Gaussian 16 GINC-HAMILTON28 APULGAR Optimization Parathion CONF61 octanol EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 76 76 496 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C10H14NO5PS)] C1[X(C10H14NO5PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 277.14946099999986 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;8;3;4;5;6;7;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5885,-.2074,-1.8322;-1.7508,-.1301,.0766;-.4958,-.7523,.904;-1.8703,1.3049,.7459;-2.9445,-.9211,.7597;5.2517,1.5144,.1757;5.4588,-.3481,-.8424;4.8104,.4618,-.2223;.8,-.4304,.6052;-2.5401,2.4131,.1068;-3.3223,-2.2547,.3497;1.3596,.7305,1.1203;1.5428,-1.3005,-.1799;3.4207,.1524,.0622;2.6814,1.0263,.846;2.8673,-1.0127,-.4494;-4.0378,2.2412,.0659;-4.773,-2.2655,-.0552;-2.2632,3.2797,.7047;-2.1299,2.5508,-.8956;-2.6907,-2.5962,-.474;-3.1404,-2.9085,1.2032;.7762,1.3945,1.7435;1.0924,-2.2032,-.5695;3.1181,1.9285,1.249;3.4468,-1.6925,-1.0571;-4.45,2.0623,1.0591;-4.4849,3.1577,-.3212;-4.3427,1.4273,-.5927;-4.9466,-1.6404,-.9322;-5.0677,-3.285,-.3075;-5.4196,-1.9218,.7534; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6246045/Gau-43953.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6246045/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Parathion/gaussian/octanol/CONF61/ #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 Parathion CONF61 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 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 4 5 6 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 2 3 4 5 9 10 11 8 8 14 12 13 17 19 20 18 21 22 15 23 16 24 15 16 25 26 27 28 29 30 31 32 1.9173 1.6268 1.5879 1.5865 1.3682 1.444 1.4454 1.2088 1.2086 1.4519 1.3879 1.3875 1.5081 1.0886 1.0917 1.5062 1.0927 1.0904 1.382 1.0814 1.3819 1.0815 1.3873 1.3876 1.0803 1.0804 1.0901 1.0907 1.0905 1.0908 1.0908 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 6 6 7 3 3 12 4 4 4 17 17 19 5 5 5 18 18 21 9 9 15 9 9 16 8 8 15 12 12 14 13 13 14 10 10 10 27 27 28 11 11 11 30 30 31 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 9 10 11 7 14 14 12 13 13 17 19 20 19 20 20 18 21 22 21 22 22 15 23 23 16 24 24 15 16 16 14 25 25 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 115.1897 117.5416 118.178 100.9136 99.833 102.2702 121.9762 122.814 122.3146 123.8258 118.0613 118.1129 119.8393 118.8888 121.2429 112.6533 104.4693 109.2041 110.989 111.2595 107.9556 109.5495 110.5494 106.7156 110.6021 111.5173 107.8302 119.4074 120.6594 119.9272 119.5313 120.2835 120.1818 119.1157 119.2335 121.6497 119.1429 119.4356 121.4209 119.0225 119.5196 121.4566 111.6896 108.7203 112.2763 107.8301 108.789 107.3478 111.4242 109.2099 111.6714 107.8571 108.7305 107.8088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 6 6 7 7 3 3 13 13 3 3 12 12 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 9 9 23 23 9 9 24 24 8 8 16 16 8 8 15 15 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 3 3 4 4 4 5 5 5 9 9 10 10 10 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 9 9 9 10 10 10 11 11 11 12 13 17 19 20 18 21 22 15 16 15 16 15 23 15 23 16 24 16 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 25 14 25 14 26 14 26 12 25 12 25 13 26 13 26 48.0115 -79.6567 175.6833 33.5509 159.6658 -97.6296 42.4296 -83.2243 173.223 83.4772 -98.4583 71.3195 -168.1137 -52.835 -122.9872 -0.8542 116.147 -4.0914 176.2797 175.8609 -3.7679 178.0485 -1.0548 0.0306 -179.0726 -177.6542 1.6773 0.3821 179.7136 54.6517 173.5146 -67.8628 -62.0987 56.7642 175.3868 177.6653 -63.4718 55.1507 64.2366 -176.7151 -57.5739 -57.8649 61.1833 -179.6754 -177.8538 -58.8055 60.3357 -0.1217 -179.8381 178.9882 -0.7282 -0.6901 179.7289 179.9777 0.3967 -179.8208 -0.1103 -0.2013 179.5093 -179.7699 -0.1974 0.611 -179.8165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 514 A 496 A 788 514 1665.2420686633 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 496 RedAO= T EigKep= 1.51D-06 NBF= 496 NBsUse= 496 1.00D-06 EigRej= -1.00D+00 NBFU= 496 Berny optimization. local minimum Step number 48 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00140 0.00146 0.00292 0.00566 0.00660 0.00897 0.01055 0.01880 0.02123 0.02270 0.02281 0.02290 0.02302 0.02311 0.02331 0.02343 0.02923 0.05172 0.05466 0.05601 0.05678 0.05726 0.05926 0.06005 0.06187 0.10922 0.11383 0.11728 0.12869 0.13486 0.13820 0.14059 0.14716 0.15589 0.15740 0.15951 0.16004 0.16020 0.16057 0.16138 0.16335 0.16599 0.17201 0.18177 0.20576 0.21414 0.22001 0.22415 0.22951 0.23676 0.23957 0.25026 0.25848 0.26555 0.27274 0.30701 0.32751 0.33544 0.33874 0.34525 0.34678 0.34719 0.34760 0.34781 0.34809 0.34819 0.34975 0.35257 0.35408 0.35831 0.35947 0.36242 0.36467 0.38403 0.40790 0.42514 0.43903 0.44210 0.45452 0.46537 0.48306 0.48487 0.48890 0.51152 0.51536 0.52931 0.54328 0.91978 1.00822 -5.24613643e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.67303 3.09619 3.01399 3.01446 2.60858 2.77760 2.77567 2.32473 2.32469 2.76370 2.63738 2.63453 2.85892 2.05847 2.06407 2.85255 2.06398 2.06484 2.62069 2.04430 2.61883 2.04555 2.63498 2.63636 2.04295 2.04294 2.06481 2.06779 2.06503 2.06522 2.06700 2.06498 2.01078 2.05594 2.06066 1.76132 1.73686 1.78658 2.19546 2.16613 2.12905 2.14815 2.06763 2.06741 2.12702 2.03296 2.12267 1.95289 1.80247 1.88962 1.95197 1.95835 1.90110 1.87110 1.88870 1.88664 1.95288 1.95347 1.90846 2.07877 2.10373 2.10064 2.08458 2.08468 2.11392 2.07716 2.07714 2.12888 2.07805 2.10328 2.10183 2.07337 2.10725 2.10253 1.93463 1.89832 1.94820 1.89380 1.90074 1.88678 1.93348 1.90479 1.93582 1.89287 1.90222 1.89373 0.75144 -1.48266 2.97351 0.66180 2.86618 -1.62990 0.89223 -1.29583 -3.10211 0.81454 -2.36152 1.30308 -2.87792 -0.86398 -3.13737 -1.02812 1.03700 -0.03292 3.10962 3.10893 -0.03171 3.11273 -0.01896 0.00737 -3.12433 -3.10778 0.03680 -0.00055 -3.13916 0.95452 3.03522 -1.16768 -1.05816 1.02254 3.10283 3.08262 -1.11986 0.96043 1.05565 3.13858 -1.05918 -1.01249 1.07044 -3.12731 3.12160 -1.07866 1.00677 -0.00676 3.14139 3.12496 -0.01008 -0.00662 -3.13860 3.13194 -0.00004 -3.14107 -0.00602 -0.00045 3.13460 -3.13534 -0.00333 0.00723 3.13924 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -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 -0.00001 0.00001 0.00001 0.00008 0.00005 0.00007 -0.00009 -0.00009 -0.00010 0.00051 0.00052 0.00001 0.00002 0.00001 -0.00004 -0.00004 -0.00004 0.00016 0.00016 0.00016 0.00016 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 3.67303 3.09617 3.01400 3.01446 2.60860 2.77761 2.77568 2.32473 2.32469 2.76370 2.63738 2.63452 2.85892 2.05847 2.06407 2.85255 2.06398 2.06484 2.62069 2.04431 2.61884 2.04555 2.63499 2.63636 2.04295 2.04294 2.06481 2.06779 2.06503 2.06522 2.06700 2.06498 2.01077 2.05593 2.06068 1.76133 1.73688 1.78658 2.19541 2.16611 2.12906 2.14815 2.06762 2.06741 2.12699 2.03299 2.12267 1.95289 1.80248 1.88962 1.95197 1.95835 1.90109 1.87110 1.88870 1.88664 1.95288 1.95347 1.90845 2.07877 2.10371 2.10066 2.08458 2.08469 2.11392 2.07716 2.07714 2.12888 2.07805 2.10328 2.10183 2.07337 2.10724 2.10253 1.93463 1.89832 1.94820 1.89380 1.90074 1.88678 1.93348 1.90479 1.93582 1.89287 1.90222 1.89373 0.75143 -1.48265 2.97352 0.66188 2.86623 -1.62983 0.89214 -1.29592 -3.10221 0.81505 -2.36100 1.30309 -2.87791 -0.86396 -3.13741 -1.02815 1.03696 -0.03276 3.10978 3.10909 -0.03155 3.11274 -0.01895 0.00736 -3.12433 -3.10779 0.03679 -0.00056 -3.13917 0.95456 3.03526 -1.16764 -1.05812 1.02258 3.10287 3.08266 -1.11982 0.96046 1.05566 3.13859 -1.05917 -1.01247 1.07046 -3.12730 3.12162 -1.07864 1.00679 -0.00674 3.14139 3.12497 -0.01009 -0.00662 -3.13859 3.13194 -0.00004 -3.14108 -0.00602 -0.00047 3.13460 -3.13533 -0.00333 0.00724 3.13924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001907 0.000390 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.101688e-10 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 4 5 6 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 2 3 4 5 9 10 11 8 8 14 12 13 17 19 20 18 21 22 15 23 16 24 15 16 25 26 27 28 29 30 31 32 1.9437 1.6384 1.5949 1.5952 1.3804 1.4698 1.4688 1.2302 1.2302 1.4625 1.3956 1.3941 1.5129 1.0893 1.0923 1.5095 1.0922 1.0927 1.3868 1.0818 1.3858 1.0825 1.3944 1.3951 1.0811 1.0811 1.0926 1.0942 1.0928 1.0929 1.0938 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 6 6 7 3 3 12 4 4 4 17 17 19 5 5 5 18 18 21 9 9 15 9 9 16 8 8 15 12 12 14 13 13 14 10 10 10 27 27 28 11 11 11 30 30 31 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 9 10 11 7 14 14 12 13 13 17 19 20 19 20 20 18 21 22 21 22 22 15 23 23 16 24 24 15 16 16 14 25 25 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 115.2095 117.7969 118.0674 100.9164 99.5149 102.3634 125.7907 124.1102 121.9858 123.0801 118.4662 118.4537 121.8695 116.4802 121.6199 111.8923 103.2742 108.2675 111.8397 112.205 108.9248 107.2061 108.2148 108.0963 111.8916 111.9257 109.3464 119.1047 120.535 120.3579 119.4377 119.4434 121.1186 119.0127 119.0112 121.976 119.0637 120.509 120.4262 118.7955 120.7363 120.4659 110.846 108.7658 111.6239 108.5067 108.9045 108.1048 110.7802 109.1366 110.9145 108.4536 108.989 108.5029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 6 6 7 7 3 3 13 13 3 3 12 12 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 9 9 23 23 9 9 24 24 8 8 16 16 8 8 15 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 3 3 4 4 4 5 5 5 9 9 10 10 10 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 9 9 9 10 10 10 11 11 11 12 13 17 19 20 18 21 22 15 16 15 16 15 23 15 23 16 24 16 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 25 14 25 14 26 14 26 12 25 12 25 13 26 13 43.0545 -84.9501 170.3697 37.9183 164.22 -93.3866 51.1208 -74.2455 -177.7379 46.6697 -135.3049 74.6609 -164.8929 -49.5022 -179.7582 -58.9068 59.4158 -1.8862 178.1681 178.1286 -1.8171 178.3465 -1.0863 0.4221 -179.0107 -178.0624 2.1085 -0.0317 -179.8608 54.6898 173.9052 -66.903 -60.6279 58.5875 177.7792 176.6212 -64.1634 55.0284 60.4842 179.8273 -60.6865 -58.0112 61.3319 -179.1818 178.8545 -61.8024 57.6838 -0.387 179.9883 179.0468 -0.5778 -0.3795 -179.8284 179.4467 -0.0022 -179.9699 -0.3449 -0.0259 179.5991 -179.6415 -0.191 0.4145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0332780479 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 0 277.14946099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;8;3;4;5;6;7;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5885,-.2074,-1.8322;-1.7508,-.1301,.0766;-.4958,-.7523,.904;-1.8703,1.3049,.7459;-2.9445,-.9211,.7597;5.2517,1.5144,.1757;5.4588,-.3481,-.8424;4.8104,.4618,-.2223;.8,-.4304,.6052;-2.5401,2.4131,.1068;-3.3223,-2.2547,.3497;1.3596,.7305,1.1203;1.5428,-1.3005,-.1799;3.4207,.1524,.0622;2.6814,1.0263,.846;2.8673,-1.0127,-.4494;-4.0378,2.2412,.0659;-4.773,-2.2655,-.0552;-2.2632,3.2797,.7047;-2.1299,2.5508,-.8956;-2.6906,-2.5962,-.474;-3.1404,-2.9085,1.2032;.7762,1.3945,1.7435;1.0924,-2.2032,-.5695;3.1182,1.9285,1.249;3.4468,-1.6925,-1.0571;-4.45,2.0623,1.0591;-4.4849,3.1577,-.3212;-4.3427,1.4273,-.5927;-4.9466,-1.6404,-.9322;-5.0677,-3.285,-.3075;-5.4196,-1.9218,.7534; 0.000000 1.917329 0.000000 2.996316 1.626840 0.000000 3.002204 1.587924 2.479172 0.000000 3.010987 1.586525 2.458704 2.471713 0.000000 7.333798 7.193662 6.221069 7.147804 8.570255 0.000000 7.117883 7.271210 6.218571 7.679235 8.573784 2.132712 0.000000 6.632215 6.594667 5.558679 6.802967 7.938220 1.208755 1.208647 0.000000 3.419906 2.622232 1.368213 3.187731 3.779634 4.876894 4.879210 4.191001 0.000000 3.395904 2.663039 3.851517 1.443993 3.421536 7.843684 8.515102 7.612207 4.414747 0.000000 3.458103 2.656708 3.248625 3.864756 1.445434 9.367463 9.064434 8.593496 4.515157 4.739136 0.000000 4.276525 3.391827 2.384945 3.301863 4.624157 4.081052 4.671101 3.712581 1.387895 4.366437 5.605841 0.000000 3.705478 3.504797 2.373048 4.392556 4.600272 4.669623 4.084201 3.712770 1.387482 5.526560 4.986040 2.418457 0.000000 5.367547 5.179217 4.106821 5.458026 6.492611 2.284819 2.285340 1.451936 2.739067 6.375202 7.165523 2.387858 2.386585 0.000000 5.189142 4.644728 3.641607 4.561280 5.953995 2.700724 3.529015 2.448057 2.391586 5.452805 6.859711 1.381976 2.786164 1.387319 0.000000 4.734479 4.731046 3.634589 5.407868 5.936935 3.530155 2.704034 2.449765 2.392709 6.425355 6.363393 2.788551 1.381941 1.387589 2.422865 0.000000 3.949382 3.294483 4.712644 2.457049 3.417162 9.318503 9.885092 9.029990 5.552715 1.508129 4.561328 5.703148 6.614184 7.745457 6.872546 7.650763 0.000000 4.187463 3.702866 4.637313 4.670728 2.411452 10.716148 10.439672 9.965409 5.904445 5.186684 1.506243 6.925835 6.390403 8.543848 8.198582 7.752442 4.567877 0.000000 4.364705 3.504802 4.406826 2.013884 4.256048 7.737509 8.670837 7.670461 4.812262 1.088611 5.645990 4.449239 6.020471 6.519127 5.435661 6.788114 2.153057 6.133979 0.000000 2.962807 2.876871 4.101140 2.077034 3.931637 7.530596 8.123766 7.279153 4.441237 1.091725 5.105456 4.422024 5.369732 6.122024 5.339107 6.153885 2.158775 5.557801 1.763434 0.000000 2.960751 2.695931 3.180581 4.168906 2.095738 8.966578 8.461868 8.104387 4.247324 5.045094 1.092713 5.478424 4.437097 6.722408 6.612389 5.779214 5.050413 2.149672 6.008141 5.194613 0.000000 4.349501 3.304483 3.425325 4.424415 2.045672 9.541755 9.202541 8.752569 4.693136 5.466450 1.090362 5.787875 5.141165 7.329341 7.035901 6.512941 5.349588 2.159265 6.269911 5.935499 1.764242 0.000000 4.576404 3.389455 2.632726 2.829691 4.491462 4.743597 5.625807 4.583562 2.150907 3.835894 5.661874 1.081410 3.398457 3.370814 2.137872 3.869843 5.167775 6.886570 3.724409 4.092358 5.732488 5.843599 0.000000 3.572825 3.577560 2.607434 4.776463 4.439217 5.628077 4.751964 4.587645 2.146637 5.912886 4.509681 3.396082 1.081472 3.371761 3.867588 2.140580 6.817283 5.888289 6.553266 5.752428 3.804618 4.642920 4.288671 0.000000 6.017329 5.414673 4.512878 5.052358 6.716753 2.423864 3.877518 2.679471 3.369357 5.792647 7.732200 2.131706 3.866409 2.157357 1.080261 3.405528 7.259820 9.031117 5.575025 5.703393 7.561949 7.910009 2.452410 4.947810 0.000000 5.306674 5.544482 4.502647 6.364469 6.689067 3.880926 2.429331 2.682791 3.370666 7.352064 6.936544 3.868891 2.132646 2.158048 3.405819 1.080354 8.529610 8.300468 7.773682 7.009407 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163.37536 189.20832 1-A. 7.7472 0.0337 -1.9977 8.0007 -151.6215 -103.3800 -126.9497 1.3217 3.7446 1.4307 -24.3044 23.9370 0.3674 1.3217 3.7446 1.4307 352.6053 11.3802 -12.9148 41.9939 -20.8964 -32.8698 -12.1596 6.4579 -3.6635 12.3036 -8970.7257 -1264.2147 -625.6196 -5.6549 119.6935 31.6867 3.4533 -44.8230 0.2308 -1361.3525 -1322.1276 -331.7279 48.4353 -6.9525 -10.2756 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.14946099999986 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7.120594 5.996125 4.969668 2.497780 4.301618 0.000000 4.848495 3.673124 4.841762 2.700769 3.389454 10.020571 10.671495 9.737762 5.913146 2.158513 4.669279 6.009370 7.164703 8.366534 7.336961 8.311130 1.092649 4.840832 2.524716 3.079588 5.041381 5.443785 5.244196 7.356986 7.696201 9.279656 0.000000 4.890173 4.362619 5.767264 3.400863 4.482490 10.279563 11.173025 10.152420 6.648403 2.133364 5.704047 6.487644 7.969675 8.865541 7.712099 8.997594 1.094228 6.062720 2.481381 2.524021 5.770891 6.540092 5.591211 8.293687 7.898102 10.011800 1.774888 0.000000 3.676450 3.152492 4.693461 2.806149 2.980326 9.899409 10.482690 9.580555 5.753142 2.168270 4.037062 5.925196 6.946090 8.208332 7.240845 8.100544 1.092765 4.452124 3.081108 2.509632 4.026397 4.943934 5.243428 7.098659 7.647188 9.039167 1.778121 1.770489 0.000000 5.073141 4.182891 4.993716 4.878258 2.652739 11.217147 11.048278 10.498178 6.342582 5.379536 2.154885 7.268805 6.960382 9.047994 8.595397 8.336694 4.618596 1.092870 6.245501 5.873192 2.506900 3.075161 7.103492 6.513556 9.386528 8.964470 4.356471 5.463472 3.884415 0.000000 5.562419 4.782112 5.141702 5.827021 3.352331 11.195184 10.686465 10.324424 6.374314 6.623807 2.134846 7.533417 6.636724 8.924397 8.744655 7.984956 6.131678 1.093811 7.496976 7.040686 2.503429 2.507187 7.621581 5.950209 9.661754 8.421182 5.905389 7.058470 5.400758 1.774136 0.000000 5.527849 4.188817 4.411231 4.861221 2.656332 10.626138 10.277114 9.819606 5.731793 5.743260 2.156463 6.803437 6.177294 8.384578 8.076195 7.554966 5.290792 1.092739 6.447529 6.388371 3.075572 2.507608 6.792446 5.620544 8.946310 8.103939 4.821234 6.274250 4.832009 1.779217 1.774580 0.000000 C10H14NO5PS 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 0 277.14946099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;8;3;4;5;6;7;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4509,.3758,2.022;1.7011,.0991,.1144;.4723,-.6732,-.6458;1.8644,1.3891,-.8092;2.9198,-.8155,-.3578;-5.4597,1.2375,.094;-5.7307,-.9085,.1099;-5.0177,.0911,.0331;-.8735,-.4343,-.4531;2.6017,2.5977,-.4141;3.1464,-2.1567,.1965;-1.3962,.8596,-.4296;-1.6919,-1.5556,-.3252;-3.5769,-.0923,-.1383;-2.7625,1.0323,-.2663;-3.0587,-1.3872,-.1701;4.0989,2.3857,-.4609;4.3786,-2.7145,-.4738;2.2745,3.3394,-1.1417;2.2583,2.8993,.578;3.278,-2.0619,1.2766;2.2607,-2.7628,-.0084;-.7469,1.7169,-.5463;-1.2487,-2.543,-.346;-3.1916,2.0243,-.2446;-3.7125,-2.2419,-.0663;4.4104,2.0278,-1.4451;4.596,3.3407,-.2653;4.4282,1.6702,.2966;5.2482,-2.0837,-.2734;4.5788,-3.7153,-.0804;4.2349,-2.789,-1.5545; 0.6922878 0.1622336 0.1445319 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= 507 507 507 507 507 MxSgAt= 32 MxSgA2= 32. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 496 RedAO= T EigKep= 1.08D-06 NBF= 496 NBsUse= 496 1.00D-06 EigRej= -1.00D+00 NBFU= 496 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= 507 507 507 507 507 MxSgAt= 32 MxSgA2= 32. 1 3.04799438e+00 1.32746314e-02 -7.85967191e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001156402 -0.000378562 -0.014854246 -0.001853812 -0.001001877 0.005904229 -0.007256526 -0.004910467 0.005173078 0.004208360 -0.001393341 0.005522739 -0.001770279 0.005037139 0.003230318 0.012799221 0.026972022 0.009698394 0.017902609 -0.020161718 -0.016173233 -0.018893324 -0.004240431 0.003963842 0.008668812 0.001773575 -0.001327985 -0.003749586 0.010813283 -0.003906808 -0.002291209 -0.012159840 -0.001817679 -0.001164461 0.003789760 0.004165458 -0.000572670 -0.005207873 -0.001331217 -0.004506292 -0.001184174 0.001021487 -0.000297815 0.005420621 0.002966003 0.000654915 -0.004891461 -0.003583383 -0.004141513 0.000193645 -0.000579326 -0.003436973 0.000018860 -0.001269048 0.001022928 -0.000037298 0.001619116 0.001118398 -0.000787807 -0.000493741 0.000877063 0.001463530 0.000128509 0.000496317 0.000555841 0.001742374 -0.001958215 -0.000586488 -0.000298034 -0.001623127 0.000022027 0.000251840 0.002116433 0.000011922 -0.000652506 0.001912619 0.000924349 -0.000137957 0.000457624 -0.000868149 0.002095438 -0.000637530 0.002315343 -0.000996235 0.000317829 -0.001720228 -0.000474485 0.000613854 0.001540565 -0.000908026 -0.000298167 -0.002468641 -0.000414728 0.000128115 0.001145876 0.001735809 0.026972022 0.005995834 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1560.22636891311 -1560.22637178755 -0.000002874438 -1560.22637179590 -0.000000008354 -1560.22637181676 -0.000000020856 -1560.22637181817 -0.000000001412 -1560.22637181826 -0.000000000086 -1560.22637181828 -0.000000000028 -1560.22637181828 0.000000000002 -1560.22637181834 -0.000000000053 -1560.22637182 9 1.555941768971e+03 -6.962975891840e+03 2.204002301009e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246186420 LenY= 4245921710 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) PT188186.800S 2024-05-16T21:40:13.000 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 S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H -0.159000 -0.081969 -0.075841 -0.095342 -0.021476 -0.076408 -0.081582 -0.152328 0.032008 -0.286076 -0.140258 -0.155775 -0.342482 -0.043167 -0.033080 0.143212 -0.463837 -0.525970 0.187951 0.201400 0.212597 0.196336 0.185771 0.183915 0.186754 0.187693 0.168301 0.166367 0.187451 0.166454 0.164163 0.164217 -0.00000 -88.81943 -77.21759 -19.18699 -19.17301 -19.17297 -19.16860 -19.16740 -14.56783 -10.27302 -10.24504 -10.23652 -10.23513 -10.20962 -10.20933 -10.20055 -10.19934 -10.16354 -10.16332 -7.90741 -6.69755 -5.87184 -5.86403 -5.86390 -4.86016 -4.85932 -4.85782 -1.24906 -1.11926 -1.07324 -1.06904 -1.05033 -0.90099 -0.82295 -0.78996 -0.78357 -0.76573 -0.74107 -0.71538 -0.66539 -0.64978 -0.63082 -0.62601 -0.58748 -0.57736 -0.55297 -0.54924 -0.54160 -0.53335 -0.50277 -0.49251 -0.48303 -0.48077 -0.47152 -0.45543 -0.45194 -0.43738 -0.43405 -0.42145 -0.40462 -0.39605 -0.39012 -0.38581 -0.38435 -0.37398 -0.36140 -0.35625 -0.34101 -0.33700 -0.33587 -0.32983 -0.32631 -0.31502 -0.28732 -0.27809 -0.26015 -0.25853 -0.11166 -0.03955 -0.01690 -0.00184 0.01145 0.01514 0.01907 0.02597 0.02911 0.03086 0.03311 0.03687 0.04400 0.05028 0.05285 0.05617 0.05739 0.06155 0.06406 0.07645 0.07818 0.07867 0.08316 0.08386 0.08726 0.08939 0.10038 0.10178 0.10491 0.10689 0.11120 0.11411 0.11985 0.12315 0.13017 0.13239 0.13399 0.14067 0.14275 0.14463 0.14730 0.15107 0.15544 0.15679 0.16177 0.16402 0.16904 0.17624 0.17798 0.18149 0.18294 0.18566 0.18847 0.19577 0.19801 0.19989 0.20550 0.20686 0.21504 0.21677 0.21898 0.22128 0.22592 0.22745 0.23034 0.23251 0.24296 0.24442 0.24759 0.25318 0.25525 0.26107 0.26263 0.26646 0.27049 0.27361 0.27449 0.27894 0.28428 0.28569 0.29346 0.29571 0.30111 0.30652 0.30895 0.31565 0.31944 0.32276 0.32660 0.33131 0.33558 0.34488 0.34964 0.35525 0.35925 0.36642 0.36878 0.37258 0.38007 0.38476 0.39242 0.40054 0.40386 0.41405 0.42169 0.42594 0.43145 0.43730 0.43778 0.44450 0.45707 0.46385 0.47863 0.48898 0.49918 0.50227 0.51284 0.52132 0.52392 0.54163 0.54516 0.55149 0.55369 0.56226 0.56369 0.57104 0.58354 0.59423 0.60120 0.60484 0.61753 0.62685 0.63759 0.64102 0.64180 0.64878 0.65177 0.65763 0.65910 0.66882 0.67920 0.68409 0.68964 0.69333 0.70741 0.71381 0.71740 0.72235 0.72667 0.73725 0.74414 0.75519 0.76211 0.78154 0.79771 0.81624 0.82085 0.83442 0.84102 0.85016 0.85521 0.86012 0.86701 0.87752 0.88513 0.89045 0.89765 0.91436 0.92311 0.92789 0.94194 0.94771 0.95244 0.96142 0.97623 0.98321 0.99151 1.01191 1.02435 1.03664 1.03921 1.04369 1.05600 1.06280 1.07758 1.08444 1.10162 1.10780 1.11285 1.11635 1.14253 1.15607 1.17163 1.17521 1.18377 1.19751 1.20426 1.21660 1.22958 1.23785 1.24898 1.25898 1.26398 1.27384 1.29462 1.30565 1.32023 1.34382 1.35372 1.39871 1.41552 1.44991 1.45671 1.46306 1.47537 1.48825 1.50147 1.52078 1.53300 1.53710 1.54265 1.55064 1.55831 1.56270 1.56525 1.57617 1.57851 1.59185 1.59902 1.60114 1.61076 1.62350 1.62969 1.63592 1.64496 1.65562 1.66047 1.67954 1.68950 1.70606 1.71181 1.72530 1.73591 1.74941 1.75890 1.76120 1.77423 1.78951 1.79811 1.81781 1.82213 1.83463 1.83950 1.84090 1.85080 1.87041 1.87685 1.89897 1.91503 1.91735 1.93180 1.93872 1.95912 1.97715 1.98646 2.00182 2.01376 2.02515 2.03647 2.04665 2.05729 2.06812 2.07265 2.07763 2.10410 2.12817 2.17600 2.18871 2.20501 2.25525 2.25818 2.26634 2.28306 2.28557 2.31806 2.32574 2.34041 2.40493 2.41626 2.46021 2.46450 2.47231 2.47618 2.48836 2.49040 2.49999 2.50593 2.55873 2.57592 2.58453 2.59149 2.61651 2.62038 2.64167 2.64325 2.64505 2.65004 2.65444 2.68782 2.69679 2.70751 2.71392 2.73418 2.74844 2.75916 2.76707 2.77085 2.77782 2.78986 2.79694 2.80148 2.80786 2.83566 2.84928 2.85090 2.86568 2.87623 2.87940 2.89810 2.90148 2.90840 2.92114 2.93652 2.95817 2.98579 3.01850 3.03352 3.05486 3.06639 3.08701 3.10377 3.10758 3.17751 3.18348 3.25227 3.25479 3.27647 3.28954 3.31372 3.34877 3.35760 3.41896 3.43655 3.46410 3.49702 3.52746 3.61561 3.63369 3.67769 3.76375 3.80488 3.80608 3.81016 3.81247 3.81859 3.82012 3.82966 3.83948 3.96230 3.98007 3.99037 4.14070 4.14515 4.17711 4.22238 4.22770 4.51945 4.71918 4.82490 4.97276 5.00112 5.04518 5.05063 5.07111 5.09196 5.10704 5.12985 5.15892 5.18735 5.43962 5.50049 5.64673 5.74701 6.24041 7.24347 7.99667 13.96531 13.98963 14.03965 17.37485 17.38806 17.50391 23.57114 23.84914 23.85696 23.90339 23.93870 23.97129 23.97627 24.02306 24.09654 24.17418 35.38634 49.88034 49.89033 49.89855 49.92355 49.98768 163.36352 189.19955 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 S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H -0.174475 0.072276 -0.065610 -0.117638 -0.087510 -0.080863 -0.085678 -0.159835 -0.112574 -0.036006 -0.238085 0.344071 -0.678997 0.051370 -0.320398 0.172533 -0.573695 -0.484024 0.186346 0.194082 0.212491 0.204508 0.205851 0.180352 0.189465 0.190055 0.168699 0.168325 0.180376 0.163352 0.168836 0.162399 -0.00000 3.31621032e+00 -3.50225667e-01 -8.64385711e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.4290 -0.8902 -2.1970 8.7560 -155.0515 -99.8391 -129.6103 3.1289 0.8958 -3.1041 -26.8845 28.3278 -1.4433 3.1289 0.8958 -3.1041 383.4762 -0.6203 -16.4042 51.4340 -18.5267 -17.2763 -13.5274 -0.0789 -9.8647 -6.2955 -9326.8124 -1451.4628 -600.4223 43.2358 54.0798 34.8895 -25.8749 -45.7492 -5.5780 -1390.6733 -1330.6308 -378.4528 -28.1384 -9.0903 -9.1877 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1560.2263718 6.095E-9 4.488E-6 -20.0076565,20.8694211,-0.8617646,-2.428039,-0.0156233,3.0189993 C01 [X(C10H14N1O5P1S1)] -3.3413874 -0.3796225 0.7470531 0.000002063 -0.000006479 -0.000002060 -0.000000050 -0.000009310 -0.000000860 -0.000005167 0.000004034 0.000000199 0.000002395 0.000006112 -0.000003038 0.000001617 -0.000001682 0.000000460 -0.000001294 0.000002675 -0.000000158 0.000000135 0.000004608 0.000005179 0.000003039 0.000004198 0.000002090 0.000003627 0.000001354 0.000001933 -0.000003997 -0.000002722 -0.000009590 0.000001346 -0.000004961 0.000004100 -0.000000594 0.000002352 -0.000002676 -0.000001928 0.000001820 0.000005998 -0.000003075 0.000001070 0.000002433 -0.000000712 0.000003747 -0.000001385 0.000003239 0.000004152 0.000006215 -0.000001607 -0.000000998 -0.000009195 0.000002101 0.000001410 0.000006773 -0.000002845 0.000002072 -0.000010987 -0.000001614 -0.000002523 -0.000010028 0.000001167 -0.000005275 0.000005044 0.000001868 -0.000002805 0.000007811 -0.000001656 0.000002050 -0.000003942 0.000001959 0.000001593 0.000009173 -0.000001279 0.000003133 -0.000004643 0.000001113 0.000002543 0.000009198 -0.000002179 0.000001363 -0.000008260 -0.000001863 -0.000002338 -0.000013069 -0.000001354 -0.000004342 -0.000006856 0.000001084 -0.000004297 0.000003555 0.000003518 -0.000003824 0.000009698 0.000000943 0.000001269 0.000006886 277.14946099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;8;3;4;5;6;7;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5033,.5059,-2.1029;-1.8129,.1612,-.2153;-.6079,-.6384,.5549;-2.006,1.4174,.7483;-3.0451,-.7693,.1855;5.343,1.2953,.07;5.6159,-.8488,-.0142;4.9001,.1476,.076;.7431,-.3932,.4131;-2.7314,2.6397,.3738;-3.2533,-2.0896,-.4233;1.2654,.9005,.4523;1.5659,-1.5096,.2708;3.4548,-.0413,.1956;2.636,1.0784,.3381;2.9368,-1.3363,.1647;-4.2292,2.4267,.3661;-4.5054,-2.6706,.1877;-2.4277,3.3547,1.1375;-2.3573,2.9764,-.5955;-3.3511,-1.9562,-1.5029;-2.374,-2.7031,-.2125;.612,1.7533,.5792;1.123,-2.4969,.2424;3.0648,2.0704,.3654;3.5941,-2.187,.0509;-4.571,2.0339,1.3267;-4.7206,3.3883,.1894;-4.534,1.7389,-.4264;-5.3688,-2.0326,-.0171;-4.6925,-3.6566,-.2473;-4.3955,-2.7838,1.269; Gaussian 16 GINC-HAMILTON28 APULGAR Optimization Parathion CONF61 octanol EM64L-G16RevC.01 90 C1[X(C10H14NO5PS)] 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 0 277.14946099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;8;3;4;5;6;7;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5033,.5059,-2.1029;-1.8129,.1612,-.2153;-.6079,-.6384,.5549;-2.006,1.4174,.7483;-3.0451,-.7693,.1855;5.343,1.2953,.07;5.6159,-.8488,-.0142;4.9001,.1476,.076;.7431,-.3932,.4131;-2.7314,2.6397,.3738;-3.2533,-2.0896,-.4233;1.2654,.9005,.4523;1.5659,-1.5096,.2708;3.4548,-.0413,.1956;2.636,1.0784,.3381;2.9368,-1.3363,.1647;-4.2292,2.4267,.3661;-4.5054,-2.6706,.1877;-2.4277,3.3547,1.1375;-2.3573,2.9764,-.5955;-3.3511,-1.9562,-1.5029;-2.374,-2.7031,-.2125;.612,1.7533,.5792;1.123,-2.4969,.2424;3.0648,2.0704,.3654;3.5941,-2.187,.0509;-4.571,2.0339,1.3267;-4.7206,3.3883,.1894;-4.534,1.7389,-.4264;-5.3688,-2.0326,-.0171;-4.6925,-3.6566,-.2473;-4.3955,-2.7838,1.269; Optimization Parathion CONF61 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 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new2/Parathion/gaussian/octanol/CONF61/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 4 5 6 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 2 3 4 5 9 10 11 8 8 14 12 13 17 19 20 18 21 22 15 23 16 24 15 16 25 26 27 28 29 30 31 32 1.9437 1.6384 1.5949 1.5952 1.3804 1.4698 1.4688 1.2302 1.2302 1.4625 1.3956 1.3941 1.5129 1.0893 1.0923 1.5095 1.0922 1.0927 1.3868 1.0818 1.3858 1.0825 1.3944 1.3951 1.0811 1.0811 1.0926 1.0942 1.0928 1.0929 1.0938 1.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 3 3 4 2 2 2 6 6 7 3 3 12 4 4 4 17 17 19 5 5 5 18 18 21 9 9 15 9 9 16 8 8 15 12 12 14 13 13 14 10 10 10 27 27 28 11 11 11 30 30 31 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 9 10 11 7 14 14 12 13 13 17 19 20 19 20 20 18 21 22 21 22 22 15 23 23 16 24 24 15 16 16 14 25 25 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 115.2095 117.7969 118.0674 100.9164 99.5149 102.3634 125.7907 124.1102 121.9858 123.0801 118.4662 118.4537 121.8695 116.4802 121.6199 111.8923 103.2742 108.2675 111.8397 112.205 108.9248 107.2061 108.2148 108.0963 111.8916 111.9257 109.3464 119.1047 120.535 120.3579 119.4377 119.4434 121.1186 119.0127 119.0112 121.976 119.0637 120.509 120.4262 118.7955 120.7363 120.4659 110.846 108.7658 111.6239 108.5067 108.9045 108.1048 110.7802 109.1366 110.9145 108.4536 108.989 108.5029 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 6 6 7 7 3 3 13 13 3 3 12 12 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 9 9 23 23 9 9 24 24 8 8 16 16 8 8 15 15 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 3 3 4 4 4 5 5 5 9 9 10 10 10 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 9 9 9 10 10 10 11 11 11 12 13 17 19 20 18 21 22 15 16 15 16 15 23 15 23 16 24 16 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 25 14 25 14 26 14 26 12 25 12 25 13 26 13 26 43.0545 -84.9501 170.3697 37.9183 164.22 -93.3866 51.1208 -74.2455 -177.7379 46.6697 -135.3049 74.6609 -164.8929 -49.5022 -179.7582 -58.9068 59.4158 -1.8862 178.1681 178.1286 -1.8171 178.3465 -1.0863 0.4221 -179.0107 -178.0624 2.1085 -0.0317 -179.8608 54.6898 173.9052 -66.903 -60.6279 58.5875 177.7792 176.6212 -64.1634 55.0284 60.4842 179.8273 -60.6865 -58.0112 61.3319 -179.1818 178.8545 -61.8024 57.6838 -0.387 179.9883 179.0468 -0.5778 -0.3795 -179.8284 179.4467 -0.0022 -179.9699 -0.3449 -0.0259 179.5991 -179.6415 -0.191 0.4145 179.865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00012 0.00118 0.00126 0.00262 0.00274 0.00321 0.00343 0.00547 0.00914 0.01546 0.01650 0.01751 0.01932 0.02097 0.02338 0.02747 0.02916 0.02963 0.04298 0.04307 0.04433 0.04442 0.04479 0.04545 0.06083 0.06249 0.09403 0.09469 0.10827 0.10953 0.11031 0.11143 0.11379 0.11967 0.12166 0.12213 0.12338 0.12421 0.12571 0.12881 0.13156 0.13296 0.13431 0.14640 0.15754 0.16528 0.16759 0.16977 0.17518 0.17810 0.19086 0.19875 0.22374 0.23156 0.23779 0.23996 0.24334 0.26945 0.27090 0.27393 0.29553 0.30179 0.31524 0.31888 0.33236 0.33475 0.33520 0.33531 0.33566 0.33699 0.34228 0.34305 0.34782 0.35005 0.35243 0.35746 0.36304 0.36429 0.37083 0.37634 0.38091 0.40804 0.41525 0.42396 0.46404 0.46793 0.47390 0.51906 0.52675 0.74365 Angle between quadratic step and forces= 80.83 degrees. 1 2 3 0.00368860 0.00000678 0.00000000 0.00000451 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.67303 3.09619 3.01399 3.01446 2.60858 2.77760 2.77567 2.32473 2.32469 2.76370 2.63738 2.63453 2.85892 2.05847 2.06407 2.85255 2.06398 2.06484 2.62069 2.04430 2.61883 2.04555 2.63498 2.63636 2.04295 2.04294 2.06481 2.06779 2.06503 2.06522 2.06700 2.06498 2.01078 2.05594 2.06066 1.76132 1.73686 1.78658 2.19546 2.16613 2.12905 2.14815 2.06763 2.06741 2.12702 2.03296 2.12267 1.95289 1.80247 1.88962 1.95197 1.95835 1.90110 1.87110 1.88870 1.88664 1.95288 1.95347 1.90846 2.07877 2.10373 2.10064 2.08458 2.08468 2.11392 2.07716 2.07714 2.12888 2.07805 2.10328 2.10183 2.07337 2.10725 2.10253 1.93463 1.89832 1.94820 1.89380 1.90074 1.88678 1.93348 1.90479 1.93582 1.89287 1.90222 1.89373 0.75144 -1.48266 2.97351 0.66180 2.86618 -1.62990 0.89223 -1.29583 -3.10211 0.81454 -2.36152 1.30308 -2.87792 -0.86398 -3.13737 -1.02812 1.03700 -0.03292 3.10962 3.10893 -0.03171 3.11273 -0.01896 0.00737 -3.12433 -3.10778 0.03680 -0.00055 -3.13916 0.95452 3.03522 -1.16768 -1.05816 1.02254 3.10283 3.08262 -1.11986 0.96043 1.05565 3.13858 -1.05918 -1.01249 1.07044 -3.12731 3.12160 -1.07866 1.00677 -0.00676 3.14139 3.12496 -0.01008 -0.00662 -3.13860 3.13194 -0.00004 -3.14107 -0.00602 -0.00045 3.13460 -3.13534 -0.00333 0.00723 3.13924 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00005 -0.00002 0.00016 -0.00000 0.00000 -0.00002 -0.00002 0.00008 -0.00002 -0.00005 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00005 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00012 -0.00011 0.00009 0.00006 0.00011 0.00001 -0.00063 -0.00009 0.00008 0.00002 -0.00001 -0.00001 -0.00034 0.00027 0.00006 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00015 0.00016 -0.00005 0.00003 0.00002 -0.00002 -0.00002 0.00004 -0.00004 0.00005 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00013 0.00003 -0.00001 0.00028 0.00010 0.00024 -0.00024 -0.00023 -0.00032 0.00485 0.00487 -0.00010 -0.00010 -0.00011 0.00018 0.00017 0.00019 0.00083 0.00081 0.00083 0.00082 0.00002 0.00002 -0.00000 -0.00001 -0.00007 -0.00004 -0.00006 -0.00003 0.00016 0.00016 0.00016 0.00014 0.00014 0.00014 0.00017 0.00018 0.00017 0.00017 0.00018 0.00016 0.00019 0.00020 0.00019 0.00016 0.00017 0.00015 0.00009 -0.00002 0.00010 -0.00002 0.00002 0.00004 -0.00000 0.00002 -0.00014 -0.00003 -0.00013 -0.00002 0.00009 0.00007 0.00007 0.00005 0.00002 -0.00003 0.00005 -0.00002 0.00016 -0.00000 0.00000 -0.00002 -0.00002 0.00008 -0.00002 -0.00005 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00005 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00012 -0.00011 0.00009 0.00006 0.00011 0.00001 -0.00063 -0.00009 0.00008 0.00002 -0.00001 -0.00001 -0.00034 0.00027 0.00006 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00015 0.00016 -0.00005 0.00003 0.00002 -0.00002 -0.00002 0.00004 -0.00004 0.00005 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00013 0.00003 -0.00001 0.00028 0.00010 0.00024 -0.00024 -0.00023 -0.00032 0.00485 0.00487 -0.00010 -0.00010 -0.00011 0.00018 0.00017 0.00019 0.00083 0.00081 0.00083 0.00082 0.00002 0.00002 -0.00000 -0.00001 -0.00007 -0.00004 -0.00006 -0.00003 0.00016 0.00016 0.00016 0.00014 0.00014 0.00014 0.00017 0.00018 0.00017 0.00017 0.00018 0.00016 0.00019 0.00020 0.00019 0.00016 0.00017 0.00015 0.00009 -0.00002 0.00010 -0.00002 0.00002 0.00004 -0.00000 0.00002 -0.00014 -0.00003 -0.00013 -0.00002 0.00009 0.00007 0.00007 0.00005 3.67305 3.09615 3.01404 3.01444 2.60874 2.77760 2.77567 2.32471 2.32467 2.76377 2.63736 2.63448 2.85892 2.05848 2.06407 2.85255 2.06398 2.06484 2.62069 2.04432 2.61888 2.04555 2.63500 2.63635 2.04295 2.04293 2.06481 2.06779 2.06502 2.06522 2.06700 2.06498 2.01067 2.05583 2.06075 1.76138 1.73698 1.78658 2.19483 2.16604 2.12913 2.14817 2.06762 2.06739 2.12668 2.03324 2.12273 1.95291 1.80248 1.88962 1.95196 1.95834 1.90108 1.87107 1.88870 1.88664 1.95288 1.95348 1.90847 2.07876 2.10358 2.10080 2.08453 2.08471 2.11393 2.07714 2.07712 2.12892 2.07801 2.10332 2.10183 2.07336 2.10725 2.10253 1.93464 1.89831 1.94821 1.89380 1.90073 1.88678 1.93349 1.90479 1.93582 1.89288 1.90222 1.89372 0.75131 -1.48262 2.97350 0.66208 2.86628 -1.62966 0.89199 -1.29606 -3.10243 0.81939 -2.35665 1.30298 -2.87802 -0.86409 -3.13719 -1.02795 1.03719 -0.03209 3.11043 3.10976 -0.03090 3.11276 -0.01894 0.00737 -3.12433 -3.10784 0.03676 -0.00061 -3.13920 0.95467 3.03538 -1.16752 -1.05802 1.02269 3.10297 3.08279 -1.11969 0.96060 1.05582 3.13876 -1.05901 -1.01230 1.07064 -3.12713 3.12176 -1.07849 1.00693 -0.00666 3.14137 3.12505 -0.01010 -0.00660 -3.13856 3.13193 -0.00002 -3.14121 -0.00605 -0.00058 3.13458 -3.13525 -0.00327 0.00730 3.13929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.018238 0.003689 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.256906e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 4 5 6 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 2 3 4 5 9 10 11 8 8 14 12 13 17 19 20 18 21 22 15 23 16 24 15 16 25 26 27 28 29 30 31 32 1.9437 1.6384 1.5949 1.5952 1.3804 1.4698 1.4688 1.2302 1.2302 1.4625 1.3956 1.3941 1.5129 1.0893 1.0923 1.5095 1.0922 1.0927 1.3868 1.0818 1.3858 1.0825 1.3944 1.3951 1.0811 1.0811 1.0926 1.0942 1.0928 1.0929 1.0938 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 6 6 7 3 3 12 4 4 4 17 17 19 5 5 5 18 18 21 9 9 15 9 9 16 8 8 15 12 12 14 13 13 14 10 10 10 27 27 28 11 11 11 30 30 31 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 9 10 11 7 14 14 12 13 13 17 19 20 19 20 20 18 21 22 21 22 22 15 23 23 16 24 24 15 16 16 14 25 25 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 115.2095 117.7969 118.0674 100.9164 99.5149 102.3634 125.7907 124.1102 121.9858 123.0801 118.4662 118.4537 121.8695 116.4802 121.6199 111.8923 103.2742 108.2675 111.8397 112.205 108.9248 107.2061 108.2148 108.0963 111.8916 111.9257 109.3464 119.1047 120.535 120.3579 119.4377 119.4434 121.1186 119.0127 119.0112 121.976 119.0637 120.509 120.4262 118.7955 120.7363 120.4659 110.846 108.7658 111.6239 108.5067 108.9045 108.1048 110.7802 109.1366 110.9145 108.4536 108.989 108.5029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 6 6 7 7 3 3 13 13 3 3 12 12 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 9 9 23 23 9 9 24 24 8 8 16 16 8 8 15 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 3 3 4 4 4 5 5 5 9 9 10 10 10 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 9 9 9 10 10 10 11 11 11 12 13 17 19 20 18 21 22 15 16 15 16 15 23 15 23 16 24 16 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 25 14 25 14 26 14 26 12 25 12 25 13 26 13 43.0545 -84.9501 170.3697 37.9183 164.22 -93.3866 51.1208 -74.2455 -177.7379 46.6697 -135.3049 74.6609 -164.8929 -49.5022 -179.7582 -58.9068 59.4158 -1.8862 178.1681 178.1286 -1.8171 178.3465 -1.0863 0.4221 -179.0107 -178.0624 2.1085 -0.0317 -179.8608 54.6898 173.9052 -66.903 -60.6279 58.5875 177.7792 176.6212 -64.1634 55.0284 60.4842 179.8273 -60.6865 -58.0112 61.3319 -179.1818 178.8545 -61.8024 57.6838 -0.387 179.9883 179.0468 -0.5778 -0.3795 -179.8284 179.4467 -0.0022 -179.9699 -0.3449 -0.0259 179.5991 -179.6415 -0.191 0.4145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 514 A 496 A 496 788 514 76 76 1642.8341580461 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0322566470 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.943683 0.000000 3.029056 1.638432 0.000000 3.035305 1.594937 2.493600 0.000000 3.039763 1.595181 2.468429 2.485541 0.000000 7.226091 7.250788 6.275908 7.381161 8.639116 0.000000 7.541951 7.499821 6.253302 7.988081 8.663588 2.163034 0.000000 6.773443 6.719306 5.584356 7.053910 7.998595 1.230195 1.230174 0.000000 3.490717 2.689866 1.380404 3.308765 3.813574 4.911941 4.912636 4.205517 0.000000 3.492229 2.708058 3.909914 1.469843 3.428521 8.191144 9.055220 8.033583 4.612146 0.000000 3.552547 2.680353 3.171923 3.902285 1.468821 9.251849 8.964889 8.469470 4.421401 4.824347 0.000000 3.788189 3.235408 2.426460 3.325104 4.630200 4.114467 4.712181 3.730898 1.395641 4.359466 5.488686 0.000000 4.372338 3.800568 2.359091 4.642573 4.670803 4.708876 4.113385 3.728362 1.394131 5.974433 4.903391 2.435491 0.000000 5.492283 5.287548 4.122025 5.679143 6.540466 2.316749 2.316583 1.462485 2.743035 6.744457 7.041099 2.397138 2.393612 0.000000 4.839458 4.576020 3.676535 4.672327 5.975863 2.728872 3.566229 2.461956 2.398736 5.589950 6.730491 1.386812 2.801236 1.394373 0.000000 5.315096 4.994614 3.633747 5.688031 6.008663 3.567024 2.728957 2.462561 2.400669 6.926745 6.263410 2.807005 1.385827 1.395103 2.439447 0.000000 4.149226 3.362880 4.748029 2.471335 3.413067 9.643323 10.382621 9.413917 5.716434 1.512877 4.687529 5.703221 7.006188 8.072358 6.996365 8.096374 0.000000 4.934554 3.928246 4.410821 4.824245 2.397450 10.617560 10.285924 9.819262 5.725777 5.601867 1.509504 6.791498 6.181919 8.383206 8.067016 7.560898 5.107905 0.000000 4.412507 3.522232 4.426632 2.020462 4.277154 8.109463 9.148461 8.068955 4.962350 1.089297 5.723462 4.486760 6.353005 6.857299 5.609012 7.192231 2.168294 6.443817 0.000000 3.017468 2.892494 4.177391 2.088047 3.887583 7.909715 8.862412 7.818125 4.688733 1.092261 5.147581 4.304797 6.022191 6.596411 5.422861 6.870564 2.175047 6.092352 1.775210 0.000000 3.136276 2.916719 3.673698 4.272985 2.086452 9.414471 9.156884 8.660258 4.782913 5.002831 1.092211 5.770153 5.246186 7.271260 6.960073 6.534689 4.845018 2.168171 6.002454 5.112900 0.000000 3.824817 2.918702 2.823279 4.246984 2.085279 8.695840 8.204586 7.818004 3.929781 5.386700 1.092666 5.164515 4.144983 6.420751 6.300948 5.496770 5.485546 2.168938 6.206561 5.692424 1.782570 0.000000 3.636577 3.007730 2.684968 2.644869 4.460125 4.780241 5.671126 4.606395 2.156909 3.465009 5.542044 1.081799 3.413434 3.383606 2.147089 3.888661 4.892468 6.775898 3.480778 3.419514 5.813944 5.422413 0.000000 4.627621 3.986773 2.558869 5.036646 4.512262 5.676091 4.792466 4.613783 2.144516 6.423218 4.445340 3.406792 1.082460 3.386640 3.883351 2.154710 7.273430 5.631375 6.902811 6.540016 4.832776 3.532473 4.294025 0.000000 5.422932 5.270135 4.567505 5.126960 6.739905 2.424449 3.895335 2.673764 3.385504 5.824106 7.605679 2.148081 3.882217 2.154025 1.081082 3.414928 7.302698 8.934028 5.693245 5.580679 7.801758 7.259486 2.482408 4.964407 0.000000 6.154219 5.900875 4.506552 6.696135 6.790145 3.896788 2.425391 2.675139 3.387755 7.963193 6.864479 3.887978 2.149569 2.155097 3.415088 1.081076 9.087841 8.115084 8.255410 7.905564 7.120594 5.996125 4.969668 2.497780 4.301618 0.000000 4.848495 3.673124 4.841762 2.700769 3.389454 10.020571 10.671495 9.737762 5.913146 2.158513 4.669279 6.009370 7.164703 8.366534 7.336961 8.311130 1.092649 4.840832 2.524716 3.079588 5.041381 5.443785 5.244196 7.356986 7.696201 9.279656 0.000000 4.890173 4.362619 5.767264 3.400863 4.482490 10.279563 11.173025 10.152420 6.648403 2.133364 5.704047 6.487644 7.969675 8.865541 7.712099 8.997594 1.094228 6.062720 2.481381 2.524021 5.770891 6.540092 5.591211 8.293687 7.898102 10.011800 1.774888 0.000000 3.676450 3.152492 4.693461 2.806149 2.980326 9.899409 10.482690 9.580555 5.753142 2.168270 4.037062 5.925196 6.946090 8.208332 7.240845 8.100544 1.092765 4.452124 3.081108 2.509632 4.026397 4.943934 5.243428 7.098659 7.647188 9.039167 1.778121 1.770489 0.000000 5.073141 4.182891 4.993716 4.878258 2.652739 11.217147 11.048278 10.498178 6.342582 5.379536 2.154885 7.268805 6.960382 9.047994 8.595397 8.336694 4.618596 1.092870 6.245501 5.873192 2.506900 3.075161 7.103492 6.513556 9.386528 8.964470 4.356471 5.463472 3.884415 0.000000 5.562419 4.782112 5.141702 5.827021 3.352331 11.195184 10.686465 10.324424 6.374314 6.623807 2.134846 7.533417 6.636724 8.924397 8.744655 7.984956 6.131678 1.093811 7.496976 7.040686 2.503429 2.507187 7.621581 5.950209 9.661754 8.421182 5.905389 7.058470 5.400758 1.774136 0.000000 5.527849 4.188817 4.411231 4.861221 2.656332 10.626138 10.277114 9.819606 5.731793 5.743260 2.156463 6.803437 6.177294 8.384578 8.076195 7.554966 5.290792 1.092739 6.447529 6.388371 3.075572 2.507608 6.792446 5.620544 8.946310 8.103939 4.821234 6.274250 4.832009 1.779217 1.774580 0.000000 C10H14NO5PS 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 0 277.14946099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;8;3;4;5;6;7;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4509,.3758,2.022;1.7011,.0991,.1144;.4723,-.6732,-.6458;1.8644,1.3891,-.8092;2.9198,-.8155,-.3578;-5.4597,1.2375,.094;-5.7307,-.9085,.1099;-5.0177,.0911,.0331;-.8735,-.4343,-.4531;2.6017,2.5977,-.4141;3.1464,-2.1567,.1965;-1.3962,.8596,-.4296;-1.6919,-1.5556,-.3252;-3.5769,-.0923,-.1383;-2.7625,1.0323,-.2663;-3.0587,-1.3872,-.1701;4.0989,2.3857,-.4609;4.3786,-2.7145,-.4738;2.2745,3.3394,-1.1417;2.2583,2.8993,.578;3.278,-2.0619,1.2766;2.2607,-2.7628,-.0084;-.7469,1.7169,-.5463;-1.2487,-2.543,-.346;-3.1916,2.0243,-.2446;-3.7125,-2.2419,-.0663;4.4104,2.0278,-1.4451;4.596,3.3407,-.2653;4.4282,1.6702,.2966;5.2482,-2.0837,-.2734;4.5788,-3.7153,-.0804;4.2349,-2.789,-1.5545; 0.6922878 0.1622336 0.1445319 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= 496 RedAO= T EigKep= 1.08D-06 NBF= 496 NBsUse= 496 1.00D-06 EigRej= -1.00D+00 NBFU= 496 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= 507 507 507 507 507 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1560.22637181837 -1560.22637181823 0.000000000139 -1560.22637182 2 1.555941767924e+03 -6.962975889596e+03 2.204002299811e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246186420 LenY= 4245921710 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 9901 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= 790000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.22D-14 1.01D-09 XBig12= 2.80D+02 1.04D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.22D-14 1.01D-09 XBig12= 8.97D+01 3.86D+00. 96 vectors produced by pass 2 Test12= 3.22D-14 1.01D-09 XBig12= 4.56D-01 6.02D-02. 96 vectors produced by pass 3 Test12= 3.22D-14 1.01D-09 XBig12= 2.58D-03 5.93D-03. 96 vectors produced by pass 4 Test12= 3.22D-14 1.01D-09 XBig12= 1.07D-05 3.61D-04. 87 vectors produced by pass 5 Test12= 3.22D-14 1.01D-09 XBig12= 1.83D-08 1.62D-05. 37 vectors produced by pass 6 Test12= 3.22D-14 1.01D-09 XBig12= 2.66D-11 5.74D-07. 3 vectors produced by pass 7 Test12= 3.22D-14 1.01D-09 XBig12= 3.34D-14 1.41D-08. 1 vectors produced by pass 8 Test12= 3.22D-14 1.01D-09 XBig12= 3.79D-17 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 9.91D-15 Solved reduced A of dimension 608 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.288 -3.337 262.091 -11.476 0.711 190.030 336.774 -3.012 309.240 -18.229 3.041 228.775 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT27611.800S 2024-05-16T21:59:37.000 -88.81943 -77.21759 -19.18699 -19.17301 -19.17297 -19.16860 -19.16740 -14.56783 -10.27302 -10.24504 -10.23652 -10.23513 -10.20962 -10.20933 -10.20055 -10.19934 -10.16354 -10.16332 -7.90741 -6.69755 -5.87184 -5.86403 -5.86390 -4.86016 -4.85932 -4.85782 -1.24906 -1.11926 -1.07324 -1.06904 -1.05033 -0.90099 -0.82295 -0.78996 -0.78357 -0.76573 -0.74107 -0.71538 -0.66539 -0.64978 -0.63082 -0.62601 -0.58748 -0.57736 -0.55297 -0.54924 -0.54160 -0.53335 -0.50277 -0.49251 -0.48303 -0.48077 -0.47152 -0.45543 -0.45194 -0.43738 -0.43405 -0.42145 -0.40462 -0.39605 -0.39012 -0.38581 -0.38435 -0.37398 -0.36140 -0.35625 -0.34101 -0.33700 -0.33587 -0.32983 -0.32631 -0.31502 -0.28732 -0.27809 -0.26015 -0.25853 -0.11166 -0.03955 -0.01690 -0.00184 0.01145 0.01514 0.01907 0.02597 0.02911 0.03086 0.03311 0.03687 0.04400 0.05028 0.05285 0.05617 0.05739 0.06155 0.06406 0.07645 0.07818 0.07867 0.08316 0.08386 0.08726 0.08939 0.10038 0.10178 0.10491 0.10689 0.11120 0.11411 0.11985 0.12315 0.13017 0.13239 0.13399 0.14067 0.14275 0.14463 0.14730 0.15107 0.15544 0.15679 0.16177 0.16402 0.16904 0.17624 0.17798 0.18149 0.18294 0.18566 0.18847 0.19577 0.19801 0.19989 0.20550 0.20686 0.21504 0.21677 0.21898 0.22128 0.22592 0.22745 0.23034 0.23251 0.24296 0.24442 0.24759 0.25318 0.25525 0.26107 0.26263 0.26646 0.27049 0.27361 0.27449 0.27894 0.28428 0.28569 0.29346 0.29571 0.30111 0.30652 0.30895 0.31565 0.31944 0.32276 0.32660 0.33131 0.33558 0.34488 0.34964 0.35525 0.35925 0.36642 0.36878 0.37258 0.38007 0.38476 0.39242 0.40054 0.40386 0.41405 0.42169 0.42594 0.43145 0.43730 0.43778 0.44450 0.45707 0.46385 0.47863 0.48898 0.49918 0.50227 0.51284 0.52132 0.52392 0.54163 0.54516 0.55149 0.55369 0.56226 0.56369 0.57104 0.58354 0.59423 0.60120 0.60484 0.61753 0.62685 0.63759 0.64102 0.64180 0.64878 0.65177 0.65763 0.65910 0.66882 0.67920 0.68409 0.68964 0.69333 0.70741 0.71381 0.71740 0.72235 0.72667 0.73725 0.74414 0.75519 0.76211 0.78154 0.79771 0.81624 0.82085 0.83442 0.84102 0.85016 0.85521 0.86012 0.86701 0.87752 0.88513 0.89045 0.89765 0.91436 0.92311 0.92789 0.94194 0.94771 0.95244 0.96142 0.97623 0.98321 0.99151 1.01191 1.02435 1.03664 1.03921 1.04369 1.05600 1.06280 1.07758 1.08444 1.10162 1.10780 1.11285 1.11635 1.14253 1.15607 1.17163 1.17521 1.18377 1.19751 1.20426 1.21660 1.22958 1.23785 1.24898 1.25898 1.26398 1.27384 1.29462 1.30565 1.32023 1.34382 1.35372 1.39871 1.41552 1.44991 1.45671 1.46306 1.47537 1.48825 1.50147 1.52078 1.53300 1.53710 1.54265 1.55064 1.55831 1.56270 1.56525 1.57617 1.57851 1.59185 1.59902 1.60114 1.61076 1.62350 1.62969 1.63592 1.64496 1.65562 1.66047 1.67954 1.68950 1.70606 1.71181 1.72530 1.73591 1.74941 1.75890 1.76120 1.77423 1.78951 1.79811 1.81781 1.82213 1.83463 1.83950 1.84090 1.85080 1.87041 1.87685 1.89897 1.91503 1.91735 1.93180 1.93872 1.95912 1.97715 1.98646 2.00182 2.01376 2.02515 2.03647 2.04665 2.05729 2.06812 2.07265 2.07763 2.10410 2.12817 2.17600 2.18871 2.20501 2.25525 2.25818 2.26634 2.28306 2.28557 2.31806 2.32574 2.34041 2.40493 2.41626 2.46021 2.46450 2.47231 2.47618 2.48836 2.49040 2.49999 2.50593 2.55873 2.57592 2.58453 2.59149 2.61651 2.62038 2.64167 2.64325 2.64505 2.65004 2.65444 2.68782 2.69679 2.70751 2.71392 2.73418 2.74844 2.75916 2.76707 2.77085 2.77782 2.78986 2.79694 2.80148 2.80786 2.83566 2.84928 2.85090 2.86568 2.87623 2.87940 2.89810 2.90148 2.90840 2.92114 2.93652 2.95817 2.98579 3.01850 3.03352 3.05486 3.06639 3.08701 3.10377 3.10758 3.17751 3.18348 3.25227 3.25479 3.27647 3.28954 3.31372 3.34877 3.35760 3.41896 3.43655 3.46410 3.49702 3.52746 3.61561 3.63369 3.67769 3.76375 3.80488 3.80608 3.81016 3.81247 3.81859 3.82012 3.82966 3.83948 3.96230 3.98007 3.99037 4.14070 4.14515 4.17711 4.22238 4.22770 4.51945 4.71918 4.82490 4.97276 5.00112 5.04518 5.05063 5.07111 5.09196 5.10704 5.12985 5.15892 5.18735 5.43962 5.50049 5.64673 5.74701 6.24041 7.24347 7.99667 13.96531 13.98963 14.03965 17.37485 17.38806 17.50391 23.57114 23.84914 23.85696 23.90339 23.93870 23.97129 23.97627 24.02306 24.09654 24.17418 35.38634 49.88034 49.89033 49.89855 49.92355 49.98768 163.36352 189.19955 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 S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H -0.174475 0.072276 -0.065610 -0.117638 -0.087510 -0.080863 -0.085678 -0.159835 -0.112574 -0.036006 -0.238085 0.344071 -0.678997 0.051371 -0.320398 0.172533 -0.573695 -0.484024 0.186346 0.194082 0.212491 0.204508 0.205851 0.180352 0.189465 0.190055 0.168699 0.168325 0.180376 0.163352 0.168836 0.162399 -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 S P O O O O O N C C C C C C C C C C -0.174475 0.072276 -0.065610 -0.117638 -0.087510 -0.080863 -0.085678 -0.159835 -0.112574 0.344423 0.178913 0.549922 -0.498644 0.051371 -0.130932 0.362587 -0.056295 0.010564 -0.00000 3.31621019e+00 -3.50225631e-01 -8.64385675e-01 3.27287572e+02 -3.33740183e+00 2.62090768e+02 -1.14756053e+01 7.10640600e-01 1.90030251e+02 -13.3393 -0.0023 -0.0016 -0.0007 6.9308 7.7008 14.8187 21.2396 28.7699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.4160 21.0288 28.5164 34.9752 41.0010 48.0634 67.6310 88.5191 113.4924 135.0007 159.2968 195.3362 233.0517 247.6841 255.3944 278.6928 282.3620 310.5660 349.9578 377.1775 396.9468 416.4099 418.5812 455.9982 484.4727 509.3313 536.9370 571.1443 636.2944 647.8642 694.0274 745.0985 757.6562 764.6941 795.1401 822.2837 823.4379 830.7620 864.2245 869.0617 899.9961 938.4830 966.9565 976.0189 991.7522 1007.3016 1026.8269 1034.7193 1112.0632 1120.6998 1121.5592 1138.7511 1169.7720 1178.5423 1188.9363 1234.1969 1306.0892 1314.2487 1318.4819 1341.5299 1357.8820 1394.9847 1396.2823 1419.9200 1420.7804 1441.8666 1468.1747 1476.4470 1480.9475 1483.6706 1501.5773 1507.4717 1513.6489 1515.6595 1626.1384 1636.9854 3032.8212 3033.2085 3052.2912 3066.3394 3094.6435 3100.0125 3103.0931 3105.2363 3118.0482 3133.7438 3206.2138 3210.3672 3226.0317 3226.6585 5.0685 5.2054 3.2994 6.1868 3.6288 2.6643 3.1136 3.9300 10.3510 5.0106 2.8756 5.2558 1.9131 4.0219 1.8198 2.0974 4.5286 3.1962 5.4648 5.3845 8.5020 4.7169 3.2045 5.8140 4.0026 4.2316 7.2214 8.3156 8.2430 7.7880 3.6805 7.3571 9.3638 5.0541 4.6426 1.1506 1.2432 1.0949 3.1527 3.0253 8.2219 3.2427 5.0255 1.3060 1.3565 2.7200 2.8903 4.2195 1.9951 3.3654 2.0888 1.2427 1.5076 1.5831 1.3554 3.5979 1.0985 1.0933 1.3400 11.2322 8.5212 1.2088 1.2074 1.2723 1.2955 3.5825 1.0369 1.0414 1.0559 1.0585 1.0833 1.0895 2.8151 5.8552 6.1141 7.6839 1.0352 1.0349 1.0572 1.0638 1.1071 1.1020 1.1014 1.1018 1.1085 1.1068 1.0918 1.0915 1.0949 1.0950 0.0000 0.0014 0.0016 0.0045 0.0036 0.0036 0.0084 0.0181 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1560.2263718 2.409E-9 4.488E-6 0.2415965 0.2609877 -1559.9653841 -1559.9644399 -1560.0391072 -20.0076526,20.8694192,-0.8617667,-2.4280385,-0.0156231,3.0189995 C01 [X(C10H14N1O5P1S1)] -3.3413873 -0.3796225 0.747053 -0.6585615 -0.0395172 0.1320576 0.0826307 -0.5817944 0.1298792 -0.0277692 0.1279715 -1.2808604 3.6492486 0.3757 -0.0988558 -0.7422158 2.801375 -0.2490095 0.0229672 -0.0910546 3.5225898 -3.6228106 0.1370352 -0.4439771 0.4157786 -0.7661651 0.2721786 -0.359339 0.2655051 -0.9571654 -1.1866538 0.4741229 0.1351486 0.8592738 -1.9251352 -0.3854766 0.1870713 -0.4519994 -1.2467755 -1.5085984 -0.8226537 0.2003845 -0.8522243 -1.9024151 0.0706814 0.1886083 0.0163946 -0.9565671 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6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.14946099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;8;3;4;5;6;7;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5033,.5059,-2.1029;-1.8129,.1612,-.2153;-.6079,-.6384,.5549;-2.006,1.4174,.7483;-3.0451,-.7693,.1855;5.343,1.2953,.07;5.6159,-.8488,-.0142;4.9001,.1476,.076;.7431,-.3932,.4131;-2.7314,2.6397,.3738;-3.2533,-2.0896,-.4233;1.2654,.9005,.4523;1.5659,-1.5096,.2708;3.4548,-.0413,.1956;2.636,1.0784,.3381;2.9368,-1.3363,.1647;-4.2292,2.4267,.3661;-4.5054,-2.6706,.1877;-2.4277,3.3547,1.1375;-2.3573,2.9764,-.5955;-3.3511,-1.9562,-1.5029;-2.374,-2.7031,-.2125;.612,1.7533,.5792;1.123,-2.4969,.2424;3.0648,2.0704,.3654;3.5941,-2.187,.0509;-4.571,2.0339,1.3267;-4.7206,3.3883,.1894;-4.534,1.7389,-.4264;-5.3688,-2.0326,-.0171;-4.6925,-3.6566,-.2473;-4.3955,-2.7838,1.269; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Parathion/gaussian/octanol/CONF #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 Parathion CONF61 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 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 514 A 496 A 496 788 514 76 76 1642.8341580461 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0322566470 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.943683 0.000000 3.029056 1.638432 0.000000 3.035305 1.594937 2.493600 0.000000 3.039763 1.595181 2.468429 2.485541 0.000000 7.226091 7.250788 6.275908 7.381161 8.639116 0.000000 7.541951 7.499821 6.253302 7.988081 8.663588 2.163034 0.000000 6.773443 6.719306 5.584356 7.053910 7.998595 1.230195 1.230174 0.000000 3.490717 2.689866 1.380404 3.308765 3.813574 4.911941 4.912636 4.205517 0.000000 3.492229 2.708058 3.909914 1.469843 3.428521 8.191144 9.055220 8.033583 4.612146 0.000000 3.552547 2.680353 3.171923 3.902285 1.468821 9.251849 8.964889 8.469470 4.421401 4.824347 0.000000 3.788189 3.235408 2.426460 3.325104 4.630200 4.114467 4.712181 3.730898 1.395641 4.359466 5.488686 0.000000 4.372338 3.800568 2.359091 4.642573 4.670803 4.708876 4.113385 3.728362 1.394131 5.974433 4.903391 2.435491 0.000000 5.492283 5.287548 4.122025 5.679143 6.540466 2.316749 2.316583 1.462485 2.743035 6.744457 7.041099 2.397138 2.393612 0.000000 4.839458 4.576020 3.676535 4.672327 5.975863 2.728872 3.566229 2.461956 2.398736 5.589950 6.730491 1.386812 2.801236 1.394373 0.000000 5.315096 4.994614 3.633747 5.688031 6.008663 3.567024 2.728957 2.462561 2.400669 6.926745 6.263410 2.807005 1.385827 1.395103 2.439447 0.000000 4.149226 3.362880 4.748029 2.471335 3.413067 9.643323 10.382621 9.413917 5.716434 1.512877 4.687529 5.703221 7.006188 8.072358 6.996365 8.096374 0.000000 4.934554 3.928246 4.410821 4.824245 2.397450 10.617560 10.285924 9.819262 5.725777 5.601867 1.509504 6.791498 6.181919 8.383206 8.067016 7.560898 5.107905 0.000000 4.412507 3.522232 4.426632 2.020462 4.277154 8.109463 9.148461 8.068955 4.962350 1.089297 5.723462 4.486760 6.353005 6.857299 5.609012 7.192231 2.168294 6.443817 0.000000 3.017468 2.892494 4.177391 2.088047 3.887583 7.909715 8.862412 7.818125 4.688733 1.092261 5.147581 4.304797 6.022191 6.596411 5.422861 6.870564 2.175047 6.092352 1.775210 0.000000 3.136276 2.916719 3.673698 4.272985 2.086452 9.414471 9.156884 8.660258 4.782913 5.002831 1.092211 5.770153 5.246186 7.271260 6.960073 6.534689 4.845018 2.168171 6.002454 5.112900 0.000000 3.824817 2.918702 2.823279 4.246984 2.085279 8.695840 8.204586 7.818004 3.929781 5.386700 1.092666 5.164515 4.144983 6.420751 6.300948 5.496770 5.485546 2.168938 6.206561 5.692424 1.782570 0.000000 3.636577 3.007730 2.684968 2.644869 4.460125 4.780241 5.671126 4.606395 2.156909 3.465009 5.542044 1.081799 3.413434 3.383606 2.147089 3.888661 4.892468 6.775898 3.480778 3.419514 5.813944 5.422413 0.000000 4.627621 3.986773 2.558869 5.036646 4.512262 5.676091 4.792466 4.613783 2.144516 6.423218 4.445340 3.406792 1.082460 3.386640 3.883351 2.154710 7.273430 5.631375 6.902811 6.540016 4.832776 3.532473 4.294025 0.000000 5.422932 5.270135 4.567505 5.126960 6.739905 2.424449 3.895335 2.673764 3.385504 5.824106 7.605679 2.148081 3.882217 2.154025 1.081082 3.414928 7.302698 8.934028 5.693245 5.580679 7.801758 7.259486 2.482408 4.964407 0.000000 6.154219 5.900875 4.506552 6.696135 6.790145 3.896788 2.425391 2.675139 3.387755 7.963193 6.864479 3.887978 2.149569 2.155097 3.415088 1.081076 9.087841 8.115084 8.255410 7.905564 7.120594 5.996125 4.969668 2.497780 4.301618 0.000000 4.848495 3.673124 4.841762 2.700769 3.389454 10.020571 10.671495 9.737762 5.913146 2.158513 4.669279 6.009370 7.164703 8.366534 7.336961 8.311130 1.092649 4.840832 2.524716 3.079588 5.041381 5.443785 5.244196 7.356986 7.696201 9.279656 0.000000 4.890173 4.362619 5.767264 3.400863 4.482490 10.279563 11.173025 10.152420 6.648403 2.133364 5.704047 6.487644 7.969675 8.865541 7.712099 8.997594 1.094228 6.062720 2.481381 2.524021 5.770891 6.540092 5.591211 8.293687 7.898102 10.011800 1.774888 0.000000 3.676450 3.152492 4.693461 2.806149 2.980326 9.899409 10.482690 9.580555 5.753142 2.168270 4.037062 5.925196 6.946090 8.208332 7.240845 8.100544 1.092765 4.452124 3.081108 2.509632 4.026397 4.943934 5.243428 7.098659 7.647188 9.039167 1.778121 1.770489 0.000000 5.073141 4.182891 4.993716 4.878258 2.652739 11.217147 11.048278 10.498178 6.342582 5.379536 2.154885 7.268805 6.960382 9.047994 8.595397 8.336694 4.618596 1.092870 6.245501 5.873192 2.506900 3.075161 7.103492 6.513556 9.386528 8.964470 4.356471 5.463472 3.884415 0.000000 5.562419 4.782112 5.141702 5.827021 3.352331 11.195184 10.686465 10.324424 6.374314 6.623807 2.134846 7.533417 6.636724 8.924397 8.744655 7.984956 6.131678 1.093811 7.496976 7.040686 2.503429 2.507187 7.621581 5.950209 9.661754 8.421182 5.905389 7.058470 5.400758 1.774136 0.000000 5.527849 4.188817 4.411231 4.861221 2.656332 10.626138 10.277114 9.819606 5.731793 5.743260 2.156463 6.803437 6.177294 8.384578 8.076195 7.554966 5.290792 1.092739 6.447529 6.388371 3.075572 2.507608 6.792446 5.620544 8.946310 8.103939 4.821234 6.274250 4.832009 1.779217 1.774580 0.000000 C10H14NO5PS 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 0 277.14946099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;8;3;4;5;6;7;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4509,.3758,2.022;1.7011,.0991,.1144;.4723,-.6732,-.6458;1.8644,1.3891,-.8092;2.9198,-.8155,-.3578;-5.4597,1.2375,.094;-5.7307,-.9085,.1099;-5.0177,.0911,.0331;-.8735,-.4343,-.4531;2.6017,2.5977,-.4141;3.1464,-2.1567,.1965;-1.3962,.8596,-.4296;-1.6919,-1.5556,-.3252;-3.5769,-.0923,-.1383;-2.7625,1.0323,-.2663;-3.0587,-1.3872,-.1701;4.0989,2.3857,-.4609;4.3786,-2.7145,-.4738;2.2745,3.3394,-1.1417;2.2583,2.8993,.578;3.278,-2.0619,1.2766;2.2607,-2.7628,-.0084;-.7469,1.7169,-.5463;-1.2487,-2.543,-.346;-3.1916,2.0243,-.2446;-3.7125,-2.2419,-.0663;4.4104,2.0278,-1.4451;4.596,3.3407,-.2653;4.4282,1.6702,.2966;5.2482,-2.0837,-.2734;4.5788,-3.7153,-.0804;4.2349,-2.789,-1.5545; 0.6922878 0.1622336 0.1445319 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= 496 RedAO= T EigKep= 1.08D-06 NBF= 496 NBsUse= 496 1.00D-06 EigRej= -1.00D+00 NBFU= 496 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= 507 507 507 507 507 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1560.22637181823 -1560.22637182 1 1.555941768095e+03 -6.962975890458e+03 2.204002300502e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246186420 LenY= 4245921710 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. PT406.800S 2024-05-16T21:59:56.000 -88.81943 -77.21759 -19.18699 -19.17301 -19.17297 -19.16860 -19.16740 -14.56783 -10.27302 -10.24504 -10.23652 -10.23513 -10.20962 -10.20933 -10.20055 -10.19934 -10.16354 -10.16332 -7.90741 -6.69755 -5.87184 -5.86403 -5.86390 -4.86016 -4.85932 -4.85782 -1.24906 -1.11926 -1.07324 -1.06904 -1.05033 -0.90099 -0.82295 -0.78996 -0.78357 -0.76573 -0.74107 -0.71538 -0.66539 -0.64978 -0.63082 -0.62601 -0.58748 -0.57736 -0.55297 -0.54924 -0.54160 -0.53335 -0.50277 -0.49251 -0.48303 -0.48077 -0.47152 -0.45543 -0.45194 -0.43738 -0.43405 -0.42145 -0.40462 -0.39605 -0.39012 -0.38581 -0.38435 -0.37398 -0.36140 -0.35625 -0.34101 -0.33700 -0.33587 -0.32983 -0.32631 -0.31502 -0.28732 -0.27809 -0.26015 -0.25853 -0.11166 -0.03955 -0.01690 -0.00184 0.01145 0.01514 0.01907 0.02597 0.02911 0.03086 0.03311 0.03687 0.04400 0.05028 0.05285 0.05617 0.05739 0.06155 0.06406 0.07645 0.07818 0.07867 0.08316 0.08386 0.08726 0.08939 0.10038 0.10178 0.10491 0.10689 0.11120 0.11411 0.11985 0.12315 0.13017 0.13239 0.13399 0.14067 0.14275 0.14463 0.14730 0.15107 0.15544 0.15679 0.16177 0.16402 0.16904 0.17624 0.17798 0.18149 0.18294 0.18566 0.18847 0.19577 0.19801 0.19989 0.20550 0.20686 0.21504 0.21677 0.21898 0.22128 0.22592 0.22745 0.23034 0.23251 0.24296 0.24442 0.24759 0.25318 0.25525 0.26107 0.26263 0.26646 0.27049 0.27361 0.27449 0.27894 0.28428 0.28569 0.29346 0.29571 0.30111 0.30652 0.30895 0.31565 0.31944 0.32276 0.32660 0.33131 0.33558 0.34488 0.34964 0.35525 0.35925 0.36642 0.36878 0.37258 0.38007 0.38476 0.39242 0.40054 0.40386 0.41405 0.42169 0.42594 0.43145 0.43730 0.43778 0.44450 0.45707 0.46385 0.47863 0.48898 0.49918 0.50227 0.51284 0.52132 0.52392 0.54163 0.54516 0.55149 0.55369 0.56226 0.56369 0.57104 0.58354 0.59423 0.60120 0.60484 0.61753 0.62685 0.63759 0.64102 0.64180 0.64878 0.65177 0.65763 0.65910 0.66882 0.67920 0.68409 0.68964 0.69333 0.70741 0.71381 0.71740 0.72235 0.72667 0.73725 0.74414 0.75519 0.76211 0.78154 0.79771 0.81624 0.82085 0.83442 0.84102 0.85016 0.85521 0.86012 0.86701 0.87752 0.88513 0.89045 0.89765 0.91436 0.92311 0.92789 0.94194 0.94771 0.95244 0.96142 0.97623 0.98321 0.99151 1.01191 1.02435 1.03664 1.03921 1.04369 1.05600 1.06280 1.07758 1.08444 1.10162 1.10780 1.11285 1.11635 1.14253 1.15607 1.17163 1.17521 1.18377 1.19751 1.20426 1.21660 1.22958 1.23785 1.24898 1.25898 1.26398 1.27384 1.29462 1.30565 1.32023 1.34382 1.35372 1.39871 1.41552 1.44991 1.45671 1.46306 1.47537 1.48825 1.50147 1.52078 1.53300 1.53710 1.54265 1.55064 1.55831 1.56270 1.56525 1.57617 1.57851 1.59185 1.59902 1.60114 1.61076 1.62350 1.62969 1.63592 1.64496 1.65562 1.66047 1.67954 1.68950 1.70606 1.71181 1.72530 1.73591 1.74941 1.75890 1.76120 1.77423 1.78951 1.79811 1.81781 1.82213 1.83463 1.83950 1.84090 1.85080 1.87041 1.87685 1.89897 1.91503 1.91735 1.93180 1.93872 1.95912 1.97715 1.98646 2.00182 2.01376 2.02515 2.03647 2.04665 2.05729 2.06812 2.07265 2.07763 2.10410 2.12817 2.17600 2.18871 2.20501 2.25525 2.25818 2.26634 2.28306 2.28557 2.31806 2.32574 2.34041 2.40493 2.41626 2.46021 2.46450 2.47231 2.47618 2.48836 2.49040 2.49999 2.50593 2.55873 2.57592 2.58453 2.59149 2.61651 2.62038 2.64167 2.64325 2.64505 2.65004 2.65444 2.68782 2.69679 2.70751 2.71392 2.73418 2.74844 2.75916 2.76707 2.77085 2.77782 2.78986 2.79694 2.80148 2.80786 2.83566 2.84928 2.85090 2.86568 2.87623 2.87940 2.89810 2.90148 2.90840 2.92114 2.93652 2.95817 2.98579 3.01850 3.03352 3.05486 3.06639 3.08701 3.10377 3.10758 3.17751 3.18348 3.25227 3.25479 3.27647 3.28954 3.31372 3.34877 3.35760 3.41896 3.43655 3.46410 3.49702 3.52746 3.61561 3.63369 3.67769 3.76375 3.80488 3.80608 3.81016 3.81247 3.81859 3.82012 3.82966 3.83948 3.96230 3.98007 3.99037 4.14070 4.14515 4.17711 4.22238 4.22770 4.51945 4.71918 4.82490 4.97276 5.00112 5.04518 5.05063 5.07111 5.09196 5.10704 5.12985 5.15892 5.18735 5.43962 5.50049 5.64673 5.74701 6.24041 7.24347 7.99667 13.96531 13.98963 14.03965 17.37485 17.38806 17.50391 23.57114 23.84914 23.85696 23.90339 23.93870 23.97129 23.97627 24.02306 24.09654 24.17418 35.38634 49.88034 49.89033 49.89855 49.92355 49.98768 163.36352 189.19955 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 S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H -0.174475 0.072276 -0.065610 -0.117638 -0.087510 -0.080863 -0.085678 -0.159836 -0.112574 -0.036006 -0.238085 0.344071 -0.678997 0.051370 -0.320398 0.172533 -0.573695 -0.484024 0.186346 0.194082 0.212491 0.204508 0.205851 0.180352 0.189465 0.190055 0.168699 0.168325 0.180376 0.163352 0.168836 0.162399 0.00000 8.4290 -0.8902 -2.1970 8.7560 -155.0515 -99.8391 -129.6103 3.1289 0.8958 -3.1041 -26.8845 28.3278 -1.4433 3.1289 0.8958 -3.1041 383.4761 -0.6203 -16.4042 51.4340 -18.5268 -17.2763 -13.5274 -0.0789 -9.8647 -6.2955 -9326.8121 -1451.4628 -600.4223 43.2358 54.0798 34.8895 -25.8749 -45.7492 -5.5780 -1390.6733 -1330.6308 -378.4528 -28.1384 -9.0903 -9.1877 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON28 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Parathion CONF61 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1560.2263718 RMSD=3.842e-09 Dipole=-3.3413874,-0.3796226,0.7470531 Quadrupole=-20.0076531,20.8694198,-0.8617667,-2.4280393,-0.0156234,3.0189995 PG=C01 [X(C10H14N1O5P1S1)] 0 -1.5033301502 0.505904964 -2.1029497007 0 -1.8129110313 0.1612008176 -0.2152947887 0 -0.6079262437 -0.638355665 0.5548881402 0 -2.0059560705 1.4174040909 0.748297502 0 -3.0450533689 -0.7692595044 0.1855438466 0 5.3429565799 1.2952633756 0.0699884788 0 5.6158659311 -0.8488318573 -0.0142281456 0 4.9000660718 0.147573711 0.0759598472 0 0.7431049311 -0.3931764627 0.4130566783 0 -2.7313881383 2.6396860062 0.3738457237 0 -3.2533118422 -2.0896390344 -0.4232758098 0 1.2653529288 0.9004752536 0.4522577141 0 1.5659176067 -1.5095796811 0.2708406595 0 3.4547622733 -0.0412559678 0.1955523803 0 2.6359668418 1.0783513624 0.3381309648 0 2.9367609736 -1.3362597576 0.1647060338 0 -4.2291803478 2.4267166565 0.3661189772 0 -4.5054305242 -2.6705911711 0.1877026262 0 -2.4276759194 3.3546586381 1.1374831162 0 -2.3573235771 2.9764366651 -0.5955398464 0 -3.3510823878 -1.9562005672 -1.5028865735 0 -2.3739856899 -2.7030630815 -0.2125249058 0 0.612037379 1.7533279049 0.5791853379 0 1.1229985716 -2.4968652261 0.2423950017 0 3.0648181112 2.0703601663 0.365389041 0 3.5940754305 -2.1869781962 0.050942461 0 -4.5710227575 2.0338800285 1.3266942174 0 -4.720556872 3.3883110304 0.1894244529 0 -4.534042376 1.73888398 -0.4263960432 0 -5.3688076445 -2.0326332271 -0.0171246796 0 -4.6925168395 -3.6565781465 -0.2473280597 0 -4.3955411533 -2.7838134053 1.268990651 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C10H14NO5PS)] 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 0 277.14946099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;8;3;4;5;6;7;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5033,.5059,-2.1029;-1.8129,.1612,-.2153;-.6079,-.6384,.5549;-2.006,1.4174,.7483;-3.0451,-.7693,.1855;5.343,1.2953,.07;5.6159,-.8488,-.0142;4.9001,.1476,.076;.7431,-.3932,.4131;-2.7314,2.6397,.3738;-3.2533,-2.0896,-.4233;1.2654,.9005,.4523;1.5659,-1.5096,.2708;3.4548,-.0413,.1956;2.636,1.0784,.3381;2.9368,-1.3363,.1647;-4.2292,2.4267,.3661;-4.5054,-2.6706,.1877;-2.4277,3.3547,1.1375;-2.3573,2.9764,-.5955;-3.3511,-1.9562,-1.5029;-2.374,-2.7031,-.2125;.612,1.7533,.5792;1.123,-2.4969,.2424;3.0648,2.0704,.3654;3.5941,-2.187,.0509;-4.571,2.0339,1.3267;-4.7206,3.3883,.1894;-4.534,1.7389,-.4264;-5.3688,-2.0326,-.0171;-4.6925,-3.6566,-.2473;-4.3955,-2.7838,1.269; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Parathion/gaussian/octanol/CONF #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 Parathion CONF61 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 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 514 A 496 A 496 788 514 76 76 1642.8341580461 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0322566470 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.943683 0.000000 3.029056 1.638432 0.000000 3.035305 1.594937 2.493600 0.000000 3.039763 1.595181 2.468429 2.485541 0.000000 7.226091 7.250788 6.275908 7.381161 8.639116 0.000000 7.541951 7.499821 6.253302 7.988081 8.663588 2.163034 0.000000 6.773443 6.719306 5.584356 7.053910 7.998595 1.230195 1.230174 0.000000 3.490717 2.689866 1.380404 3.308765 3.813574 4.911941 4.912636 4.205517 0.000000 3.492229 2.708058 3.909914 1.469843 3.428521 8.191144 9.055220 8.033583 4.612146 0.000000 3.552547 2.680353 3.171923 3.902285 1.468821 9.251849 8.964889 8.469470 4.421401 4.824347 0.000000 3.788189 3.235408 2.426460 3.325104 4.630200 4.114467 4.712181 3.730898 1.395641 4.359466 5.488686 0.000000 4.372338 3.800568 2.359091 4.642573 4.670803 4.708876 4.113385 3.728362 1.394131 5.974433 4.903391 2.435491 0.000000 5.492283 5.287548 4.122025 5.679143 6.540466 2.316749 2.316583 1.462485 2.743035 6.744457 7.041099 2.397138 2.393612 0.000000 4.839458 4.576020 3.676535 4.672327 5.975863 2.728872 3.566229 2.461956 2.398736 5.589950 6.730491 1.386812 2.801236 1.394373 0.000000 5.315096 4.994614 3.633747 5.688031 6.008663 3.567024 2.728957 2.462561 2.400669 6.926745 6.263410 2.807005 1.385827 1.395103 2.439447 0.000000 4.149226 3.362880 4.748029 2.471335 3.413067 9.643323 10.382621 9.413917 5.716434 1.512877 4.687529 5.703221 7.006188 8.072358 6.996365 8.096374 0.000000 4.934554 3.928246 4.410821 4.824245 2.397450 10.617560 10.285924 9.819262 5.725777 5.601867 1.509504 6.791498 6.181919 8.383206 8.067016 7.560898 5.107905 0.000000 4.412507 3.522232 4.426632 2.020462 4.277154 8.109463 9.148461 8.068955 4.962350 1.089297 5.723462 4.486760 6.353005 6.857299 5.609012 7.192231 2.168294 6.443817 0.000000 3.017468 2.892494 4.177391 2.088047 3.887583 7.909715 8.862412 7.818125 4.688733 1.092261 5.147581 4.304797 6.022191 6.596411 5.422861 6.870564 2.175047 6.092352 1.775210 0.000000 3.136276 2.916719 3.673698 4.272985 2.086452 9.414471 9.156884 8.660258 4.782913 5.002831 1.092211 5.770153 5.246186 7.271260 6.960073 6.534689 4.845018 2.168171 6.002454 5.112900 0.000000 3.824817 2.918702 2.823279 4.246984 2.085279 8.695840 8.204586 7.818004 3.929781 5.386700 1.092666 5.164515 4.144983 6.420751 6.300948 5.496770 5.485546 2.168938 6.206561 5.692424 1.782570 0.000000 3.636577 3.007730 2.684968 2.644869 4.460125 4.780241 5.671126 4.606395 2.156909 3.465009 5.542044 1.081799 3.413434 3.383606 2.147089 3.888661 4.892468 6.775898 3.480778 3.419514 5.813944 5.422413 0.000000 4.627621 3.986773 2.558869 5.036646 4.512262 5.676091 4.792466 4.613783 2.144516 6.423218 4.445340 3.406792 1.082460 3.386640 3.883351 2.154710 7.273430 5.631375 6.902811 6.540016 4.832776 3.532473 4.294025 0.000000 5.422932 5.270135 4.567505 5.126960 6.739905 2.424449 3.895335 2.673764 3.385504 5.824106 7.605679 2.148081 3.882217 2.154025 1.081082 3.414928 7.302698 8.934028 5.693245 5.580679 7.801758 7.259486 2.482408 4.964407 0.000000 6.154219 5.900875 4.506552 6.696135 6.790145 3.896788 2.425391 2.675139 3.387755 7.963193 6.864479 3.887978 2.149569 2.155097 3.415088 1.081076 9.087841 8.115084 8.255410 7.905564 7.120594 5.996125 4.969668 2.497780 4.301618 0.000000 4.848495 3.673124 4.841762 2.700769 3.389454 10.020571 10.671495 9.737762 5.913146 2.158513 4.669279 6.009370 7.164703 8.366534 7.336961 8.311130 1.092649 4.840832 2.524716 3.079588 5.041381 5.443785 5.244196 7.356986 7.696201 9.279656 0.000000 4.890173 4.362619 5.767264 3.400863 4.482490 10.279563 11.173025 10.152420 6.648403 2.133364 5.704047 6.487644 7.969675 8.865541 7.712099 8.997594 1.094228 6.062720 2.481381 2.524021 5.770891 6.540092 5.591211 8.293687 7.898102 10.011800 1.774888 0.000000 3.676450 3.152492 4.693461 2.806149 2.980326 9.899409 10.482690 9.580555 5.753142 2.168270 4.037062 5.925196 6.946090 8.208332 7.240845 8.100544 1.092765 4.452124 3.081108 2.509632 4.026397 4.943934 5.243428 7.098659 7.647188 9.039167 1.778121 1.770489 0.000000 5.073141 4.182891 4.993716 4.878258 2.652739 11.217147 11.048278 10.498178 6.342582 5.379536 2.154885 7.268805 6.960382 9.047994 8.595397 8.336694 4.618596 1.092870 6.245501 5.873192 2.506900 3.075161 7.103492 6.513556 9.386528 8.964470 4.356471 5.463472 3.884415 0.000000 5.562419 4.782112 5.141702 5.827021 3.352331 11.195184 10.686465 10.324424 6.374314 6.623807 2.134846 7.533417 6.636724 8.924397 8.744655 7.984956 6.131678 1.093811 7.496976 7.040686 2.503429 2.507187 7.621581 5.950209 9.661754 8.421182 5.905389 7.058470 5.400758 1.774136 0.000000 5.527849 4.188817 4.411231 4.861221 2.656332 10.626138 10.277114 9.819606 5.731793 5.743260 2.156463 6.803437 6.177294 8.384578 8.076195 7.554966 5.290792 1.092739 6.447529 6.388371 3.075572 2.507608 6.792446 5.620544 8.946310 8.103939 4.821234 6.274250 4.832009 1.779217 1.774580 0.000000 C10H14NO5PS 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 0 277.14946099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;8;3;4;5;6;7;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4509,.3758,2.022;1.7011,.0991,.1144;.4723,-.6732,-.6458;1.8644,1.3891,-.8092;2.9198,-.8155,-.3578;-5.4597,1.2375,.094;-5.7307,-.9085,.1099;-5.0177,.0911,.0331;-.8735,-.4343,-.4531;2.6017,2.5977,-.4141;3.1464,-2.1567,.1965;-1.3962,.8596,-.4296;-1.6919,-1.5556,-.3252;-3.5769,-.0923,-.1383;-2.7625,1.0323,-.2663;-3.0587,-1.3872,-.1701;4.0989,2.3857,-.4609;4.3786,-2.7145,-.4738;2.2745,3.3394,-1.1417;2.2583,2.8993,.578;3.278,-2.0619,1.2766;2.2607,-2.7628,-.0084;-.7469,1.7169,-.5463;-1.2487,-2.543,-.346;-3.1916,2.0243,-.2446;-3.7125,-2.2419,-.0663;4.4104,2.0278,-1.4451;4.596,3.3407,-.2653;4.4282,1.6702,.2966;5.2482,-2.0837,-.2734;4.5788,-3.7153,-.0804;4.2349,-2.789,-1.5545; 0.6922878 0.1622336 0.1445319 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= 496 RedAO= T EigKep= 1.08D-06 NBF= 496 NBsUse= 496 1.00D-06 EigRej= -1.00D+00 NBFU= 496 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= 507 507 507 507 507 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1560.22637181823 -1560.22637181829 -0.000000000059 -1560.22637182 2 1.555941768082e+03 -6.962975890916e+03 2.204002300974e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246186420 LenY= 4245921710 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.5093 353.30 0.0223 0.000 75 77 0.24189 76 77 0.66119 -1560.09740704 2 Singlet-A 3.5435 349.89 0.0494 0.000 75 77 0.66215 76 77 -0.24282 3 Singlet-A 3.8068 325.69 0.0032 0.000 72 77 0.69139 74 77 0.10200 4 Singlet-A 4.0237 308.14 0.1017 0.000 73 77 0.57958 74 77 -0.38140 5 Singlet-A 4.0705 304.59 0.2751 0.000 73 77 0.38395 74 77 0.58013 6 Singlet-A 4.4554 278.28 0.0004 0.000 67 77 0.10179 68 77 0.68052 70 77 0.12438 7 Singlet-A 5.2890 234.42 0.0118 0.000 75 78 -0.30036 76 78 0.62289 8 Singlet-A 5.3339 232.45 0.0346 0.000 75 78 0.63181 76 78 0.30173 9 Singlet-A 5.4031 229.47 0.0007 0.000 70 77 0.27161 71 77 0.63688 10 Singlet-A 5.4641 226.91 0.0003 0.000 65 77 0.11137 70 77 0.61506 71 77 -0.29575 PT10997.400S 2024-05-16T22:07:40.000 -88.81943 -77.21759 -19.18699 -19.17301 -19.17297 -19.16860 -19.16740 -14.56783 -10.27302 -10.24504 -10.23652 -10.23513 -10.20962 -10.20933 -10.20055 -10.19934 -10.16354 -10.16332 -7.90741 -6.69755 -5.87184 -5.86403 -5.86390 -4.86016 -4.85932 -4.85782 -1.24906 -1.11926 -1.07324 -1.06904 -1.05033 -0.90099 -0.82295 -0.78996 -0.78357 -0.76573 -0.74107 -0.71538 -0.66539 -0.64978 -0.63082 -0.62601 -0.58748 -0.57736 -0.55297 -0.54924 -0.54160 -0.53335 -0.50277 -0.49251 -0.48303 -0.48077 -0.47152 -0.45543 -0.45194 -0.43738 -0.43405 -0.42145 -0.40462 -0.39605 -0.39012 -0.38581 -0.38435 -0.37398 -0.36140 -0.35625 -0.34101 -0.33700 -0.33587 -0.32983 -0.32631 -0.31502 -0.28732 -0.27809 -0.26015 -0.25853 -0.11166 -0.03955 -0.01690 -0.00184 0.01145 0.01514 0.01907 0.02597 0.02911 0.03086 0.03311 0.03687 0.04400 0.05028 0.05285 0.05617 0.05739 0.06155 0.06406 0.07645 0.07818 0.07867 0.08316 0.08386 0.08726 0.08939 0.10038 0.10178 0.10491 0.10689 0.11120 0.11411 0.11985 0.12315 0.13017 0.13239 0.13399 0.14067 0.14275 0.14463 0.14730 0.15107 0.15544 0.15679 0.16177 0.16402 0.16904 0.17624 0.17798 0.18149 0.18294 0.18566 0.18847 0.19577 0.19801 0.19989 0.20550 0.20686 0.21504 0.21677 0.21898 0.22128 0.22592 0.22745 0.23034 0.23251 0.24296 0.24442 0.24759 0.25318 0.25525 0.26107 0.26263 0.26646 0.27049 0.27361 0.27449 0.27894 0.28428 0.28569 0.29346 0.29571 0.30111 0.30652 0.30895 0.31565 0.31944 0.32276 0.32660 0.33131 0.33558 0.34488 0.34964 0.35525 0.35925 0.36642 0.36878 0.37258 0.38007 0.38476 0.39242 0.40054 0.40386 0.41405 0.42169 0.42594 0.43145 0.43730 0.43778 0.44450 0.45707 0.46385 0.47863 0.48898 0.49918 0.50227 0.51284 0.52132 0.52392 0.54163 0.54516 0.55149 0.55369 0.56226 0.56369 0.57104 0.58354 0.59423 0.60120 0.60484 0.61753 0.62685 0.63759 0.64102 0.64180 0.64878 0.65177 0.65763 0.65910 0.66882 0.67920 0.68409 0.68964 0.69333 0.70741 0.71381 0.71740 0.72235 0.72667 0.73725 0.74414 0.75519 0.76211 0.78154 0.79771 0.81624 0.82085 0.83442 0.84102 0.85016 0.85521 0.86012 0.86701 0.87752 0.88513 0.89045 0.89765 0.91436 0.92311 0.92789 0.94194 0.94771 0.95244 0.96142 0.97623 0.98321 0.99151 1.01191 1.02435 1.03664 1.03921 1.04369 1.05600 1.06280 1.07758 1.08444 1.10162 1.10780 1.11285 1.11635 1.14253 1.15607 1.17163 1.17521 1.18377 1.19751 1.20426 1.21660 1.22958 1.23785 1.24898 1.25898 1.26398 1.27384 1.29462 1.30565 1.32023 1.34382 1.35372 1.39871 1.41552 1.44991 1.45671 1.46306 1.47537 1.48825 1.50147 1.52078 1.53300 1.53710 1.54265 1.55064 1.55831 1.56270 1.56525 1.57617 1.57851 1.59185 1.59902 1.60114 1.61076 1.62350 1.62969 1.63592 1.64496 1.65562 1.66047 1.67954 1.68950 1.70606 1.71181 1.72530 1.73591 1.74941 1.75890 1.76120 1.77423 1.78951 1.79811 1.81781 1.82213 1.83463 1.83950 1.84090 1.85080 1.87041 1.87685 1.89897 1.91503 1.91735 1.93180 1.93872 1.95912 1.97715 1.98646 2.00182 2.01376 2.02515 2.03647 2.04665 2.05729 2.06812 2.07265 2.07763 2.10410 2.12817 2.17600 2.18871 2.20501 2.25525 2.25818 2.26634 2.28306 2.28557 2.31806 2.32574 2.34041 2.40493 2.41626 2.46021 2.46450 2.47231 2.47618 2.48836 2.49040 2.49999 2.50593 2.55873 2.57592 2.58453 2.59149 2.61651 2.62038 2.64167 2.64325 2.64505 2.65004 2.65444 2.68782 2.69679 2.70751 2.71392 2.73418 2.74844 2.75916 2.76707 2.77085 2.77782 2.78986 2.79694 2.80148 2.80786 2.83566 2.84928 2.85090 2.86568 2.87623 2.87940 2.89810 2.90148 2.90840 2.92114 2.93652 2.95817 2.98579 3.01850 3.03352 3.05486 3.06639 3.08701 3.10377 3.10758 3.17751 3.18348 3.25227 3.25479 3.27647 3.28954 3.31372 3.34877 3.35760 3.41896 3.43655 3.46410 3.49702 3.52746 3.61561 3.63369 3.67769 3.76375 3.80488 3.80608 3.81016 3.81247 3.81859 3.82012 3.82966 3.83948 3.96230 3.98007 3.99037 4.14070 4.14515 4.17711 4.22238 4.22770 4.51945 4.71918 4.82490 4.97276 5.00112 5.04518 5.05063 5.07111 5.09196 5.10704 5.12985 5.15892 5.18735 5.43962 5.50049 5.64673 5.74701 6.24041 7.24347 7.99667 13.96531 13.98963 14.03965 17.37485 17.38806 17.50391 23.57114 23.84914 23.85696 23.90339 23.93870 23.97129 23.97627 24.02306 24.09654 24.17418 35.38634 49.88034 49.89033 49.89855 49.92355 49.98768 163.36352 189.19955 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 S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H -0.174475 0.072276 -0.065610 -0.117638 -0.087510 -0.080863 -0.085678 -0.159836 -0.112574 -0.036006 -0.238085 0.344071 -0.678997 0.051371 -0.320398 0.172533 -0.573695 -0.484024 0.186346 0.194082 0.212491 0.204508 0.205851 0.180352 0.189465 0.190055 0.168699 0.168325 0.180376 0.163352 0.168836 0.162399 -0.00000 8.4290 -0.8902 -2.1970 8.7560 -155.0515 -99.8391 -129.6103 3.1289 0.8958 -3.1041 -26.8845 28.3278 -1.4433 3.1289 0.8958 -3.1041 383.4761 -0.6203 -16.4042 51.4340 -18.5267 -17.2763 -13.5274 -0.0789 -9.8647 -6.2955 -9326.8122 -1451.4628 -600.4223 43.2358 54.0798 34.8895 -25.8749 -45.7492 -5.5780 -1390.6733 -1330.6308 -378.4528 -28.1384 -9.0903 -9.1877 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON28 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum Parathion CONF61 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1560.2263718 RMSD=5.846e-10 PG=C01 [X(C10H14N1O5P1S1)] 0 -1.5033301502 0.505904964 -2.1029497007 0 -1.8129110313 0.1612008176 -0.2152947887 0 -0.6079262437 -0.638355665 0.5548881402 0 -2.0059560705 1.4174040909 0.748297502 0 -3.0450533689 -0.7692595044 0.1855438466 0 5.3429565799 1.2952633756 0.0699884788 0 5.6158659311 -0.8488318573 -0.0142281456 0 4.9000660718 0.147573711 0.0759598472 0 0.7431049311 -0.3931764627 0.4130566783 0 -2.7313881383 2.6396860062 0.3738457237 0 -3.2533118422 -2.0896390344 -0.4232758098 0 1.2653529288 0.9004752536 0.4522577141 0 1.5659176067 -1.5095796811 0.2708406595 0 3.4547622733 -0.0412559678 0.1955523803 0 2.6359668418 1.0783513624 0.3381309648 0 2.9367609736 -1.3362597576 0.1647060338 0 -4.2291803478 2.4267166565 0.3661189772 0 -4.5054305242 -2.6705911711 0.1877026262 0 -2.4276759194 3.3546586381 1.1374831162 0 -2.3573235771 2.9764366651 -0.5955398464 0 -3.3510823878 -1.9562005672 -1.5028865735 0 -2.3739856899 -2.7030630815 -0.2125249058 0 0.612037379 1.7533279049 0.5791853379 0 1.1229985716 -2.4968652261 0.2423950017 0 3.0648181112 2.0703601663 0.365389041 0 3.5940754305 -2.1869781962 0.050942461 0 -4.5710227575 2.0338800285 1.3266942174 0 -4.720556872 3.3883110304 0.1894244529 0 -4.534042376 1.73888398 -0.4263960432 0 -5.3688076445 -2.0326332271 -0.0171246796 0 -4.6925168395 -3.6565781465 -0.2473280597 0 -4.3955411533 -2.7838134053 1.268990651 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C10H14NO5PS)] 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 0 277.14946099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;8;3;4;5;6;7;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5033,.5059,-2.1029;-1.8129,.1612,-.2153;-.6079,-.6384,.5549;-2.006,1.4174,.7483;-3.0451,-.7693,.1855;5.343,1.2953,.07;5.6159,-.8488,-.0142;4.9001,.1476,.076;.7431,-.3932,.4131;-2.7314,2.6397,.3738;-3.2533,-2.0896,-.4233;1.2654,.9005,.4523;1.5659,-1.5096,.2708;3.4548,-.0413,.1956;2.636,1.0784,.3381;2.9368,-1.3363,.1647;-4.2292,2.4267,.3661;-4.5054,-2.6706,.1877;-2.4277,3.3547,1.1375;-2.3573,2.9764,-.5955;-3.3511,-1.9562,-1.5029;-2.374,-2.7031,-.2125;.612,1.7533,.5792;1.123,-2.4969,.2424;3.0648,2.0704,.3654;3.5941,-2.187,.0509;-4.571,2.0339,1.3267;-4.7206,3.3883,.1894;-4.534,1.7389,-.4264;-5.3688,-2.0326,-.0171;-4.6925,-3.6566,-.2473;-4.3955,-2.7838,1.269; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Parathion/gaussian/octanol/CONF #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 Parathion CONF61 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 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 952 A 844 A 844 1226 952 76 76 1642.8341580461 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0322566470 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.943683 0.000000 3.029056 1.638432 0.000000 3.035305 1.594937 2.493600 0.000000 3.039763 1.595181 2.468429 2.485541 0.000000 7.226091 7.250788 6.275908 7.381161 8.639116 0.000000 7.541951 7.499821 6.253302 7.988081 8.663588 2.163034 0.000000 6.773443 6.719306 5.584356 7.053910 7.998595 1.230195 1.230174 0.000000 3.490717 2.689866 1.380404 3.308765 3.813574 4.911941 4.912636 4.205517 0.000000 3.492229 2.708058 3.909914 1.469843 3.428521 8.191144 9.055220 8.033583 4.612146 0.000000 3.552547 2.680353 3.171923 3.902285 1.468821 9.251849 8.964889 8.469470 4.421401 4.824347 0.000000 3.788189 3.235408 2.426460 3.325104 4.630200 4.114467 4.712181 3.730898 1.395641 4.359466 5.488686 0.000000 4.372338 3.800568 2.359091 4.642573 4.670803 4.708876 4.113385 3.728362 1.394131 5.974433 4.903391 2.435491 0.000000 5.492283 5.287548 4.122025 5.679143 6.540466 2.316749 2.316583 1.462485 2.743035 6.744457 7.041099 2.397138 2.393612 0.000000 4.839458 4.576020 3.676535 4.672327 5.975863 2.728872 3.566229 2.461956 2.398736 5.589950 6.730491 1.386812 2.801236 1.394373 0.000000 5.315096 4.994614 3.633747 5.688031 6.008663 3.567024 2.728957 2.462561 2.400669 6.926745 6.263410 2.807005 1.385827 1.395103 2.439447 0.000000 4.149226 3.362880 4.748029 2.471335 3.413067 9.643323 10.382621 9.413917 5.716434 1.512877 4.687529 5.703221 7.006188 8.072358 6.996365 8.096374 0.000000 4.934554 3.928246 4.410821 4.824245 2.397450 10.617560 10.285924 9.819262 5.725777 5.601867 1.509504 6.791498 6.181919 8.383206 8.067016 7.560898 5.107905 0.000000 4.412507 3.522232 4.426632 2.020462 4.277154 8.109463 9.148461 8.068955 4.962350 1.089297 5.723462 4.486760 6.353005 6.857299 5.609012 7.192231 2.168294 6.443817 0.000000 3.017468 2.892494 4.177391 2.088047 3.887583 7.909715 8.862412 7.818125 4.688733 1.092261 5.147581 4.304797 6.022191 6.596411 5.422861 6.870564 2.175047 6.092352 1.775210 0.000000 3.136276 2.916719 3.673698 4.272985 2.086452 9.414471 9.156884 8.660258 4.782913 5.002831 1.092211 5.770153 5.246186 7.271260 6.960073 6.534689 4.845018 2.168171 6.002454 5.112900 0.000000 3.824817 2.918702 2.823279 4.246984 2.085279 8.695840 8.204586 7.818004 3.929781 5.386700 1.092666 5.164515 4.144983 6.420751 6.300948 5.496770 5.485546 2.168938 6.206561 5.692424 1.782570 0.000000 3.636577 3.007730 2.684968 2.644869 4.460125 4.780241 5.671126 4.606395 2.156909 3.465009 5.542044 1.081799 3.413434 3.383606 2.147089 3.888661 4.892468 6.775898 3.480778 3.419514 5.813944 5.422413 0.000000 4.627621 3.986773 2.558869 5.036646 4.512262 5.676091 4.792466 4.613783 2.144516 6.423218 4.445340 3.406792 1.082460 3.386640 3.883351 2.154710 7.273430 5.631375 6.902811 6.540016 4.832776 3.532473 4.294025 0.000000 5.422932 5.270135 4.567505 5.126960 6.739905 2.424449 3.895335 2.673764 3.385504 5.824106 7.605679 2.148081 3.882217 2.154025 1.081082 3.414928 7.302698 8.934028 5.693245 5.580679 7.801758 7.259486 2.482408 4.964407 0.000000 6.154219 5.900875 4.506552 6.696135 6.790145 3.896788 2.425391 2.675139 3.387755 7.963193 6.864479 3.887978 2.149569 2.155097 3.415088 1.081076 9.087841 8.115084 8.255410 7.905564 7.120594 5.996125 4.969668 2.497780 4.301618 0.000000 4.848495 3.673124 4.841762 2.700769 3.389454 10.020571 10.671495 9.737762 5.913146 2.158513 4.669279 6.009370 7.164703 8.366534 7.336961 8.311130 1.092649 4.840832 2.524716 3.079588 5.041381 5.443785 5.244196 7.356986 7.696201 9.279656 0.000000 4.890173 4.362619 5.767264 3.400863 4.482490 10.279563 11.173025 10.152420 6.648403 2.133364 5.704047 6.487644 7.969675 8.865541 7.712099 8.997594 1.094228 6.062720 2.481381 2.524021 5.770891 6.540092 5.591211 8.293687 7.898102 10.011800 1.774888 0.000000 3.676450 3.152492 4.693461 2.806149 2.980326 9.899409 10.482690 9.580555 5.753142 2.168270 4.037062 5.925196 6.946090 8.208332 7.240845 8.100544 1.092765 4.452124 3.081108 2.509632 4.026397 4.943934 5.243428 7.098659 7.647188 9.039167 1.778121 1.770489 0.000000 5.073141 4.182891 4.993716 4.878258 2.652739 11.217147 11.048278 10.498178 6.342582 5.379536 2.154885 7.268805 6.960382 9.047994 8.595397 8.336694 4.618596 1.092870 6.245501 5.873192 2.506900 3.075161 7.103492 6.513556 9.386528 8.964470 4.356471 5.463472 3.884415 0.000000 5.562419 4.782112 5.141702 5.827021 3.352331 11.195184 10.686465 10.324424 6.374314 6.623807 2.134846 7.533417 6.636724 8.924397 8.744655 7.984956 6.131678 1.093811 7.496976 7.040686 2.503429 2.507187 7.621581 5.950209 9.661754 8.421182 5.905389 7.058470 5.400758 1.774136 0.000000 5.527849 4.188817 4.411231 4.861221 2.656332 10.626138 10.277114 9.819606 5.731793 5.743260 2.156463 6.803437 6.177294 8.384578 8.076195 7.554966 5.290792 1.092739 6.447529 6.388371 3.075572 2.507608 6.792446 5.620544 8.946310 8.103939 4.821234 6.274250 4.832009 1.779217 1.774580 0.000000 C10H14NO5PS 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 0 277.14946099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;8;3;4;5;6;7;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4509,.3758,2.022;1.7011,.0991,.1144;.4723,-.6732,-.6458;1.8644,1.3891,-.8092;2.9198,-.8155,-.3578;-5.4597,1.2375,.094;-5.7307,-.9085,.1099;-5.0177,.0911,.0331;-.8735,-.4343,-.4531;2.6017,2.5977,-.4141;3.1464,-2.1567,.1965;-1.3962,.8596,-.4296;-1.6919,-1.5556,-.3252;-3.5769,-.0923,-.1383;-2.7625,1.0323,-.2663;-3.0587,-1.3872,-.1701;4.0989,2.3857,-.4609;4.3786,-2.7145,-.4738;2.2745,3.3394,-1.1417;2.2583,2.8993,.578;3.278,-2.0619,1.2766;2.2607,-2.7628,-.0084;-.7469,1.7169,-.5463;-1.2487,-2.543,-.346;-3.1916,2.0243,-.2446;-3.7125,-2.2419,-.0663;4.4104,2.0278,-1.4451;4.596,3.3407,-.2653;4.4282,1.6702,.2966;5.2482,-2.0837,-.2734;4.5788,-3.7153,-.0804;4.2349,-2.789,-1.5545; 0.6922878 0.1622336 0.1445319 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= 844 RedAO= T EigKep= 1.20D-06 NBF= 844 NBsUse= 842 1.00D-06 EigRej= 9.62D-07 NBFU= 842 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= 930 930 930 930 930 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1560.23032245233 -1560.31961100512 -0.089288552793 -1560.31722329680 0.002387708320 -1560.32187998033 -0.004656683527 -1560.32192680468 -0.000046824355 -1560.32193547154 -0.000008666860 -1560.32193639027 -0.000000918724 -1560.32193642797 -0.000000037707 -1560.32193644270 -0.000000014730 -1560.32193644358 -0.000000000880 -1560.32193644398 -0.000000000395 -1560.32193644397 0.000000000008 -1560.32193644 12 1.555551331536e+03 -6.963372785469e+03 2.204694067447e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244888648 LenY= 4243981392 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. PT12261.200S 2024-05-16T22:16:15.000 -88.81553 -77.20141 -19.18472 -19.17134 -19.17131 -19.16636 -19.16517 -14.56497 -10.26996 -10.24209 -10.23382 -10.23259 -10.20715 -10.20699 -10.19789 -10.19682 -10.16196 -10.16166 -7.90300 -6.67750 -5.86645 -5.86026 -5.86014 -4.84062 -4.83963 -4.83800 -1.24267 -1.11128 -1.06764 -1.06273 -1.04410 -0.89749 -0.81866 -0.78549 -0.78070 -0.76354 -0.73448 -0.71052 -0.66140 -0.64694 -0.62841 -0.62245 -0.58450 -0.57476 -0.55011 -0.54530 -0.53900 -0.52977 -0.50016 -0.49000 -0.48125 -0.47838 -0.46947 -0.45332 -0.45012 -0.43468 -0.43198 -0.41929 -0.40289 -0.39483 -0.38903 -0.38466 -0.38314 -0.37231 -0.35950 -0.35443 -0.33926 -0.33485 -0.33482 -0.32840 -0.32488 -0.31366 -0.28618 -0.27642 -0.25870 -0.25699 -0.10922 -0.03900 -0.01500 -0.00188 0.01072 0.01440 0.01958 0.02574 0.02765 0.02987 0.03188 0.03563 0.04333 0.04906 0.05149 0.05549 0.05597 0.06083 0.06358 0.07504 0.07656 0.07702 0.08158 0.08261 0.08567 0.08805 0.09901 0.10165 0.10360 0.10556 0.11012 0.11244 0.11893 0.12067 0.12755 0.13021 0.13199 0.13793 0.13878 0.14175 0.14495 0.14930 0.15233 0.15421 0.15816 0.16001 0.16571 0.16951 0.17438 0.17712 0.17911 0.18139 0.18564 0.18763 0.19382 0.19455 0.20033 0.20088 0.20670 0.20823 0.21546 0.21671 0.21845 0.22117 0.22575 0.22804 0.23410 0.23735 0.23998 0.24313 0.24725 0.25322 0.25609 0.25869 0.26265 0.26517 0.26688 0.26804 0.27246 0.27613 0.28233 0.28605 0.28788 0.29077 0.29753 0.30065 0.30404 0.30559 0.30906 0.31688 0.31753 0.32055 0.32670 0.33107 0.33300 0.33951 0.34129 0.34353 0.34613 0.34961 0.35497 0.35556 0.36488 0.36746 0.37382 0.37489 0.38216 0.38736 0.39053 0.39968 0.40479 0.40619 0.40994 0.41164 0.41787 0.42013 0.42969 0.43166 0.43503 0.44052 0.44730 0.45092 0.45237 0.45670 0.46756 0.47251 0.47614 0.48025 0.48474 0.48637 0.49284 0.50013 0.50156 0.51221 0.51992 0.52159 0.52650 0.52928 0.53789 0.54506 0.54660 0.55017 0.55672 0.56091 0.56475 0.57633 0.58242 0.58283 0.58819 0.58853 0.59045 0.59399 0.60261 0.60768 0.61407 0.61908 0.62448 0.62766 0.63001 0.63149 0.63737 0.64551 0.64916 0.65087 0.65890 0.66792 0.67055 0.67500 0.68800 0.69038 0.69137 0.69912 0.70081 0.70911 0.71181 0.71999 0.72382 0.72659 0.73168 0.74173 0.74462 0.74905 0.76245 0.77459 0.77774 0.78326 0.79146 0.79539 0.80642 0.80971 0.81715 0.81992 0.82596 0.83161 0.84005 0.85091 0.85385 0.86276 0.87167 0.87550 0.88335 0.89320 0.91027 0.91174 0.91947 0.92122 0.92345 0.93657 0.94004 0.94588 0.96054 0.96139 0.96656 0.97759 0.98330 0.98882 0.99652 1.00237 1.00304 1.01067 1.01660 1.01943 1.02668 1.03395 1.04142 1.04856 1.05093 1.05420 1.06141 1.06362 1.07052 1.07805 1.08204 1.08913 1.09040 1.10334 1.10570 1.11339 1.11605 1.12305 1.12789 1.13154 1.13842 1.14134 1.14273 1.14924 1.15803 1.16140 1.16452 1.16886 1.17250 1.18441 1.19160 1.19317 1.20196 1.20654 1.21386 1.22312 1.22605 1.22702 1.23675 1.24253 1.24741 1.25082 1.25312 1.25925 1.26626 1.26998 1.27390 1.27997 1.28661 1.29354 1.29600 1.30322 1.31225 1.31462 1.31901 1.32144 1.32952 1.33451 1.33928 1.34486 1.34773 1.35389 1.35555 1.36144 1.36343 1.37404 1.38484 1.39369 1.39548 1.40930 1.42124 1.42284 1.42544 1.43016 1.43288 1.43957 1.44437 1.45460 1.45736 1.46346 1.47232 1.47394 1.49259 1.49679 1.50708 1.51425 1.52076 1.52776 1.53564 1.54199 1.54355 1.55133 1.55547 1.56049 1.57806 1.58463 1.60340 1.61062 1.62489 1.62833 1.63296 1.63840 1.65806 1.66480 1.68304 1.68690 1.68940 1.69591 1.70828 1.71698 1.72052 1.72323 1.74062 1.74897 1.78078 1.78597 1.80898 1.81910 1.83000 1.84762 1.85284 1.86342 1.86907 1.87889 1.88415 1.90123 1.92149 1.92816 1.94920 1.95538 1.96823 1.96987 1.98742 1.98871 2.00532 2.01286 2.02302 2.03178 2.03656 2.04766 2.05446 2.06597 2.07732 2.08708 2.11069 2.11443 2.12309 2.12789 2.14421 2.15435 2.18140 2.18672 2.19267 2.20790 2.21391 2.23225 2.24120 2.24607 2.26925 2.27321 2.28743 2.30494 2.30867 2.32106 2.33370 2.34521 2.34966 2.35403 2.37097 2.37929 2.40553 2.42218 2.43859 2.45095 2.46997 2.48422 2.49351 2.50659 2.51150 2.55804 2.58471 2.61370 2.62234 2.64974 2.66576 2.66671 2.68616 2.69135 2.72256 2.72669 2.73911 2.75036 2.75271 2.77039 2.78511 2.80109 2.81806 2.83519 2.84779 2.86832 2.87739 2.88194 2.88743 2.88987 2.90216 2.91289 2.91613 2.92950 2.93427 2.94380 2.95590 2.97372 2.97836 3.00691 3.02374 3.02844 3.03555 3.04481 3.05049 3.05588 3.06095 3.07109 3.09186 3.10978 3.12442 3.13801 3.16321 3.16878 3.17239 3.17932 3.18931 3.20806 3.22018 3.22586 3.23039 3.24365 3.25292 3.25859 3.26856 3.27478 3.30715 3.30938 3.31895 3.32922 3.33452 3.34149 3.34935 3.36296 3.36600 3.37619 3.38665 3.38735 3.40412 3.40918 3.41414 3.42612 3.43118 3.47632 3.49702 3.51649 3.52979 3.53521 3.54840 3.55247 3.55727 3.56629 3.58551 3.60285 3.60873 3.61883 3.62968 3.63134 3.64390 3.65068 3.65602 3.66075 3.66698 3.66841 3.68559 3.70506 3.70943 3.71125 3.72198 3.79612 3.81229 3.81629 3.83046 3.83627 3.84908 3.85522 3.85984 3.86665 3.89297 3.92152 3.93133 3.93796 3.94218 3.96507 3.99123 4.03838 4.07024 4.07601 4.08374 4.08977 4.11082 4.13269 4.14159 4.17031 4.18897 4.20314 4.22876 4.23012 4.24220 4.25853 4.26169 4.27321 4.28826 4.29057 4.30154 4.30362 4.30798 4.31434 4.32405 4.33400 4.33803 4.34517 4.35711 4.37569 4.39238 4.39391 4.40065 4.40813 4.42751 4.43654 4.45391 4.47008 4.48284 4.50416 4.50671 4.51843 4.52721 4.53440 4.53977 4.54379 4.56460 4.58890 4.60984 4.61134 4.62116 4.63154 4.66668 4.67304 4.68288 4.69876 4.72464 4.73606 4.74714 4.75991 4.77997 4.80378 4.81057 4.81987 4.85979 4.86852 4.87800 4.89406 4.95192 5.01241 5.02131 5.03020 5.03634 5.07179 5.08264 5.09999 5.12008 5.12987 5.15614 5.15988 5.16799 5.19300 5.21127 5.23401 5.24374 5.28058 5.30081 5.30277 5.35775 5.37250 5.37982 5.39088 5.40907 5.43186 5.44198 5.46932 5.47010 5.48492 5.51122 5.53244 5.53792 5.54649 5.57351 5.58202 5.59490 5.61655 5.62251 5.66406 5.68641 5.70512 5.70938 5.74653 5.75101 5.75948 5.79412 5.80727 5.81422 5.83670 5.84124 5.86212 5.87943 5.90444 5.94679 5.95139 5.97430 5.99827 6.16337 6.24189 6.25013 6.31459 6.34227 6.34689 6.38343 6.41883 6.45832 6.64593 6.74790 6.91068 7.06975 7.10382 7.13168 7.14417 7.17892 7.19958 7.20333 7.21089 7.21374 7.21573 7.25794 7.32493 7.32816 7.33981 7.37050 7.39521 7.42219 7.42735 7.43085 7.45926 7.46520 7.48263 7.53655 7.60051 7.63632 7.64635 7.71993 7.75115 7.81339 7.83497 7.87684 7.88461 7.90946 7.91916 7.95464 7.97055 8.00504 8.03540 8.06152 8.14321 8.17854 8.21637 8.21979 8.23873 8.25115 8.27841 8.30166 8.32558 8.37970 8.39247 8.47430 8.48565 8.64762 9.36938 10.31251 10.37125 10.71883 11.20247 11.27058 14.25184 14.28427 14.28682 14.28841 14.30133 14.33957 14.34960 14.38631 14.39919 14.40661 14.41805 14.43406 14.45613 14.48181 14.53461 14.56101 14.57199 14.59310 14.65626 14.71518 14.78437 14.82879 14.85496 14.90491 14.90847 14.96736 15.03558 15.41988 17.53068 17.54511 17.78817 24.01857 24.22077 24.23117 24.50023 24.51274 24.93849 24.99507 25.35473 25.43535 25.79627 36.11755 50.16821 50.17791 50.21454 50.33207 50.49915 164.40005 189.37475 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 S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H -0.666882 1.022798 -0.713523 -0.522997 -0.603523 -0.452013 -0.456997 -0.064525 0.670426 0.198705 0.120417 0.298057 -0.203719 0.724786 -0.445417 -0.254838 -0.570404 -0.525793 0.166762 0.184729 0.198218 0.190241 0.181666 0.167879 0.184152 0.183675 0.165223 0.165507 0.178838 0.159118 0.161588 0.157843 -0.00000 8.3818 -0.9073 -2.4375 8.7761 -153.6898 -99.6845 -128.7104 2.9912 0.3603 -3.0490 -26.3282 27.6770 -1.3488 2.9912 0.3603 -3.0490 375.8839 -0.2993 -17.2609 48.6702 -18.5320 -17.7326 -12.8782 0.0168 -10.1461 -6.1298 -9244.2642 -1456.9747 -599.8655 42.1125 48.2949 32.9582 -25.1766 -46.3843 -5.9356 -1384.4323 -1326.3555 -377.4430 -27.4181 -9.9502 -8.5868 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON28 APULGAR 2024-05-16T00:00:00.000 0 Single Point Parathion CONF61 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1560.3219364 RMSD=4.219e-09 Dipole=-3.3258113,-0.3897333,0.8418813 Quadrupole=-19.5696004,20.3890948,-0.8194944,-2.3099431,-0.398181,2.9621956 PG=C01 [X(C10H14N1O5P1S1)] 0 -1.5033301502 0.505904964 -2.1029497007 0 -1.8129110313 0.1612008176 -0.2152947887 0 -0.6079262437 -0.638355665 0.5548881402 0 -2.0059560705 1.4174040909 0.748297502 0 -3.0450533689 -0.7692595044 0.1855438466 0 5.3429565799 1.2952633756 0.0699884788 0 5.6158659311 -0.8488318573 -0.0142281456 0 4.9000660718 0.147573711 0.0759598472 0 0.7431049311 -0.3931764627 0.4130566783 0 -2.7313881383 2.6396860062 0.3738457237 0 -3.2533118422 -2.0896390344 -0.4232758098 0 1.2653529288 0.9004752536 0.4522577141 0 1.5659176067 -1.5095796811 0.2708406595 0 3.4547622733 -0.0412559678 0.1955523803 0 2.6359668418 1.0783513624 0.3381309648 0 2.9367609736 -1.3362597576 0.1647060338 0 -4.2291803478 2.4267166565 0.3661189772 0 -4.5054305242 -2.6705911711 0.1877026262 0 -2.4276759194 3.3546586381 1.1374831162 0 -2.3573235771 2.9764366651 -0.5955398464 0 -3.3510823878 -1.9562005672 -1.5028865735 0 -2.3739856899 -2.7030630815 -0.2125249058 0 0.612037379 1.7533279049 0.5791853379 0 1.1229985716 -2.4968652261 0.2423950017 0 3.0648181112 2.0703601663 0.365389041 0 3.5940754305 -2.1869781962 0.050942461 0 -4.5710227575 2.0338800285 1.3266942174 0 -4.720556872 3.3883110304 0.1894244529 0 -4.534042376 1.73888398 -0.4263960432 0 -5.3688076445 -2.0326332271 -0.0171246796 0 -4.6925168395 -3.6565781465 -0.2473280597 0 -4.3955411533 -2.7838134053 1.268990651