 0.9192584185 0 1.9350052365 -1.3665772695 2.0479956231 0 3.6675907308 -1.2769306626 1.5933176665 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H17O4PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2146,1.2351,.954;3.5348,1.8507,1.1247;2.1424,.8758,.1697;-.4389,-1.828,-1.2843;1.9189,1.1973,-1.3903;2.3231,-.7308,.0856;-.514,-1.8795,.9707;-.8337,.2224,-.22;-2.288,.5529,.0458;-.5659,-1.2746,-.0767;-2.9901,1.3177,-.8913;-2.9377,.1237,1.2096;-4.3277,1.643,-.6737;-4.2742,.4523,1.4251;-4.9725,1.2111,.485;-.2581,-3.2785,-1.352;-1.5915,-3.9926,-1.2668;2.9537,.9225,-2.3765;2.6622,-1.5267,1.2502;-.5655,.5333,-1.2263;-2.4878,1.6563,-1.7911;-2.401,-.4678,1.9415;-4.8637,2.2336,-1.4085;-4.7702,.1148,2.3284;-6.0131,1.4644,.6553;.2243,-3.4329,-2.3165;.4238,-3.5801,-.556;-2.073,-3.8158,-.3027;-2.2602,-3.6585,-2.0642;-1.4312,-5.0689,-1.3794;2.5613,1.294,-3.3211;3.1347,-.1516,-2.438;3.8726,1.4532,-2.1194;2.6248,-2.5627,.9193;1.935,-1.3666,2.048;3.6676,-1.2769,1.5933; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Phenthoate/gaussian/octanol/CON #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 Phenthoate CONF214 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 563 A 544 A 544 862 563 84 84 1994.0417955889 36 36 36 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 -0.0414315163 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.381115 0.000000 2.112020 1.949662 0.000000 3.849613 5.926732 4.010941 0.000000 2.898593 3.059904 1.608406 3.837072 0.000000 3.010745 3.035114 1.618888 3.272474 2.461559 0.000000 3.198704 5.507382 3.910208 2.256780 4.578226 3.186269 0.000000 1.871564 4.852148 3.071795 2.343632 3.145953 3.311677 2.436690 0.000000 2.748299 6.062450 4.443874 3.295003 4.491753 4.786611 3.149365 1.514897 0.000000 2.823181 5.294084 3.467026 1.334409 3.743102 2.944285 1.210552 1.527491 2.514017 0.000000 3.698945 6.850044 5.259655 4.069257 4.935822 5.777645 4.451928 2.510121 1.398611 3.641493 0.000000 3.352222 6.699476 5.239675 4.033912 5.612355 5.446958 3.153364 2.545614 1.400212 3.038897 2.417011 0.000000 4.842366 8.068260 6.569808 5.248169 6.303366 7.102440 5.445680 3.798975 2.422082 4.797878 1.393633 2.790551 0.000000 4.580830 7.938923 6.551948 5.220138 6.843695 6.835064 4.447691 3.820497 2.420226 4.357577 2.786288 1.393069 2.413669 0.000000 5.208352 8.555314 7.129810 5.737617 7.142063 7.560205 5.446579 4.313306 2.798721 5.090396 2.415659 2.418260 1.394637 1.395451 0.000000 5.090532 6.843164 5.033509 1.463268 4.977348 3.901325 2.723505 3.724065 4.555618 2.395113 5.366664 5.031546 6.421994 6.144857 6.764325 0.000000 5.960103 8.132792 6.301336 2.452424 6.266884 5.271862 3.260730 4.408649 4.782238 3.139340 5.504266 4.988859 6.292731 5.848078 6.448149 1.514942 0.000000 4.323492 3.668425 2.672755 4.501997 1.455639 3.032008 5.574944 4.414189 5.786155 4.743908 6.139315 6.943080 7.512475 8.180197 8.431878 5.386469 6.785934 0.000000 3.702171 3.490596 2.685102 4.016366 3.865923 1.450819 3.207976 4.176355 5.502694 3.499310 6.680240 5.838154 7.912472 7.215270 8.146778 4.285860 5.523553 4.386016 0.000000 2.419686 4.906666 3.065778 2.365359 2.576871 3.415113 3.263511 1.086860 2.141415 2.142452 2.570300 3.424679 3.961180 4.559695 4.775969 3.826176 4.640891 3.722805 4.560130 0.000000 3.875112 6.694202 5.088572 4.073790 4.448719 5.689103 4.901549 2.694638 2.152191 3.901744 1.084746 3.399330 2.152617 3.871030 3.398911 5.432943 5.743619 5.521929 6.775304 2.296907 0.000000 3.273628 6.424737 5.058394 4.013183 5.703989 5.082423 2.548711 2.757687 2.155942 2.844549 3.399937 1.083307 3.873854 2.149839 3.398897 4.831023 4.834505 7.017922 5.218752 3.795543 4.295557 0.000000 5.689278 8.780622 7.308930 6.007593 6.861392 7.916474 6.441823 4.658206 3.402086 5.705452 2.148654 3.874972 1.084430 3.398505 2.154668 7.183140 7.035149 7.985506 8.823164 4.625919 2.474762 4.958277 0.000000 5.290831 8.569522 7.281753 5.965450 7.729532 7.487381 4.892404 4.690671 3.400545 5.038949 3.870681 2.147134 3.397654 1.084399 2.154274 6.739336 6.316689 9.080087 7.687525 5.521861 4.955420 2.470277 4.296774 0.000000 6.239129 9.567303 8.191176 6.758284 8.195942 8.639252 6.443682 5.397747 3.883187 6.140859 3.398820 3.400481 2.153808 2.154325 1.084467 7.722982 7.281817 9.481018 9.195779 5.838173 4.295274 4.293615 2.484311 2.483077 0.000000 5.699716 7.121640 5.331547 2.020177 5.016852 4.180511 3.709981 4.344648 5.270588 3.209294 5.910377 5.922933 7.013146 7.023590 7.511482 1.089459 2.170798 5.140337 4.722133 4.188429 5.790719 5.815050 7.669553 7.688116 8.468860 0.000000 5.050725 6.480489 4.830650 2.084290 5.074952 3.483921 2.470295 4.019035 4.979683 2.554280 5.979580 5.304206 7.061896 6.500400 7.291002 1.090644 2.176354 5.476147 3.534037 4.283386 6.117428 4.889085 7.904606 6.996397 8.267286 1.777849 0.000000 5.685426 8.099057 6.324883 2.754132 6.499999 5.384638 2.793081 4.224864 4.387815 2.963080 5.247863 4.307445 5.917668 5.103560 5.856321 2.164164 1.092055 7.212519 5.483980 4.694654 5.686060 4.043854 6.753153 5.444887 6.657513 3.078947 2.520684 0.000000 6.259576 8.608337 6.703281 2.697507 6.441984 5.848129 3.927437 4.527453 4.710561 3.536089 5.164478 5.047984 5.857811 5.755875 6.129298 2.158722 1.093050 6.947586 6.305594 4.598423 5.326763 5.123099 6.474984 6.311362 6.908328 2.507501 3.079705 1.778369 0.000000 6.920586 8.877703 7.107084 3.390812 7.105638 5.921241 4.066538 5.449711 5.862626 4.103969 6.592260 5.994639 7.344193 6.814036 7.446826 2.140727 1.093999 7.491322 6.018176 5.670775 6.820220 5.756643 8.069059 7.194967 8.235209 2.509132 2.517081 1.772447 1.773539 0.000000 4.877147 4.584991 3.540611 4.785021 2.037119 3.970127 6.160157 4.721329 5.949847 5.186864 6.059925 7.220447 7.388390 8.364107 8.441055 5.721369 7.029514 1.088199 5.372482 3.839736 5.288278 7.444663 7.724756 9.330513 9.453110 5.367902 5.997593 7.529769 7.025282 7.758721 0.000000 4.685634 4.106271 2.973228 4.112399 2.096484 2.713401 5.283718 4.561497 6.005909 4.531190 6.485716 7.089002 7.875291 8.377308 8.725111 4.740063 6.201779 1.090979 3.964489 3.953296 5.941381 7.065678 8.409740 9.234569 9.790943 4.387740 4.758725 6.716125 6.445449 6.793309 1.788397 0.000000 4.782696 3.285690 2.926937 5.482054 2.100938 3.468836 6.316491 5.222253 6.591790 5.595958 6.973080 7.696073 8.328930 8.940666 9.223771 6.327813 7.761488 1.091871 4.658284 4.619612 6.372177 7.716193 8.799899 9.811891 10.267768 6.101107 6.298644 8.149466 7.984067 8.439050 1.785783 1.794844 0.000000 4.498114 4.510872 3.552089 3.844654 4.468751 2.035121 3.212742 4.584228 5.882586 3.582135 7.061340 6.183993 8.280213 7.545942 8.494039 3.739290 4.959881 4.807986 1.088154 4.936194 7.161363 5.540051 9.192395 7.990044 9.534195 4.121878 2.838338 5.013319 5.827996 5.293079 5.732206 4.164643 5.188228 0.000000 3.305329 3.709833 2.932428 4.117308 4.289020 2.099011 2.724246 3.915855 5.052376 3.282896 6.332570 5.163982 7.462334 6.499988 7.536639 4.474946 5.506336 5.084680 1.091276 4.536829 6.590778 4.429474 8.433914 6.872639 8.551431 5.123002 3.736890 5.252516 6.305815 6.065146 6.024761 4.799932 5.391907 1.783385 0.000000 4.317631 3.165326 2.997820 5.044522 4.252252 2.092614 4.270451 5.079090 6.419627 4.551003 7.565072 6.763010 8.808503 8.129561 9.059238 5.300216 6.573634 4.594204 1.091282 5.398696 7.612343 6.132204 9.701424 8.583354 10.105007 5.638358 4.521780 6.557102 7.361285 7.015289 5.655503 4.219194 4.613012 1.787408 1.793494 0.000000 C12H17O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3738,-1.4254,-.6075;3.7381,-1.7509,-.6914;2.2569,-.6939,.0085;-.5753,2.0433,.7661;2.0636,-.6135,1.6032;2.2815,.8879,-.3353;-.6523,1.4929,-1.4212;-.7689,-.2423,.2855;-2.1841,-.7656,.1507;-.6468,1.1826,-.2511;-2.8103,-1.3194,1.2721;-2.8708,-.7201,-1.0687;-4.1099,-1.814,1.1797;-4.1691,-1.2173,-1.1583;-4.792,-1.7641,-.0357;-.5356,3.4709,.4473;-1.9316,4.0096,.2104;3.0658,.0064,2.4577;2.5435,1.3777,-1.6755;-.4732,-.2512,1.3313;-2.2787,-1.361,2.2168;-2.3929,-.2943,-1.9427;-4.5873,-2.2381,2.0562;-4.6943,-1.1771,-2.1061;-5.8031,-2.1495,-.1085;-.0715,3.9179,1.3258;.115,3.615,-.4161;-2.3926,3.5413,-.6617;-2.5659,3.8359,1.0835;-1.8762,5.0878,.0335;2.7099,-.1387,3.4758;3.1421,1.071,2.2315;4.032,-.4849,2.3263;2.4058,2.456,-1.6265;1.8361,.9462,-2.3857;3.5687,1.1417,-1.9655; 0.4024860 0.2048078 0.1667639 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= 544 RedAO= T EigKep= 1.69D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.68D-07 NBFU= 543 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= 556 556 556 556 556 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1906.56984211171 -1906.56984211162 0.000000000095 -1906.56984211 2 1.901723579873e+03 -8.489830630231e+03 2.687536885793e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246079115 LenY= 4245761583 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 4.7846 259.13 0.0002 0.000 80 85 -0.16599 83 85 -0.41672 84 85 0.52098 -1906.39401058 2 Singlet-A 4.9545 250.25 0.3334 0.000 83 85 0.53313 84 85 0.43553 3 Singlet-A 5.0272 246.63 0.0101 0.000 81 86 -0.16314 81 87 -0.12912 82 85 0.57770 83 86 -0.23746 83 87 -0.11781 84 86 -0.14873 4 Singlet-A 5.1290 241.73 0.0007 0.000 80 85 0.20366 80 86 -0.11488 83 86 -0.32217 83 87 0.20297 84 86 0.45228 84 87 -0.22120 5 Singlet-A 5.2713 235.21 0.0113 0.000 79 85 -0.19342 80 85 -0.26055 81 85 0.52747 83 86 -0.20171 83 87 0.14625 6 Singlet-A 5.3501 231.74 0.0942 0.000 80 85 -0.19998 81 86 -0.17830 82 85 0.12259 83 86 0.35962 83 87 -0.21631 84 86 0.37524 84 87 -0.23645 7 Singlet-A 5.4041 229.43 0.0269 0.000 80 85 0.52163 81 85 0.37085 82 85 0.11122 83 86 0.20572 8 Singlet-A 5.6464 219.58 0.0086 0.000 79 85 0.39495 79 87 0.11781 80 86 0.11466 81 85 0.14121 81 86 -0.12382 82 85 -0.17445 82 86 0.31900 82 87 -0.17236 83 86 -0.10904 83 87 -0.15034 84 87 -0.16899 9 Singlet-A 5.7248 216.57 0.0243 0.000 79 85 0.23845 80 85 -0.10927 80 86 0.13247 81 86 0.15066 82 85 0.15280 82 87 0.17149 83 86 0.19321 83 87 0.41916 84 87 -0.24072 10 Singlet-A 5.7449 215.81 0.0391 0.000 79 85 0.34215 80 85 -0.12852 80 86 -0.30043 80 87 0.10976 82 86 -0.18190 82 87 0.15711 84 86 0.14882 84 87 0.33209 PT21392.400S 2024-05-16T21:27:19.000 -88.87238 -88.81874 -77.19812 -19.18022 -19.16768 -19.16758 -19.12661 -10.32048 -10.23645 -10.22876 -10.22716 -10.22467 -10.20168 -10.18297 -10.18137 -10.18048 -10.18003 -10.17969 -10.16185 -7.95873 -7.90654 -6.68041 -5.92261 -5.91884 -5.91238 -5.87091 -5.86331 -5.86301 -4.84263 -4.84198 -4.84055 -1.12251 -1.08893 -1.04551 -1.03696 -0.87629 -0.82923 -0.78512 -0.77294 -0.75569 -0.73839 -0.71126 -0.70564 -0.69375 -0.65030 -0.61755 -0.59951 -0.57517 -0.56076 -0.53152 -0.52428 -0.51757 -0.50566 -0.49295 -0.48610 -0.47501 -0.47080 -0.46104 -0.46003 -0.44799 -0.44777 -0.43662 -0.43037 -0.42475 -0.41146 -0.40268 -0.38805 -0.38117 -0.37853 -0.36712 -0.35778 -0.35647 -0.35325 -0.34991 -0.34508 -0.32966 -0.32062 -0.31430 -0.30132 -0.27817 -0.26774 -0.26489 -0.25281 -0.25227 -0.04864 -0.02846 -0.01915 -0.00327 0.00269 0.00753 0.00959 0.01378 0.01721 0.02470 0.02955 0.03166 0.03464 0.03579 0.04366 0.04549 0.05104 0.05159 0.05642 0.05861 0.05967 0.06924 0.07306 0.07546 0.07705 0.07935 0.08562 0.08680 0.08971 0.09268 0.09808 0.10288 0.10572 0.10741 0.11359 0.11431 0.11812 0.12116 0.12478 0.12673 0.12912 0.13262 0.13449 0.13961 0.14390 0.15055 0.15526 0.15720 0.16196 0.16312 0.16815 0.16914 0.17126 0.17645 0.17927 0.18075 0.18251 0.18766 0.19106 0.19330 0.19944 0.20366 0.20475 0.20851 0.21025 0.21451 0.21592 0.21862 0.22176 0.22358 0.22517 0.23224 0.23303 0.23688 0.24056 0.24493 0.24820 0.25296 0.25556 0.25600 0.25737 0.26520 0.26823 0.27115 0.27765 0.28364 0.28429 0.29265 0.29407 0.29763 0.30105 0.30838 0.31220 0.31531 0.31647 0.32308 0.32487 0.32902 0.33357 0.33822 0.34500 0.35436 0.35633 0.35873 0.36372 0.36536 0.37299 0.37340 0.38329 0.38787 0.39221 0.40072 0.40379 0.40945 0.41007 0.42173 0.43080 0.43350 0.44004 0.44979 0.45393 0.47530 0.48423 0.49087 0.49820 0.51022 0.51936 0.52584 0.53350 0.53532 0.53956 0.54196 0.54864 0.55488 0.55634 0.56241 0.56975 0.57524 0.58215 0.58681 0.58994 0.59679 0.60052 0.61283 0.62545 0.63345 0.63975 0.64495 0.64941 0.65316 0.66127 0.66622 0.67726 0.68046 0.68747 0.69124 0.69495 0.69922 0.70346 0.70370 0.71012 0.71434 0.72641 0.72927 0.73646 0.73852 0.73943 0.75267 0.75693 0.76585 0.76833 0.77690 0.77968 0.79377 0.80209 0.82194 0.82641 0.82976 0.83379 0.84071 0.85110 0.85399 0.86223 0.87247 0.88415 0.88565 0.89243 0.89567 0.90936 0.93019 0.93738 0.94506 0.95547 0.96180 0.97931 0.98452 0.99439 1.00629 1.00818 1.02174 1.02981 1.04126 1.04830 1.06596 1.06708 1.08168 1.08230 1.09214 1.10065 1.11570 1.12717 1.13677 1.14282 1.15705 1.17257 1.19187 1.19580 1.20372 1.21227 1.23925 1.25313 1.26673 1.27084 1.27907 1.29948 1.31669 1.32675 1.34405 1.35289 1.36567 1.38863 1.40062 1.41375 1.42541 1.45767 1.46505 1.47465 1.48057 1.48906 1.50280 1.51350 1.52510 1.53473 1.53989 1.54995 1.55589 1.55821 1.56852 1.56976 1.57415 1.58500 1.58953 1.59694 1.60025 1.61227 1.62217 1.63132 1.63667 1.64787 1.65509 1.65933 1.66395 1.67166 1.67619 1.68246 1.69642 1.70477 1.71969 1.72678 1.73795 1.74979 1.75219 1.76194 1.76579 1.76983 1.77821 1.78894 1.79089 1.80102 1.82269 1.83231 1.84439 1.84946 1.86003 1.86808 1.88310 1.88631 1.90021 1.92472 1.93634 1.94369 1.94634 1.95226 1.96254 1.97795 1.98580 1.99689 2.00765 2.01551 2.03042 2.04279 2.04951 2.06179 2.08762 2.09708 2.11336 2.12880 2.14288 2.15758 2.16789 2.16939 2.19069 2.19165 2.21415 2.25513 2.26902 2.30227 2.33653 2.36069 2.36479 2.38301 2.40415 2.41460 2.42111 2.44603 2.46388 2.46604 2.49155 2.49625 2.50442 2.51389 2.52011 2.53288 2.54206 2.57742 2.58955 2.59812 2.61226 2.62387 2.63752 2.64758 2.65125 2.66162 2.67086 2.69131 2.70319 2.70928 2.71462 2.72841 2.76026 2.76296 2.77624 2.78991 2.79172 2.80002 2.80610 2.81414 2.84056 2.84731 2.85193 2.87215 2.88158 2.88743 2.90368 2.90578 2.92346 2.92952 2.93833 2.94955 2.95806 2.97647 2.99490 3.01848 3.04089 3.05878 3.07257 3.08998 3.09361 3.11205 3.12697 3.16428 3.18916 3.20938 3.22967 3.27601 3.29742 3.34299 3.37965 3.39679 3.41045 3.42319 3.49768 3.54770 3.58524 3.62935 3.69137 3.69621 3.78640 3.79875 3.81033 3.81749 3.82086 3.82587 3.85605 3.98236 3.98898 4.00229 4.03154 4.03381 4.11662 4.13856 4.14933 4.18483 4.24348 4.30559 4.84468 5.04868 5.08155 5.10614 5.10933 5.12205 5.22592 5.25374 5.39348 5.45503 5.49623 5.62956 5.89142 7.15123 7.96218 8.02014 13.93745 13.95786 14.03388 17.35197 17.35831 17.37840 17.47448 17.49327 17.54122 23.60159 23.81861 23.85013 23.87611 23.91473 23.93682 23.95190 23.96013 23.99101 24.06974 24.09466 24.18836 49.89340 49.90306 49.92636 50.01882 163.27833 189.15891 189.22445 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.054125 -0.340688 -0.169838 0.087205 -0.071370 -0.120228 -0.236937 0.695304 1.077471 -1.115000 0.192494 -0.943522 -0.316525 -0.505045 -0.199780 -0.055186 -0.444243 -0.336657 -0.295131 0.303032 0.155519 0.169546 0.162858 0.163155 0.162692 0.179067 0.187802 0.164075 0.160279 0.166582 0.185333 0.191785 0.201067 0.187562 0.207101 0.204347 -0.00000 -2.8851 5.6903 3.6879 7.3691 -130.1089 -130.6177 -127.1014 17.2101 5.0383 -1.8849 -0.8329 -1.3417 2.1746 17.2101 5.0383 -1.8849 -73.7863 115.9407 33.4112 -19.0375 20.8182 23.0524 18.3528 5.7428 14.7236 -6.9678 -5570.6506 -2399.6497 -996.3732 344.0691 149.4460 -2.7430 5.6997 71.0352 -19.9463 -1395.6669 -998.0069 -613.1507 -54.3456 -28.8678 60.1443 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum Phenthoate CONF214 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1906.5698421 RMSD=6.078e-09 PG=C01 [X(C12H17O4P1S2)] 0 0.2146290992 1.2350949062 0.9540079111 0 3.5348481466 1.8506936695 1.1246683225 0 2.1424321453 0.875787584 0.1697234935 0 -0.4388599586 -1.8279951355 -1.2842836897 0 1.9189466516 1.1973366723 -1.3902864365 0 2.3231338281 -0.7307827715 0.0856075781 0 -0.5140354889 -1.8794643309 0.9706562927 0 -0.8336569121 0.2223684932 -0.219973718 0 -2.2879643048 0.5528965415 0.0458344292 0 -0.5659314429 -1.2746356445 -0.0766858136 0 -2.9901081505 1.3177191738 -0.8912642285 0 -2.9376544629 0.123706482 1.2095746081 0 -4.3276839311 1.6429639291 -0.6737336292 0 -4.2741592285 0.4522507069 1.4251079339 0 -4.9725082778 1.2110668689 0.4850065538 0 -0.2581179952 -3.2784778966 -1.3520025929 0 -1.5914547232 -3.9926206342 -1.2667755772 0 2.9537212477 0.9225389548 -2.3764974775 0 2.6622072632 -1.5267294909 1.2502418603 0 -0.5654803651 0.5332608838 -1.2262991549 0 -2.487838446 1.6563365922 -1.7911180866 0 -2.4010219584 -0.4678232239 1.9414707613 0 -4.8637211879 2.2335753356 -1.4084651214 0 -4.7702282529 0.1147688849 2.3284029492 0 -6.0131242263 1.4644257716 0.6552897655 0 0.2243417554 -3.4329122428 -2.3165245066 0 0.4237799256 -3.5800725712 -0.5560371743 0 -2.0730441972 -3.8157681066 -0.3027329358 0 -2.2602088317 -3.6585488441 -2.0642234584 0 -1.4312254488 -5.0689475304 -1.3793850945 0 2.5613094386 1.2940176371 -3.3210569905 0 3.1347145174 -0.1515646001 -2.437959386 0 3.8726370544 1.4532493886 -2.1193563701 0 2.6248066057 -2.5626497095 0.9192584185 0 1.9350052365 -1.3665772695 2.0479956231 0 3.6675907308 -1.2769306626 1.5933176665 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H17O4PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2146,1.2351,.954;3.5348,1.8507,1.1247;2.1424,.8758,.1697;-.4389,-1.828,-1.2843;1.9189,1.1973,-1.3903;2.3231,-.7308,.0856;-.514,-1.8795,.9707;-.8337,.2224,-.22;-2.288,.5529,.0458;-.5659,-1.2746,-.0767;-2.9901,1.3177,-.8913;-2.9377,.1237,1.2096;-4.3277,1.643,-.6737;-4.2742,.4523,1.4251;-4.9725,1.2111,.485;-.2581,-3.2785,-1.352;-1.5915,-3.9926,-1.2668;2.9537,.9225,-2.3765;2.6622,-1.5267,1.2502;-.5655,.5333,-1.2263;-2.4878,1.6563,-1.7911;-2.401,-.4678,1.9415;-4.8637,2.2336,-1.4085;-4.7702,.1148,2.3284;-6.0131,1.4644,.6553;.2243,-3.4329,-2.3165;.4238,-3.5801,-.556;-2.073,-3.8158,-.3027;-2.2602,-3.6585,-2.0642;-1.4312,-5.0689,-1.3794;2.5613,1.294,-3.3211;3.1347,-.1516,-2.438;3.8726,1.4532,-2.1194;2.6248,-2.5627,.9193;1.935,-1.3666,2.048;3.6676,-1.2769,1.5933; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Phenthoate/gaussian/octanol/CON #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 Phenthoate CONF214 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1032 A 918 A 918 1331 1032 84 84 1994.0417955889 36 36 36 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 -0.0414315163 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.381115 0.000000 2.112020 1.949662 0.000000 3.849613 5.926732 4.010941 0.000000 2.898593 3.059904 1.608406 3.837072 0.000000 3.010745 3.035114 1.618888 3.272474 2.461559 0.000000 3.198704 5.507382 3.910208 2.256780 4.578226 3.186269 0.000000 1.871564 4.852148 3.071795 2.343632 3.145953 3.311677 2.436690 0.000000 2.748299 6.062450 4.443874 3.295003 4.491753 4.786611 3.149365 1.514897 0.000000 2.823181 5.294084 3.467026 1.334409 3.743102 2.944285 1.210552 1.527491 2.514017 0.000000 3.698945 6.850044 5.259655 4.069257 4.935822 5.777645 4.451928 2.510121 1.398611 3.641493 0.000000 3.352222 6.699476 5.239675 4.033912 5.612355 5.446958 3.153364 2.545614 1.400212 3.038897 2.417011 0.000000 4.842366 8.068260 6.569808 5.248169 6.303366 7.102440 5.445680 3.798975 2.422082 4.797878 1.393633 2.790551 0.000000 4.580830 7.938923 6.551948 5.220138 6.843695 6.835064 4.447691 3.820497 2.420226 4.357577 2.786288 1.393069 2.413669 0.000000 5.208352 8.555314 7.129810 5.737617 7.142063 7.560205 5.446579 4.313306 2.798721 5.090396 2.415659 2.418260 1.394637 1.395451 0.000000 5.090532 6.843164 5.033509 1.463268 4.977348 3.901325 2.723505 3.724065 4.555618 2.395113 5.366664 5.031546 6.421994 6.144857 6.764325 0.000000 5.960103 8.132792 6.301336 2.452424 6.266884 5.271862 3.260730 4.408649 4.782238 3.139340 5.504266 4.988859 6.292731 5.848078 6.448149 1.514942 0.000000 4.323492 3.668425 2.672755 4.501997 1.455639 3.032008 5.574944 4.414189 5.786155 4.743908 6.139315 6.943080 7.512475 8.180197 8.431878 5.386469 6.785934 0.000000 3.702171 3.490596 2.685102 4.016366 3.865923 1.450819 3.207976 4.176355 5.502694 3.499310 6.680240 5.838154 7.912472 7.215270 8.146778 4.285860 5.523553 4.386016 0.000000 2.419686 4.906666 3.065778 2.365359 2.576871 3.415113 3.263511 1.086860 2.141415 2.142452 2.570300 3.424679 3.961180 4.559695 4.775969 3.826176 4.640891 3.722805 4.560130 0.000000 3.875112 6.694202 5.088572 4.073790 4.448719 5.689103 4.901549 2.694638 2.152191 3.901744 1.084746 3.399330 2.152617 3.871030 3.398911 5.432943 5.743619 5.521929 6.775304 2.296907 0.000000 3.273628 6.424737 5.058394 4.013183 5.703989 5.082423 2.548711 2.757687 2.155942 2.844549 3.399937 1.083307 3.873854 2.149839 3.398897 4.831023 4.834505 7.017922 5.218752 3.795543 4.295557 0.000000 5.689278 8.780622 7.308930 6.007593 6.861392 7.916474 6.441823 4.658206 3.402086 5.705452 2.148654 3.874972 1.084430 3.398505 2.154668 7.183140 7.035149 7.985506 8.823164 4.625919 2.474762 4.958277 0.000000 5.290831 8.569522 7.281753 5.965450 7.729532 7.487381 4.892404 4.690671 3.400545 5.038949 3.870681 2.147134 3.397654 1.084399 2.154274 6.739336 6.316689 9.080087 7.687525 5.521861 4.955420 2.470277 4.296774 0.000000 6.239129 9.567303 8.191176 6.758284 8.195942 8.639252 6.443682 5.397747 3.883187 6.140859 3.398820 3.400481 2.153808 2.154325 1.084467 7.722982 7.281817 9.481018 9.195779 5.838173 4.295274 4.293615 2.484311 2.483077 0.000000 5.699716 7.121640 5.331547 2.020177 5.016852 4.180511 3.709981 4.344648 5.270588 3.209294 5.910377 5.922933 7.013146 7.023590 7.511482 1.089459 2.170798 5.140337 4.722133 4.188429 5.790719 5.815050 7.669553 7.688116 8.468860 0.000000 5.050725 6.480489 4.830650 2.084290 5.074952 3.483921 2.470295 4.019035 4.979683 2.554280 5.979580 5.304206 7.061896 6.500400 7.291002 1.090644 2.176354 5.476147 3.534037 4.283386 6.117428 4.889085 7.904606 6.996397 8.267286 1.777849 0.000000 5.685426 8.099057 6.324883 2.754132 6.499999 5.384638 2.793081 4.224864 4.387815 2.963080 5.247863 4.307445 5.917668 5.103560 5.856321 2.164164 1.092055 7.212519 5.483980 4.694654 5.686060 4.043854 6.753153 5.444887 6.657513 3.078947 2.520684 0.000000 6.259576 8.608337 6.703281 2.697507 6.441984 5.848129 3.927437 4.527453 4.710561 3.536089 5.164478 5.047984 5.857811 5.755875 6.129298 2.158722 1.093050 6.947586 6.305594 4.598423 5.326763 5.123099 6.474984 6.311362 6.908328 2.507501 3.079705 1.778369 0.000000 6.920586 8.877703 7.107084 3.390812 7.105638 5.921241 4.066538 5.449711 5.862626 4.103969 6.592260 5.994639 7.344193 6.814036 7.446826 2.140727 1.093999 7.491322 6.018176 5.670775 6.820220 5.756643 8.069059 7.194967 8.235209 2.509132 2.517081 1.772447 1.773539 0.000000 4.877147 4.584991 3.540611 4.785021 2.037119 3.970127 6.160157 4.721329 5.949847 5.186864 6.059925 7.220447 7.388390 8.364107 8.441055 5.721369 7.029514 1.088199 5.372482 3.839736 5.288278 7.444663 7.724756 9.330513 9.453110 5.367902 5.997593 7.529769 7.025282 7.758721 0.000000 4.685634 4.106271 2.973228 4.112399 2.096484 2.713401 5.283718 4.561497 6.005909 4.531190 6.485716 7.089002 7.875291 8.377308 8.725111 4.740063 6.201779 1.090979 3.964489 3.953296 5.941381 7.065678 8.409740 9.234569 9.790943 4.387740 4.758725 6.716125 6.445449 6.793309 1.788397 0.000000 4.782696 3.285690 2.926937 5.482054 2.100938 3.468836 6.316491 5.222253 6.591790 5.595958 6.973080 7.696073 8.328930 8.940666 9.223771 6.327813 7.761488 1.091871 4.658284 4.619612 6.372177 7.716193 8.799899 9.811891 10.267768 6.101107 6.298644 8.149466 7.984067 8.439050 1.785783 1.794844 0.000000 4.498114 4.510872 3.552089 3.844654 4.468751 2.035121 3.212742 4.584228 5.882586 3.582135 7.061340 6.183993 8.280213 7.545942 8.494039 3.739290 4.959881 4.807986 1.088154 4.936194 7.161363 5.540051 9.192395 7.990044 9.534195 4.121878 2.838338 5.013319 5.827996 5.293079 5.732206 4.164643 5.188228 0.000000 3.305329 3.709833 2.932428 4.117308 4.289020 2.099011 2.724246 3.915855 5.052376 3.282896 6.332570 5.163982 7.462334 6.499988 7.536639 4.474946 5.506336 5.084680 1.091276 4.536829 6.590778 4.429474 8.433914 6.872639 8.551431 5.123002 3.736890 5.252516 6.305815 6.065146 6.024761 4.799932 5.391907 1.783385 0.000000 4.317631 3.165326 2.997820 5.044522 4.252252 2.092614 4.270451 5.079090 6.419627 4.551003 7.565072 6.763010 8.808503 8.129561 9.059238 5.300216 6.573634 4.594204 1.091282 5.398696 7.612343 6.132204 9.701424 8.583354 10.105007 5.638358 4.521780 6.557102 7.361285 7.015289 5.655503 4.219194 4.613012 1.787408 1.793494 0.000000 C12H17O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3738,-1.4254,-.6075;3.7381,-1.7509,-.6914;2.2569,-.6939,.0085;-.5753,2.0433,.7661;2.0636,-.6135,1.6032;2.2815,.8879,-.3353;-.6523,1.4929,-1.4212;-.7689,-.2423,.2855;-2.1841,-.7656,.1507;-.6468,1.1826,-.2511;-2.8103,-1.3194,1.2721;-2.8708,-.7201,-1.0687;-4.1099,-1.814,1.1797;-4.1691,-1.2173,-1.1583;-4.792,-1.7641,-.0357;-.5356,3.4709,.4473;-1.9316,4.0096,.2104;3.0658,.0064,2.4577;2.5435,1.3777,-1.6755;-.4732,-.2512,1.3313;-2.2787,-1.361,2.2168;-2.3929,-.2943,-1.9427;-4.5873,-2.2381,2.0562;-4.6943,-1.1771,-2.1061;-5.8031,-2.1495,-.1085;-.0715,3.9179,1.3258;.115,3.615,-.4161;-2.3926,3.5413,-.6617;-2.5659,3.8359,1.0835;-1.8762,5.0878,.0335;2.7099,-.1387,3.4758;3.1421,1.071,2.2315;4.032,-.4849,2.3263;2.4058,2.456,-1.6265;1.8361,.9462,-2.3857;3.5687,1.1417,-1.9655; 0.4024860 0.2048078 0.1667639 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= 918 RedAO= T EigKep= 1.12D-06 NBF= 918 NBsUse= 917 1.00D-06 EigRej= 5.39D-07 NBFU= 917 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= 1022 1022 1022 1022 1022 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1906.57458887958 -1906.65982539952 -0.085236519945 -1906.65619676657 0.003628632950 -1906.66224532510 -0.006048558521 -1906.66233895099 -0.000093625896 -1906.66234665054 -0.000007699549 -1906.66234769783 -0.000001047292 -1906.66234777010 -0.000000072269 -1906.66234778731 -0.000000017205 -1906.66234778803 -0.000000000717 -1906.66234778824 -0.000000000212 -1906.66234778827 -0.000000000032 -1906.66234779 12 1.901365922254e+03 -8.490144509818e+03 2.688115917322e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244568487 LenY= 4243502431 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. PT21437S 2024-05-16T21:42:22.000 -88.86971 -88.81540 -77.18464 -19.17931 -19.16544 -19.16523 -19.12441 -10.31679 -10.23367 -10.22684 -10.22450 -10.22157 -10.20013 -10.18150 -10.17979 -10.17904 -10.17866 -10.17830 -10.16042 -7.95509 -7.90268 -6.66318 -5.91853 -5.91513 -5.90971 -5.86606 -5.86008 -5.85979 -4.82574 -4.82523 -4.82354 -1.11827 -1.08110 -1.03944 -1.03288 -0.87414 -0.82562 -0.77933 -0.76988 -0.75415 -0.73439 -0.70561 -0.70215 -0.69040 -0.64793 -0.61612 -0.59793 -0.57127 -0.55901 -0.52958 -0.52007 -0.51543 -0.50240 -0.49066 -0.48376 -0.47306 -0.46897 -0.45952 -0.45861 -0.44616 -0.44545 -0.43446 -0.42872 -0.42331 -0.40941 -0.40093 -0.38625 -0.38041 -0.37676 -0.36549 -0.35617 -0.35483 -0.35162 -0.34863 -0.34378 -0.32822 -0.31966 -0.31232 -0.29992 -0.27691 -0.26674 -0.26457 -0.25191 -0.25123 -0.04816 -0.02754 -0.01786 -0.00279 0.00262 0.00676 0.00885 0.01316 0.01585 0.02238 0.02874 0.03017 0.03336 0.03470 0.04228 0.04373 0.04934 0.05019 0.05513 0.05673 0.05846 0.06775 0.07208 0.07364 0.07471 0.07693 0.08272 0.08542 0.08762 0.09062 0.09588 0.10115 0.10284 0.10546 0.11115 0.11158 0.11523 0.11920 0.12152 0.12379 0.12684 0.12797 0.13213 0.13663 0.14138 0.14484 0.15100 0.15178 0.15722 0.15794 0.16318 0.16328 0.16559 0.17052 0.17324 0.17474 0.17685 0.18270 0.18567 0.18885 0.19338 0.19485 0.19777 0.20099 0.20239 0.20365 0.20911 0.21112 0.21182 0.21518 0.21660 0.22204 0.22419 0.22699 0.22879 0.23362 0.23568 0.23972 0.24200 0.24403 0.24721 0.24887 0.25358 0.25824 0.25955 0.26237 0.26620 0.27068 0.27539 0.27768 0.28096 0.28501 0.29195 0.29616 0.29790 0.30378 0.30639 0.31022 0.31607 0.31716 0.31875 0.32028 0.32548 0.32882 0.33135 0.33547 0.33834 0.34180 0.34543 0.34708 0.35163 0.35498 0.35794 0.36114 0.36528 0.36909 0.37062 0.37436 0.37716 0.38040 0.38980 0.39160 0.39994 0.40604 0.41020 0.41681 0.42007 0.42138 0.42936 0.43205 0.43683 0.43940 0.44405 0.44569 0.45082 0.45546 0.46221 0.46620 0.47064 0.47543 0.47646 0.47959 0.48520 0.48951 0.49250 0.49750 0.50180 0.50737 0.51037 0.52007 0.52347 0.52503 0.52831 0.53122 0.53398 0.53822 0.54472 0.54720 0.55001 0.55867 0.56129 0.56364 0.56774 0.56913 0.57345 0.57735 0.58345 0.58612 0.58800 0.58854 0.59548 0.60067 0.60750 0.61195 0.61483 0.61961 0.62467 0.62760 0.63028 0.63768 0.64146 0.64466 0.65116 0.65182 0.65872 0.66591 0.67034 0.67632 0.67706 0.68658 0.68970 0.69545 0.69634 0.70000 0.70492 0.71115 0.71523 0.72478 0.73116 0.73242 0.73672 0.74179 0.74575 0.75203 0.75868 0.76448 0.76874 0.77558 0.78024 0.78492 0.79192 0.79945 0.80632 0.81450 0.81707 0.82612 0.82962 0.83194 0.83594 0.84591 0.85163 0.86298 0.86343 0.86921 0.87043 0.88134 0.89935 0.90310 0.90666 0.91279 0.91662 0.91831 0.92980 0.94597 0.94975 0.95580 0.95637 0.96834 0.97199 0.97742 0.98338 0.98497 0.99563 0.99977 1.00856 1.01813 1.02177 1.02326 1.03108 1.04245 1.04488 1.04979 1.05200 1.05526 1.06039 1.06573 1.07546 1.08325 1.08895 1.09016 1.09421 1.09969 1.11064 1.11311 1.11502 1.12029 1.12235 1.12590 1.12953 1.13437 1.14036 1.14840 1.15068 1.15248 1.15493 1.16172 1.16613 1.17017 1.17818 1.17964 1.18679 1.18829 1.19297 1.19791 1.20293 1.20710 1.20957 1.21271 1.21847 1.21984 1.22887 1.23429 1.23794 1.24226 1.24486 1.24932 1.25466 1.26028 1.26531 1.26922 1.27546 1.27939 1.28612 1.29070 1.29210 1.30378 1.30839 1.31381 1.31832 1.32156 1.32858 1.33441 1.33952 1.34164 1.34740 1.35374 1.35838 1.36300 1.36961 1.37252 1.37501 1.38422 1.38523 1.39171 1.39525 1.40194 1.40769 1.41451 1.41864 1.42363 1.42905 1.43615 1.43712 1.44492 1.44849 1.44984 1.46299 1.46927 1.48125 1.48454 1.49372 1.49902 1.50107 1.50869 1.51835 1.51997 1.53061 1.53327 1.54578 1.55032 1.55317 1.57096 1.57749 1.59300 1.60223 1.61110 1.62403 1.62934 1.64024 1.64876 1.65605 1.66443 1.67052 1.67901 1.69776 1.71098 1.71376 1.71780 1.72468 1.73116 1.74510 1.75909 1.76701 1.77688 1.78780 1.79374 1.79679 1.80286 1.81285 1.83028 1.83544 1.85086 1.86252 1.86581 1.87478 1.88643 1.89436 1.90229 1.91986 1.92436 1.92738 1.93865 1.94304 1.95115 1.95700 1.96414 1.97278 1.98399 1.99067 2.00159 2.00601 2.01207 2.02258 2.03118 2.03576 2.04675 2.05318 2.06125 2.06468 2.07142 2.08022 2.10202 2.10602 2.11280 2.11346 2.12653 2.13401 2.14488 2.15150 2.16341 2.17363 2.17945 2.19219 2.19691 2.21185 2.21520 2.23416 2.24523 2.26087 2.27449 2.27595 2.28106 2.28747 2.30918 2.31182 2.32663 2.33283 2.34821 2.35877 2.37116 2.37780 2.39997 2.41182 2.42917 2.44290 2.44757 2.46926 2.48180 2.49328 2.50050 2.53372 2.54522 2.54896 2.56901 2.58445 2.62415 2.63987 2.65950 2.69239 2.70762 2.72489 2.74288 2.75857 2.77462 2.78715 2.79370 2.80056 2.80708 2.81171 2.81475 2.83566 2.84081 2.84463 2.86065 2.86376 2.87130 2.88349 2.88806 2.89307 2.91113 2.92433 2.92826 2.93309 2.93921 2.94332 2.94779 2.95528 2.96496 2.96913 2.97125 2.98319 3.00353 3.01706 3.03244 3.04997 3.05710 3.06412 3.07200 3.07603 3.08297 3.09456 3.10244 3.11861 3.12803 3.13251 3.15343 3.16767 3.17437 3.19483 3.19942 3.20963 3.22110 3.23946 3.25869 3.26206 3.26463 3.27295 3.28239 3.30132 3.31157 3.31750 3.32044 3.32125 3.33397 3.34866 3.35211 3.35389 3.36021 3.37021 3.37587 3.38838 3.39092 3.41082 3.41554 3.43548 3.44792 3.46341 3.47687 3.49418 3.50709 3.52454 3.55477 3.55605 3.56786 3.57652 3.58159 3.58395 3.59474 3.60288 3.61132 3.62561 3.63625 3.64711 3.65189 3.66489 3.67855 3.68352 3.69474 3.70291 3.70350 3.72163 3.73045 3.73487 3.74978 3.75657 3.77245 3.77817 3.78847 3.79418 3.80503 3.81890 3.82734 3.84440 3.85234 3.85762 3.87741 3.88423 3.89306 3.94735 3.96063 3.98753 4.00280 4.00814 4.04752 4.11218 4.12547 4.15183 4.16893 4.16982 4.17801 4.19724 4.20272 4.20763 4.22426 4.22648 4.24514 4.25753 4.26458 4.27917 4.28356 4.30369 4.30885 4.31217 4.31902 4.33341 4.33836 4.34718 4.34898 4.35318 4.36322 4.37389 4.38513 4.39989 4.41387 4.42552 4.42735 4.44205 4.44736 4.46554 4.47448 4.47917 4.48174 4.48900 4.49491 4.50140 4.50854 4.52053 4.52220 4.55103 4.55635 4.56126 4.58095 4.58705 4.59891 4.62756 4.63081 4.64725 4.66792 4.68999 4.69290 4.69895 4.70666 4.72501 4.72833 4.73772 4.75218 4.78557 4.79852 4.81671 4.83454 4.83702 4.84145 4.86167 4.90149 4.94313 4.96515 5.01781 5.02081 5.04538 5.07098 5.10155 5.10917 5.12584 5.14266 5.18466 5.19260 5.21195 5.21597 5.22502 5.26802 5.28692 5.30461 5.30692 5.33459 5.35493 5.39748 5.42069 5.42878 5.44584 5.48130 5.48303 5.52726 5.53041 5.55040 5.55474 5.56923 5.61266 5.62222 5.63685 5.64659 5.66438 5.67662 5.71305 5.71687 5.76087 5.76686 5.80362 5.81316 5.81848 5.83181 5.84840 5.85229 5.87858 5.90772 5.93126 5.94519 5.95290 5.96229 5.98554 5.99562 6.07127 6.14282 6.23267 6.26021 6.34422 6.36101 6.37182 6.42052 6.47735 6.64134 6.91011 7.08609 7.09010 7.09177 7.14266 7.16514 7.19147 7.22160 7.23089 7.23524 7.27565 7.28806 7.29176 7.29944 7.31437 7.33199 7.34800 7.36527 7.38013 7.39765 7.40871 7.43108 7.44441 7.45204 7.46004 7.48709 7.52519 7.55977 7.58286 7.63743 7.65333 7.71205 7.73165 7.80372 7.83981 7.86785 7.88517 7.89860 7.90533 7.90903 7.93063 7.94610 7.95415 7.96633 7.97408 7.97951 7.98854 8.03143 8.04868 8.11753 8.14952 8.16193 8.17506 8.24355 8.25355 8.27856 8.28616 8.34830 8.36588 8.41609 8.44958 8.49979 8.55685 8.78280 9.38790 14.23625 14.26343 14.32009 14.38903 14.40800 14.41806 14.42451 14.44693 14.45639 14.46636 14.48578 14.49794 14.52307 14.61233 14.69858 14.70745 14.75851 14.78719 14.87485 14.90731 14.94600 15.10149 15.22334 17.46395 17.48955 17.57455 17.80493 17.85382 17.95870 23.98372 24.25866 24.26303 24.28561 24.41536 24.50256 24.94543 24.97798 25.11302 25.36370 25.40280 25.79148 50.13082 50.14993 50.24978 50.52196 164.05484 189.33891 189.52296 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.721527 -0.730384 1.118461 -0.514491 -0.422189 -0.458459 -0.710802 0.197509 1.889420 0.367902 -0.457062 -0.518333 -0.238935 -0.442831 -0.541860 0.100433 -0.480303 -0.150143 -0.181940 0.167271 0.156673 0.170416 0.153791 0.153115 0.153326 0.162455 0.193103 0.179781 0.163041 0.162232 0.167833 0.183657 0.177825 0.178569 0.195307 0.177141 -0.00000 -2.9307 5.6162 3.8245 7.3998 -130.3097 -130.0819 -126.5973 17.0879 5.1597 -1.7458 -1.3134 -1.0856 2.3990 17.0879 5.1597 -1.7458 -70.7868 113.3394 33.3521 -17.9340 21.3785 23.1590 18.5112 5.1821 15.1693 -7.2792 -5569.6920 -2400.9393 -997.3298 336.0241 147.4256 -2.6238 6.0280 70.5723 -19.6743 -1393.6283 -1001.7356 -611.8206 -53.6735 -26.7729 57.0321 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 APULGAR 2024-05-16T00:00:00.000 0 Single Point Phenthoate CONF214 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1906.6623478 RMSD=4.707e-09 Dipole=-0.9774497,-1.8393244,-2.034029 Quadrupole=1.2126868,-2.1415061,0.9288193,-11.1321661,-6.8375496,-2.4614425 PG=C01 [X(C12H17O4P1S2)] 0 0.2146290992 1.2350949062 0.9540079111 0 3.5348481466 1.8506936695 1.1246683225 0 2.1424321453 0.875787584 0.1697234935 0 -0.4388599586 -1.8279951355 -1.2842836897 0 1.9189466516 1.1973366723 -1.3902864365 0 2.3231338281 -0.7307827715 0.0856075781 0 -0.5140354889 -1.8794643309 0.9706562927 0 -0.8336569121 0.2223684932 -0.219973718 0 -2.2879643048 0.5528965415 0.0458344292 0 -0.5659314429 -1.2746356445 -0.0766858136 0 -2.9901081505 1.3177191738 -0.8912642285 0 -2.9376544629 0.123706482 1.2095746081 0 -4.3276839311 1.6429639291 -0.6737336292 0 -4.2741592285 0.4522507069 1.4251079339 0 -4.9725082778 1.2110668689 0.4850065538 0 -0.2581179952 -3.2784778966 -1.3520025929 0 -1.5914547232 -3.9926206342 -1.2667755772 0 2.9537212477 0.9225389548 -2.3764974775 0 2.6622072632 -1.5267294909 1.2502418603 0 -0.5654803651 0.5332608838 -1.2262991549 0 -2.487838446 1.6563365922 -1.7911180866 0 -2.4010219584 -0.4678232239 1.9414707613 0 -4.8637211879 2.2335753356 -1.4084651214 0 -4.7702282529 0.1147688849 2.3284029492 0 -6.0131242263 1.4644257716 0.6552897655 0 0.2243417554 -3.4329122428 -2.3165245066 0 0.4237799256 -3.5800725712 -0.5560371743 0 -2.0730441972 -3.8157681066 -0.3027329358 0 -2.2602088317 -3.6585488441 -2.0642234584 0 -1.4312254488 -5.0689475304 -1.3793850945 0 2.5613094386 1.2940176371 -3.3210569905 0 3.1347145174 -0.1515646001 -2.437959386 0 3.8726370544 1.4532493886 -2.1193563701 0 2.6248066057 -2.5626497095 0.9192584185 0 1.9350052365 -1.3665772695 2.0479956231 0 3.6675907308 -1.2769306626 1.5933176665