Gaussian 16 GINC-GALAPAGAR APULGAR Optimization Sulfotep CONF3 water EM64L-G16RevC.01 28-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 85 85 526 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C8H20O5P2S2)] C1[X(C8H20O5P2S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 302.16012199999994 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;5;6;7;8;9;3;4;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0P0O0O0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.826,1.4761,-.135;2.3549,.1736,-1.4878;-1.4369,.1868,-.3919;1.5378,.4014,.2317;-.0435,.769,.2146;-1.1441,-.1521,-1.9054;-1.5871,-1.235,.3012;2.0725,1.578,1.1561;1.634,-.8119,1.2469;-.6787,-1.4123,-2.4507;-2.3366,-1.4523,1.5176;1.6142,2.947,1.0988;2.2957,-2.0711,1.0093;-1.8392,-2.2739,-2.8764;-1.6724,-.8592,2.7344;1.8042,3.6041,-.2458;1.2907,-3.1876,.8988;-.062,-1.1363,-3.3034;-.035,-1.9282,-1.7388;-3.3439,-1.054,1.386;-2.4096,-2.5345,1.6014;.569,2.9842,1.4098;2.203,3.4572,1.8585;2.9089,-2.0039,.1096;2.9602,-2.2219,1.8591;-1.4506,-3.1782,-3.3452;-2.4573,-2.5764,-2.032;-2.4685,-1.7653,-3.6065;-.6634,-1.2439,2.8762;-1.6324,.2295,2.6932;-2.2584,-1.1315,3.6126;1.1678,3.1719,-1.0175;1.5336,4.6561,-.1509;2.8404,3.5533,-.578;.6493,-3.2444,1.7788;.6654,-3.0821,.0132;1.8263,-4.1337,.8159; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5802665/Gau-1527200.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5802665/" chk=/home/apulgar/almacen/pesticidas/G1/Sulfotep/gaussian/water/CONF3/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 Sulfotep CONF3 water 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 32 32 31 31 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 5 6 7 5 8 9 10 11 12 13 14 18 19 15 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.9126 1.9173 1.6273 1.5783 1.5889 1.6236 1.589 1.5849 1.4498 1.4452 1.4448 1.4422 1.5068 1.088 1.0897 1.5078 1.0911 1.0879 1.5086 1.091 1.0882 1.5063 1.0908 1.0892 1.0902 1.0893 1.0898 1.0892 1.0902 1.0903 1.0897 1.0904 1.0893 1.0904 1.0893 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 1 1 1 5 5 6 2 2 2 5 5 8 3 3 3 4 4 6 6 6 14 14 18 7 7 7 15 15 20 8 8 8 16 16 22 9 9 9 17 17 24 10 10 10 26 26 27 11 11 11 29 29 30 12 12 12 32 32 33 13 13 13 35 35 36 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 6 7 6 7 7 5 8 9 8 9 9 4 10 11 12 13 14 18 19 18 19 19 15 20 21 20 21 21 16 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 109.3093 114.098 118.4238 105.9847 103.7965 104.1019 115.6282 117.7959 117.2348 99.5704 103.8344 100.0072 139.1914 127.3628 123.4148 124.8747 126.2086 110.8572 104.8498 110.823 111.1094 111.6419 107.2985 113.0619 108.8033 104.426 111.1283 111.0231 108.0804 114.0856 108.9581 104.1785 111.0906 110.4788 107.6583 110.6779 109.8772 105.8022 111.1113 111.1995 108.0051 108.7419 112.1318 111.5387 107.7721 107.7511 108.7417 111.974 112.2363 108.3642 108.8812 107.7481 107.4371 112.6399 108.1469 111.7987 107.4224 108.7226 107.9106 111.8345 111.7724 108.725 108.871 107.7634 107.7108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 1 6 7 1 5 7 1 5 6 2 8 9 2 5 9 2 5 8 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 7 7 7 8 8 8 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 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 5 5 6 6 6 7 7 7 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 4 4 4 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 14 18 19 15 20 21 16 22 23 17 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 -170.5004 -47.1056 62.2432 -148.9903 90.6828 -18.4487 -27.6053 93.7315 -155.5325 54.8491 -177.8939 -75.008 85.6987 -40.0851 -146.1061 0.924 129.8078 -127.6402 92.6854 -147.3316 -31.8665 -70.4249 53.5492 168.77 -58.8912 65.8816 -179.4352 -111.0696 12.0116 128.3655 175.9746 -64.9504 57.2865 59.802 178.877 -58.8861 -59.9395 59.1355 -178.6276 -57.0275 65.7896 -175.7323 -179.7171 -56.9 61.5781 59.9541 -177.2288 -58.7507 67.7099 -173.7293 -55.0675 -55.9193 62.6416 -178.6967 -175.3314 -56.7705 61.8912 -55.758 66.6016 -174.6295 -178.1213 -55.7617 63.0071 61.5378 -176.1026 -57.3337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 543 A 526 A 828 543 2152.8122290465 37 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= 526 RedAO= T EigKep= 1.23D-05 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 Berny optimization. local minimum Step number 57 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00139 0.00314 0.00346 0.00349 0.00464 0.00611 0.00665 0.00876 0.01126 0.01342 0.01800 0.04706 0.05119 0.05313 0.05515 0.05581 0.05606 0.05665 0.05718 0.05754 0.05787 0.05931 0.05983 0.05988 0.06059 0.06207 0.06335 0.06686 0.09225 0.11452 0.11744 0.11868 0.12055 0.13556 0.13729 0.13904 0.14090 0.14153 0.14600 0.14770 0.15012 0.15647 0.15882 0.15937 0.15967 0.16016 0.16022 0.16048 0.16110 0.16262 0.16340 0.16511 0.16748 0.17370 0.18547 0.19407 0.20844 0.21814 0.22022 0.23181 0.23418 0.24693 0.25824 0.27675 0.28809 0.30482 0.31629 0.32267 0.32524 0.32983 0.34403 0.34696 0.34713 0.34731 0.34772 0.34791 0.34807 0.34854 0.34882 0.34898 0.34944 0.34966 0.35025 0.35028 0.35064 0.35082 0.35262 0.35424 0.35714 0.38190 0.39006 0.39120 0.40961 0.41878 0.42079 0.46179 0.47868 0.50747 0.52651 0.54579 0.56396 0.58595 0.61727 0.89773 -2.09313156e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.66758 3.67500 3.07991 3.00152 3.01756 3.08394 3.01565 3.00928 2.79644 2.78005 2.78509 2.77850 2.85317 2.05663 2.05567 2.86067 2.06318 2.05727 2.85835 2.06108 2.05744 2.85510 2.05976 2.06049 2.06733 2.06356 2.06442 2.06042 2.06382 2.06687 2.06384 2.06695 2.06407 2.06411 2.06200 2.06675 1.91736 1.99301 2.06613 1.85724 1.81589 1.79514 1.98928 2.05701 2.04821 1.74191 1.84351 1.74155 2.50015 2.18910 2.16612 2.18457 2.20675 1.91276 1.81952 1.90347 1.96454 1.95397 1.90417 1.96867 1.88068 1.80009 1.95606 1.94802 1.90252 1.96607 1.87980 1.79791 1.95691 1.94999 1.90521 1.88774 1.90633 1.85026 1.95775 1.95825 1.89988 1.90042 1.93642 1.93444 1.89396 1.89264 1.90500 1.93767 1.95318 1.88812 1.89924 1.89725 1.88695 1.94814 1.89258 1.93768 1.88590 1.90416 1.89388 1.93580 1.93660 1.89943 1.90095 1.89207 1.89810 -2.91730 -0.75143 1.13743 -2.74330 1.42164 -0.48192 -0.71313 1.41991 -2.92870 1.16803 -2.90603 -1.10584 1.68639 -0.47613 -2.35914 -0.33991 1.89935 -2.58338 1.75860 -2.41795 -0.38602 -1.19785 0.97050 2.98124 -1.14715 1.01989 3.03228 -2.33115 -0.19586 1.84860 3.08380 -1.11608 1.00332 1.06760 -3.13228 -1.01288 -1.08497 0.99833 3.11773 -0.97456 1.15132 -3.05493 -3.10090 -0.97502 1.10193 1.04262 -3.11468 -1.03774 1.16128 -3.04642 -0.96739 -0.96261 1.11288 -3.09127 -3.10785 -1.03236 1.04667 -1.02686 1.08846 -3.10684 -3.13036 -1.01503 1.07285 1.00778 3.12310 -1.07221 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00002 -0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00065 -0.00069 -0.00069 0.00004 0.00007 0.00009 0.00036 0.00039 0.00033 0.00077 0.00074 0.00080 0.00062 0.00063 0.00062 0.00031 0.00027 0.00033 -0.00026 -0.00026 -0.00026 -0.00035 -0.00036 -0.00034 -0.00042 -0.00043 -0.00042 -0.00051 -0.00054 -0.00051 0.00015 0.00014 0.00015 0.00014 0.00013 0.00013 0.00016 0.00015 0.00015 -0.00011 -0.00010 -0.00010 -0.00011 -0.00011 -0.00010 -0.00011 -0.00011 -0.00010 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00005 0.00005 0.00005 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 3.66758 3.67500 3.07987 3.00152 3.01757 3.08387 3.01563 3.00934 2.79640 2.78005 2.78508 2.77852 2.85317 2.05663 2.05567 2.86067 2.06317 2.05727 2.85835 2.06108 2.05744 2.85510 2.05975 2.06049 2.06733 2.06356 2.06442 2.06043 2.06382 2.06687 2.06385 2.06695 2.06407 2.06411 2.06201 2.06675 1.91738 1.99301 2.06615 1.85718 1.81587 1.79517 1.98927 2.05697 2.04820 1.74195 1.84350 1.74160 2.50024 2.18908 2.16609 2.18463 2.20671 1.91278 1.81952 1.90347 1.96453 1.95396 1.90417 1.96865 1.88070 1.80010 1.95606 1.94802 1.90252 1.96601 1.87983 1.79792 1.95691 1.95000 1.90520 1.88770 1.90634 1.85028 1.95774 1.95825 1.89989 1.90042 1.93641 1.93445 1.89395 1.89264 1.90500 1.93767 1.95319 1.88813 1.89924 1.89723 1.88695 1.94812 1.89260 1.93767 1.88591 1.90416 1.89388 1.93580 1.93659 1.89943 1.90096 1.89207 1.89810 -2.91795 -0.75212 1.13674 -2.74325 1.42171 -0.48183 -0.71277 1.42031 -2.92837 1.16880 -2.90530 -1.10504 1.68700 -0.47550 -2.35852 -0.33960 1.89962 -2.58304 1.75834 -2.41821 -0.38628 -1.19820 0.97014 2.98089 -1.14757 1.01945 3.03186 -2.33166 -0.19640 1.84809 3.08395 -1.11594 1.00347 1.06774 -3.13215 -1.01274 -1.08482 0.99847 3.11788 -0.97468 1.15121 -3.05502 -3.10101 -0.97512 1.10183 1.04251 -3.11479 -1.03784 1.16129 -3.04641 -0.96737 -0.96260 1.11290 -3.09125 -3.10785 -1.03236 1.04668 -1.02681 1.08851 -3.10679 -3.13029 -1.01496 1.07292 1.00783 3.12315 -1.07215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001477 0.000458 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.046568e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 5 6 7 5 8 9 10 11 12 13 14 18 19 15 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.9408 1.9447 1.6298 1.5883 1.5968 1.632 1.5958 1.5924 1.4798 1.4711 1.4738 1.4703 1.5098 1.0883 1.0878 1.5138 1.0918 1.0887 1.5126 1.0907 1.0887 1.5109 1.09 1.0904 1.094 1.092 1.0924 1.0903 1.0921 1.0937 1.0921 1.0938 1.0923 1.0923 1.0912 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 1 1 1 5 5 6 2 2 2 5 5 8 3 3 3 4 4 6 6 6 14 14 18 7 7 7 15 15 20 8 8 8 16 16 22 9 9 9 17 17 24 10 10 10 26 26 27 11 11 11 29 29 30 12 12 12 32 32 33 13 13 13 35 35 36 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 6 7 6 7 7 5 8 9 8 9 9 4 10 11 12 13 14 18 19 18 19 19 15 20 21 20 21 21 16 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 109.8568 114.1913 118.3803 106.4121 104.0426 102.854 113.9774 117.858 117.354 99.8041 105.6253 99.7833 143.2478 125.4259 124.1098 125.1664 126.4372 109.5929 104.2507 109.061 112.56 111.9544 109.1006 112.7966 107.7552 103.1375 112.0742 111.6133 109.0063 112.6473 107.7048 103.0125 112.1224 111.7259 109.1603 108.1594 109.2245 106.0119 112.171 112.1994 108.8551 108.8862 110.9488 110.835 108.5158 108.4404 109.1483 111.02 111.9091 108.1812 108.8186 108.7042 108.1143 111.6201 108.4371 111.0206 108.0543 109.1002 108.5113 110.9133 110.9587 108.8293 108.9166 108.4077 108.7531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 1 6 7 1 5 7 1 5 6 2 8 9 2 5 9 2 5 8 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 7 7 7 8 8 8 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 12 12 12 12 12 13 13 13 13 13 13 13 13 5 5 5 6 6 6 7 7 7 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 4 4 4 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 14 18 19 15 20 21 16 22 23 17 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 -167.149 -43.0539 65.17 -157.1794 81.4542 -27.6121 -40.8595 81.3551 -167.802 66.9234 -166.5035 -63.3601 96.6229 -27.2802 -135.1688 -19.4754 108.8248 -148.0165 100.7606 -138.5381 -22.1175 -68.6315 55.6055 170.8122 -65.7266 58.4352 173.7369 -133.5648 -11.2219 105.9169 176.6887 -63.9468 57.486 61.1692 -179.4664 -58.0336 -62.1645 57.1999 178.6328 -55.8384 65.9655 -175.0343 -177.6682 -55.8643 63.1358 59.7378 -178.4583 -59.4581 66.5364 -174.547 -55.4272 -55.1532 63.7634 -177.1168 -178.0667 -59.15 59.9697 -58.8349 62.3642 -178.009 -179.3562 -58.1571 61.4697 57.7413 178.9404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0475147374 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.16012199999994 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;5;6;7;8;9;3;4;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0P0O0O0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.826,1.4761,-.135;2.3549,.1736,-1.4878;-1.4369,.1868,-.3919;1.5378,.4014,.2317;-.0435,.769,.2146;-1.1441,-.1521,-1.9054;-1.5871,-1.235,.3012;2.0725,1.578,1.1561;1.634,-.8119,1.2469;-.6787,-1.4123,-2.4507;-2.3366,-1.4523,1.5176;1.6142,2.947,1.0988;2.2957,-2.0711,1.0093;-1.8392,-2.2739,-2.8764;-1.6724,-.8592,2.7344;1.8042,3.6041,-.2458;1.2907,-3.1876,.8988;-.062,-1.1363,-3.3034;-.035,-1.9282,-1.7388;-3.3439,-1.054,1.386;-2.4096,-2.5345,1.6014;.569,2.9842,1.4098;2.203,3.4572,1.8585;2.9089,-2.0039,.1096;2.9601,-2.2219,1.8591;-1.4506,-3.1782,-3.3452;-2.4572,-2.5764,-2.032;-2.4685,-1.7653,-3.6065;-.6634,-1.2439,2.8762;-1.6324,.2295,2.6932;-2.2584,-1.1315,3.6126;1.1678,3.1719,-1.0175;1.5336,4.6561,-.1509;2.8404,3.5533,-.578;.6493,-3.2444,1.7788;.6654,-3.0821,.0132;1.8263,-4.1337,.8159; 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4.674341 4.648969 2.165836 7.270465 3.721097 5.628416 4.071791 1.775206 0.000000 3.900479 4.503729 3.709174 2.964094 2.499465 4.952212 4.437024 2.083118 3.811964 5.931480 4.513905 1.090677 5.264463 7.124439 3.659306 2.172555 5.895448 6.321860 5.615859 4.747710 5.509087 0.000000 5.640649 4.826779 5.288238 3.540865 3.829600 6.351011 5.933719 2.019922 4.296444 7.155515 5.995963 1.088750 5.720139 8.476309 4.904550 2.166208 6.580209 7.387481 6.724625 6.363335 6.894062 1.776075 0.000000 6.165048 2.901336 4.250873 2.795482 3.691060 3.967345 3.997439 4.151255 2.098877 3.189841 4.971000 5.472400 1.089978 4.318808 4.981965 6.066799 2.171093 3.263864 2.259264 5.928526 5.094645 5.612726 6.153810 0.000000 7.215870 3.812274 5.392028 3.295113 4.507733 5.491578 4.956236 4.078062 2.057956 4.882525 5.523175 5.522455 1.090367 5.949970 5.094035 6.391678 2.171740 5.027763 3.876130 6.569596 5.586496 5.775076 5.914545 1.773450 0.000000 5.977557 5.686493 4.526717 5.823734 5.446429 3.386250 4.151554 7.377672 5.639772 2.132061 5.369166 8.207177 5.000061 1.093983 6.458840 8.477180 4.699955 2.506657 2.503974 5.853018 5.184815 7.920366 9.162962 4.305527 5.903964 0.000000 4.643399 5.869656 3.424883 5.493119 4.689036 2.734571 2.850635 6.895736 5.336347 2.156613 3.931642 7.507827 5.069797 1.091990 5.222675 7.888848 4.567985 3.077675 2.503046 4.235629 3.791929 7.010954 8.460121 4.652910 6.113713 1.774256 0.000000 4.965722 5.792782 3.975016 5.944213 5.186638 2.681432 4.077019 7.419455 6.167191 2.155538 5.358574 7.963986 5.917681 1.092445 6.561572 8.015123 5.788260 2.515857 3.071400 5.549463 5.430216 7.590509 9.000458 5.224530 6.912318 1.773785 1.780023 0.000000 4.798633 5.348942 3.630634 3.531451 3.244524 4.801159 2.729501 3.784676 2.640762 5.034951 2.159744 4.384692 3.437013 5.781335 1.090328 5.664260 3.039353 5.831890 4.250072 3.078542 2.517764 3.827322 4.790878 4.210756 4.093631 6.285735 5.301307 6.642218 0.000000 3.597685 5.503784 3.106516 3.638059 2.766035 4.618023 2.820164 3.564574 3.514100 5.351981 2.172124 3.540423 4.674793 6.148352 1.092127 4.716904 4.582647 6.131011 4.860995 2.517181 3.081315 2.653790 4.015229 5.238885 5.394199 6.895042 5.668884 6.791429 1.774762 0.000000 4.859839 6.871824 4.330069 5.005411 4.306977 5.725751 3.407079 5.012820 4.371339 6.191184 2.126288 5.163189 5.193829 6.694633 1.093739 6.440578 4.607197 7.103283 5.577905 2.507033 2.474902 4.335291 5.456555 5.922712 5.850204 7.310830 6.000150 7.442078 1.774805 1.769683 0.000000 4.089125 3.471678 3.943736 3.097032 2.830279 4.488267 5.271745 2.818486 4.617014 5.547286 5.953895 2.167480 5.824188 6.877243 5.578399 1.092139 6.808106 5.538926 5.570946 6.150656 6.938624 2.507656 3.078880 5.717571 6.341815 7.677428 7.113422 7.089056 5.650742 4.706104 6.467301 0.000000 5.008498 4.994959 5.245824 4.332125 4.106198 6.076353 6.433312 3.409130 5.656081 7.189686 6.786423 2.128546 7.015277 8.480259 6.129731 1.093781 7.948925 7.266529 7.127332 6.877914 7.822545 2.513965 2.477454 7.106481 7.413724 9.310446 8.596771 8.713447 6.290917 5.108179 6.814237 1.769056 0.000000 5.774910 3.806653 5.431324 3.594558 4.020479 5.960297 6.552879 2.725045 4.968449 6.791810 7.124687 2.160130 6.175741 8.225716 6.448075 1.092259 7.353840 6.675143 6.634113 7.460335 8.058718 3.078608 2.520791 6.181854 6.401601 8.903561 8.506983 8.542356 6.315904 5.580426 7.257217 1.779461 1.774259 0.000000 6.705268 5.434276 5.024860 4.203794 4.644836 5.514264 3.925548 4.901621 2.661273 5.007634 3.941297 6.050034 2.157292 5.640684 3.601248 7.210265 1.092280 5.633968 3.946988 5.027354 3.656649 5.857614 6.436889 3.076570 2.511843 5.679062 5.347386 6.699104 2.617982 4.344827 4.081521 7.133263 8.070108 7.566310 0.000000 5.551496 4.836660 3.766961 3.820842 3.851127 3.992717 2.603954 4.959057 2.690033 3.373782 3.112895 5.999863 2.157015 3.877643 3.434222 6.919387 1.091164 4.134035 2.374275 4.147218 2.841995 5.692219 6.653426 2.513854 3.076542 3.989279 3.582039 4.934922 2.791795 4.143846 4.179001 6.579614 7.783953 7.377613 1.776652 0.000000 7.251496 5.360926 5.392488 4.712362 5.233358 5.365564 4.365381 5.799762 3.362454 4.419716 4.828543 7.064840 2.132002 4.876326 4.935819 7.990442 1.093677 4.890915 3.384486 5.880406 4.426049 6.962394 7.599424 2.503732 2.504118 4.603745 4.788754 5.959551 4.077810 5.649659 5.553054 7.733183 8.944974 8.251975 1.773036 1.775975 0.000000 C8H20O5P2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.16012199999994 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;5;6;7;8;9;3;4;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0P0O0O0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0878,-3.043,-.431;-1.725,1.4756,-1.8669;1.0372,-1.1054,-.3315;-1.4563,.7138,-.0979;-.4933,-.6036,-.0824;1.5411,-.3727,-1.6476;1.8743,-.3824,.8202;-2.7308,.1277,.663;-.8843,1.6765,1.0342;2.0593,1.0119,-1.7136;1.9638,-.8703,2.2052;-3.1289,-1.2911,.6836;-.1689,2.9437,.8235;3.568,.9858,-1.7658;.654,-.7513,2.9548;-3.5415,-1.8,-.6798;1.0509,2.9497,1.7151;1.6172,1.4205,-2.6202;1.6916,1.5701,-.8554;2.3259,-1.8997,2.1728;2.7343,-.2369,2.6413;-2.2992,-1.8625,1.1014;-3.9603,-1.3023,1.3865;.0917,3.0378,-.2306;-.8736,3.7339,1.0842;3.9363,2.0103,-1.8739;3.9832,.5631,-.8485;3.9172,.4011,-2.6199;.2876,.2756,2.9415;-.115,-1.4051,2.5378;.8267,-1.0486,3.993;-2.6985,-1.8201,-1.3739;-3.9139,-2.8225,-.5692;-4.3385,-1.1846,-1.103;.7673,2.8431,2.7645;1.7328,2.1405,1.449;1.5723,3.9033,1.5934; 0.3536946 0.2945288 0.2524865 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= 534 534 534 534 534 MxSgAt= 37 MxSgA2= 37. 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= 526 RedAO= T EigKep= 1.67D-05 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 535 535 535 535 535 MxSgAt= 37 MxSgA2= 37. 1 6.61622786e-01 2.07376047e+00 1.24543306e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 15 15 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011552386 0.010561739 0.001773145 0.005945587 -0.001113104 -0.012894364 0.003115767 -0.000017797 0.000460987 -0.001532061 0.000508792 0.004235443 0.000450412 0.001054738 0.001154073 -0.000320810 0.005456125 -0.001893516 0.004257179 -0.003916251 -0.006923600 0.004159810 -0.002984792 0.004234263 -0.004198867 0.002735052 0.004811246 0.005691447 -0.010684608 -0.005926499 -0.006691505 -0.004242812 0.008910788 -0.003223471 0.012300525 0.002287717 0.006839177 -0.010414916 -0.000568874 -0.002692242 -0.002367668 -0.000859361 0.001871535 0.001342279 0.003680389 0.000194929 0.002469491 -0.003471211 -0.002713948 -0.002920476 -0.000534132 0.000226304 0.001731347 -0.000513179 -0.001180406 0.001798456 0.002316284 -0.000539077 0.000541700 -0.001161341 0.000954635 -0.001267809 -0.001075519 -0.001304990 -0.002678445 -0.000289697 0.001441299 -0.000831307 0.001023204 -0.000205088 0.000986293 -0.000315427 0.000192803 0.001015756 0.001590983 0.001422327 -0.002155297 -0.001101752 -0.000522288 0.000614163 0.002512215 -0.000682922 0.002126917 -0.000947294 0.001888659 -0.000761033 -0.001603332 0.000443252 0.001421292 -0.001134399 -0.001773871 -0.000734151 0.001752929 -0.001073778 -0.001723787 -0.000421919 -0.000717574 0.002336597 0.000658320 0.002068585 -0.000988312 0.000020585 -0.000801004 0.001338073 0.001338610 -0.001137656 0.001510256 -0.000971394 0.001700238 -0.002047028 -0.000154369 0.012894364 0.003688871 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2172.62311624750 -2172.62311747879 -0.000001231288 -2172.62311748189 -0.000000003105 -2172.62311749361 -0.000000011712 -2172.62311749406 -0.000000000452 -2172.62311749411 -0.000000000048 -2172.62311749410 0.000000000003 -2172.62311749427 -0.000000000166 -2172.62311749 8 2.167605585779e+03 -9.433715213164e+03 2.946577831168e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324020600 LenY= 11323725208 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) PT125373.400S 2023-11-29T01:49:41.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S S P P O O O O O C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.366819 -0.223889 -0.120000 0.116512 -0.009379 -0.049168 -0.032019 -0.021521 -0.018439 -0.186857 -0.154930 -0.286683 -0.252867 -0.566622 -0.461279 -0.492893 -0.545472 0.203845 0.223519 0.205097 0.193393 0.200516 0.193893 0.199790 0.193460 0.170086 0.164490 0.168370 0.160772 0.190461 0.169617 0.187393 0.169300 0.174150 0.168471 0.166666 0.169038 -0.00000 -88.81752 -88.81566 -77.22235 -77.22179 -19.17516 -19.16689 -19.16607 -19.16577 -19.16370 -10.23379 -10.23330 -10.23323 -10.23282 -10.16033 -10.16007 -10.15912 -10.15898 -7.90556 -7.90380 -6.70110 -6.70041 -5.87021 -5.86834 -5.86217 -5.86186 -5.86036 -5.86025 -4.86411 -4.86369 -4.86318 -4.86211 -4.86102 -4.86042 -1.11909 -1.09057 -1.04833 -1.04624 -1.04204 -0.79942 -0.78376 -0.76505 -0.76075 -0.74442 -0.72988 -0.66788 -0.65690 -0.63970 -0.63464 -0.62461 -0.56157 -0.54742 -0.52993 -0.52367 -0.49542 -0.48545 -0.48034 -0.47168 -0.46769 -0.46235 -0.45021 -0.43710 -0.42924 -0.41831 -0.41369 -0.40296 -0.39930 -0.39165 -0.38779 -0.38680 -0.38210 -0.37939 -0.37574 -0.37019 -0.35247 -0.34638 -0.34223 -0.33994 -0.33301 -0.32947 -0.31984 -0.31862 -0.26259 -0.25800 -0.25578 -0.25297 -0.00953 0.00365 0.01034 0.01220 0.01634 0.01823 0.02603 0.02862 0.03166 0.03409 0.03672 0.03815 0.04529 0.04578 0.05280 0.05485 0.06000 0.06234 0.06527 0.06950 0.07278 0.07581 0.07899 0.08314 0.08752 0.08859 0.09411 0.09545 0.09827 0.09985 0.10539 0.10666 0.10954 0.11051 0.11238 0.12016 0.12354 0.12464 0.12788 0.13108 0.13553 0.13744 0.14316 0.14455 0.14739 0.15543 0.15775 0.16261 0.16717 0.16970 0.17384 0.17742 0.17868 0.18067 0.18366 0.18536 0.19312 0.19608 0.19921 0.20201 0.20776 0.21223 0.21291 0.22074 0.22265 0.22749 0.23070 0.23418 0.23604 0.23737 0.24260 0.25299 0.25780 0.25929 0.26366 0.26570 0.27034 0.27372 0.28127 0.28361 0.28811 0.29315 0.29822 0.29971 0.30697 0.30888 0.31031 0.31660 0.32422 0.32613 0.32723 0.33487 0.33726 0.34316 0.34369 0.34694 0.35511 0.35829 0.36368 0.36571 0.37009 0.37889 0.38169 0.38480 0.38694 0.39307 0.39858 0.40448 0.40809 0.41377 0.42605 0.43325 0.43695 0.44087 0.44971 0.45266 0.45747 0.48012 0.49159 0.50341 0.50674 0.51753 0.52872 0.53750 0.53907 0.55223 0.56496 0.56642 0.57104 0.57734 0.58463 0.58763 0.59292 0.60756 0.61235 0.62827 0.63455 0.63872 0.64667 0.65264 0.65983 0.66209 0.67059 0.67273 0.68100 0.68923 0.69797 0.70034 0.70559 0.71196 0.71753 0.72285 0.72510 0.72978 0.73760 0.73987 0.74869 0.75999 0.76244 0.77245 0.77837 0.78437 0.79130 0.80579 0.80631 0.81553 0.83977 0.84835 0.85751 0.86598 0.87537 0.88433 0.88819 0.89489 0.90297 0.91708 0.93637 0.93823 0.94835 0.95516 0.96294 0.96719 0.98260 0.98668 1.00190 1.00516 1.01002 1.01773 1.02669 1.06020 1.06379 1.07500 1.08935 1.09983 1.10952 1.13188 1.13794 1.17173 1.19252 1.20506 1.21421 1.22679 1.23760 1.24274 1.24721 1.25313 1.26022 1.26687 1.28089 1.30375 1.30728 1.32185 1.32465 1.34026 1.35984 1.37797 1.39348 1.41603 1.44676 1.45322 1.46826 1.47064 1.47876 1.49119 1.50648 1.50999 1.52048 1.53757 1.54023 1.55174 1.55852 1.56568 1.56668 1.58001 1.58354 1.59035 1.60040 1.60725 1.61483 1.61871 1.62695 1.63748 1.64339 1.64438 1.65203 1.65725 1.67048 1.67387 1.67930 1.69055 1.69607 1.71064 1.72228 1.73158 1.73425 1.74371 1.74990 1.75297 1.76738 1.77131 1.78079 1.79398 1.80280 1.81445 1.82636 1.83300 1.83667 1.83930 1.85857 1.86147 1.87922 1.89681 1.90338 1.91130 1.93085 1.93609 1.95959 1.97891 1.99186 2.00126 2.01560 2.02362 2.03326 2.06235 2.07186 2.07976 2.10351 2.11809 2.12658 2.13016 2.14638 2.17078 2.18289 2.19828 2.21215 2.21991 2.29807 2.29931 2.30651 2.31769 2.32902 2.33727 2.33894 2.35290 2.46645 2.47902 2.48184 2.48963 2.49195 2.50297 2.50583 2.51535 2.52122 2.52663 2.53593 2.55005 2.59040 2.59139 2.59958 2.60033 2.60760 2.62065 2.62533 2.63440 2.64400 2.65109 2.66351 2.66963 2.67561 2.68077 2.70156 2.72095 2.73341 2.74412 2.75124 2.77924 2.78126 2.78828 2.80271 2.80999 2.82770 2.84268 2.84675 2.85728 2.85944 2.86790 2.88767 2.88992 2.89893 2.91379 2.93191 2.93502 2.95493 2.96532 2.97789 2.98765 3.00485 3.01326 3.04772 3.09140 3.09505 3.10754 3.12142 3.18987 3.21588 3.27638 3.28811 3.30013 3.30639 3.36155 3.43627 3.45775 3.46688 3.81158 3.81564 3.81935 3.82172 3.82333 3.82573 3.82748 3.83247 3.83657 3.84666 3.85062 3.85614 3.94736 3.96697 3.99564 4.00761 4.22448 4.22723 4.23725 4.24106 5.04272 5.05569 5.06781 5.07703 5.09215 5.12114 5.14561 5.16673 5.17411 5.20157 5.29306 5.42288 5.43827 5.49230 5.50406 7.23356 7.26927 7.99985 8.01352 13.95227 13.97239 13.99325 14.01302 14.04896 14.08776 17.36211 17.36748 17.37526 17.40697 17.50899 17.52196 23.85266 23.86271 23.86764 23.87221 23.97707 23.98317 23.99744 24.00688 49.88964 49.90965 49.92681 49.93651 49.93972 163.34764 163.39342 189.20025 189.21860 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S S P P O O O O O C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.349228 -0.203456 0.002540 -0.070722 -0.059913 -0.059585 -0.067763 -0.028172 -0.030084 -0.175950 -0.115048 -0.329825 -0.179006 -0.579239 -0.506888 -0.410859 -0.538462 0.212098 0.222296 0.204652 0.194946 0.205089 0.197621 0.193025 0.204457 0.171557 0.169752 0.171469 0.168562 0.178256 0.171766 0.179380 0.172261 0.170924 0.171861 0.169514 0.172174 -0.00000 1.17780705e+00 1.74738399e+00 2.29558504e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9937 4.4414 5.8348 7.9204 -128.0892 -135.3650 -132.3975 20.8994 -1.1416 -4.6253 3.8613 -3.4144 -0.4469 20.8994 -1.1416 -4.6253 0.7042 79.5120 43.6789 -9.6487 -17.5382 18.3900 29.9906 1.4448 28.6900 -16.6576 -3033.1648 -2456.3762 -1653.0009 164.9047 -55.5819 109.5003 27.8493 -0.3332 -32.0618 -921.2698 -782.9279 -698.4703 -32.3914 -15.9550 29.7493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2172.6231175 1.806E-9 7.872E-6 -14.325204,13.0105257,1.3146783,4.4061634,-2.6904827,6.8279184 C01 [X(C8H20O5P2S2)] -0.0090133 -2.5443329 1.7990497 -0.000001337 0.000008473 0.000010516 -0.000009616 -0.000008388 0.000001341 -0.000020091 -0.000000610 -0.000018669 0.000000262 0.000011977 -0.000020168 0.000019286 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;5;6;7;8;9;3;4;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0P0O0O0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6957,1.6611,-.6071;2.5725,.4071,-1.639;-1.3804,.2344,-.6426;1.6285,.4154,.0612;.0423,.7785,-.0628;-1.0834,-.3412,-2.0928;-1.6678,-1.0842,.211;2.0691,1.4921,1.1535;1.6978,-.9087,.9431;-.5314,-1.6823,-2.3869;-2.246,-1.0816,1.5638;1.4124,2.7925,1.3767;2.0466,-2.2562,.4694;-1.6476,-2.6084,-2.8064;-1.3079,-.5029,2.6014;1.56,3.7294,.1984;1.0359,-3.2289,1.0306;.1877,-1.507,-3.1848;-.0058,-2.0506,-1.5086;-3.1933,-.5407,1.5199;-2.4476,-2.1353,1.7487;.3668,2.5988,1.619;1.9194,3.1745,2.2613;2.0609,-2.261,-.6205;3.0547,-2.4523,.8358;-1.2201,-3.5782,-3.0777;-2.3578,-2.7585,-1.9906;-2.1779,-2.2096,-3.6743;-.353,-1.0293,2.6023;-1.1236,.5608,2.4361;-1.7731,-.6187,3.5844;1.0226,3.3613,-.6782;1.1364,4.6998,.4729;2.6117,3.8708,-.0604;1.0308,-3.1992,2.1225;.0326,-3.0031,.6659;1.3058,-4.2403,.7139; Gaussian 16 GINC-GALAPAGAR APULGAR Optimization Sulfotep CONF3 water EM64L-G16RevC.01 105 C1[X(C8H20O5P2S2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.16012199999994 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;5;6;7;8;9;3;4;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0P0O0O0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6957,1.6611,-.6071;2.5725,.4071,-1.639;-1.3804,.2344,-.6426;1.6285,.4154,.0612;.0423,.7785,-.0628;-1.0834,-.3412,-2.0928;-1.6678,-1.0842,.211;2.0691,1.4921,1.1535;1.6978,-.9087,.9431;-.5314,-1.6823,-2.3869;-2.246,-1.0816,1.5638;1.4124,2.7925,1.3767;2.0466,-2.2562,.4694;-1.6476,-2.6084,-2.8064;-1.3079,-.5029,2.6014;1.56,3.7294,.1984;1.0359,-3.2289,1.0306;.1877,-1.507,-3.1848;-.0058,-2.0506,-1.5086;-3.1933,-.5407,1.5199;-2.4476,-2.1353,1.7487;.3668,2.5988,1.619;1.9194,3.1745,2.2613;2.0609,-2.261,-.6205;3.0547,-2.4523,.8358;-1.2201,-3.5782,-3.0777;-2.3578,-2.7585,-1.9906;-2.1779,-2.2096,-3.6743;-.353,-1.0293,2.6023;-1.1236,.5608,2.4361;-1.7731,-.6187,3.5844;1.0226,3.3613,-.6782;1.1364,4.6998,.4729;2.6117,3.8708,-.0604;1.0308,-3.1992,2.1225;.0326,-3.0031,.6659;1.3058,-4.2403,.7139; Optimization Sulfotep CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 32 31 31 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1/Sulfotep/gaussian/water/CONF3/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 5 6 7 5 8 9 10 11 12 13 14 18 19 15 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.9408 1.9447 1.6298 1.5883 1.5968 1.632 1.5958 1.5924 1.4798 1.4711 1.4738 1.4703 1.5098 1.0883 1.0878 1.5138 1.0918 1.0887 1.5126 1.0907 1.0887 1.5109 1.09 1.0904 1.094 1.092 1.0924 1.0903 1.0921 1.0937 1.0921 1.0938 1.0923 1.0923 1.0912 1.0937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 1 1 1 5 5 6 2 2 2 5 5 8 3 3 3 4 4 6 6 6 14 14 18 7 7 7 15 15 20 8 8 8 16 16 22 9 9 9 17 17 24 10 10 10 26 26 27 11 11 11 29 29 30 12 12 12 32 32 33 13 13 13 35 35 36 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 6 7 6 7 7 5 8 9 8 9 9 4 10 11 12 13 14 18 19 18 19 19 15 20 21 20 21 21 16 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 109.8568 114.1913 118.3803 106.4121 104.0426 102.854 113.9774 117.858 117.354 99.8041 105.6253 99.7833 143.2478 125.4259 124.1098 125.1664 126.4372 109.5929 104.2507 109.061 112.56 111.9544 109.1006 112.7966 107.7552 103.1375 112.0742 111.6133 109.0063 112.6473 107.7048 103.0125 112.1224 111.7259 109.1603 108.1594 109.2245 106.0119 112.171 112.1994 108.8551 108.8862 110.9488 110.835 108.5158 108.4404 109.1483 111.02 111.9091 108.1812 108.8186 108.7042 108.1143 111.6201 108.4371 111.0206 108.0543 109.1002 108.5113 110.9133 110.9587 108.8293 108.9166 108.4077 108.7531 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 1 6 7 1 5 7 1 5 6 2 8 9 2 5 9 2 5 8 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 7 7 7 8 8 8 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 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 5 5 6 6 6 7 7 7 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 4 4 4 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 14 18 19 15 20 21 16 22 23 17 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 -167.149 -43.0539 65.17 -157.1794 81.4542 -27.6121 -40.8595 81.3551 -167.802 66.9234 -166.5035 -63.3601 96.6229 -27.2802 -135.1688 -19.4754 108.8248 -148.0165 100.7606 -138.5381 -22.1175 -68.6315 55.6055 170.8122 -65.7266 58.4352 173.7369 -133.5648 -11.2219 105.9169 176.6887 -63.9468 57.486 61.1692 -179.4664 -58.0336 -62.1645 57.1999 178.6328 -55.8384 65.9655 -175.0343 -177.6682 -55.8643 63.1358 59.7378 -178.4583 -59.4581 66.5364 -174.547 -55.4272 -55.1532 63.7634 -177.1168 -178.0667 -59.15 59.9697 -58.8349 62.3642 -178.009 -179.3562 -58.1571 61.4697 57.7413 178.9404 -61.4328 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00134 0.00175 0.00258 0.00280 0.00293 0.00297 0.00305 0.00449 0.00836 0.00951 0.01243 0.01923 0.04238 0.04242 0.04253 0.04255 0.04370 0.04391 0.04406 0.04423 0.04432 0.04448 0.04464 0.04496 0.05675 0.05934 0.06134 0.06245 0.07401 0.08857 0.08919 0.09315 0.09410 0.09592 0.09993 0.11399 0.11717 0.12196 0.12255 0.12277 0.12325 0.12346 0.12414 0.12442 0.12478 0.12669 0.12935 0.13048 0.13215 0.13322 0.14058 0.14692 0.15657 0.16037 0.16249 0.16436 0.16521 0.16710 0.17283 0.18892 0.21249 0.22954 0.23582 0.23870 0.24148 0.25650 0.25919 0.26521 0.26716 0.27423 0.27655 0.28382 0.29422 0.29691 0.31253 0.31320 0.31794 0.32180 0.32426 0.33558 0.33568 0.33586 0.33609 0.33615 0.33656 0.33687 0.33783 0.33834 0.33957 0.34095 0.34369 0.34373 0.34505 0.34695 0.34947 0.35060 0.35132 0.35397 0.36061 0.40205 0.40981 0.42848 0.44129 0.72893 Angle between quadratic step and forces= 78.41 degrees. 1 2 3 0.00119339 0.00000160 0.00000000 0.00000048 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 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.66758 3.67500 3.07991 3.00152 3.01756 3.08394 3.01565 3.00928 2.79644 2.78005 2.78509 2.77850 2.85317 2.05663 2.05567 2.86067 2.06318 2.05727 2.85835 2.06108 2.05744 2.85510 2.05976 2.06049 2.06733 2.06356 2.06442 2.06042 2.06382 2.06687 2.06384 2.06695 2.06407 2.06411 2.06200 2.06675 1.91736 1.99301 2.06613 1.85724 1.81589 1.79514 1.98928 2.05701 2.04821 1.74191 1.84351 1.74155 2.50015 2.18910 2.16612 2.18457 2.20675 1.91276 1.81952 1.90347 1.96454 1.95397 1.90417 1.96867 1.88068 1.80009 1.95606 1.94802 1.90252 1.96607 1.87980 1.79791 1.95691 1.94999 1.90521 1.88774 1.90633 1.85026 1.95775 1.95825 1.89988 1.90042 1.93642 1.93444 1.89396 1.89264 1.90500 1.93767 1.95318 1.88812 1.89924 1.89725 1.88695 1.94814 1.89258 1.93768 1.88590 1.90416 1.89388 1.93580 1.93660 1.89943 1.90095 1.89207 1.89810 -2.91730 -0.75143 1.13743 -2.74330 1.42164 -0.48192 -0.71313 1.41991 -2.92870 1.16803 -2.90603 -1.10584 1.68639 -0.47613 -2.35914 -0.33991 1.89935 -2.58338 1.75860 -2.41795 -0.38602 -1.19785 0.97050 2.98124 -1.14715 1.01989 3.03228 -2.33115 -0.19586 1.84860 3.08380 -1.11608 1.00332 1.06760 -3.13228 -1.01288 -1.08497 0.99833 3.11773 -0.97456 1.15132 -3.05493 -3.10090 -0.97502 1.10193 1.04262 -3.11468 -1.03774 1.16128 -3.04642 -0.96739 -0.96261 1.11288 -3.09127 -3.10785 -1.03236 1.04667 -1.02686 1.08846 -3.10684 -3.13036 -1.01503 1.07285 1.00778 3.12310 -1.07221 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00151 0.00149 0.00136 0.00125 0.00135 -0.00116 -0.00117 -0.00120 -0.00147 -0.00149 -0.00147 -0.00084 -0.00084 -0.00081 -0.00183 -0.00188 -0.00183 0.00021 0.00018 0.00018 0.00023 0.00021 0.00021 0.00024 0.00022 0.00022 -0.00040 -0.00043 -0.00039 -0.00039 -0.00042 -0.00038 -0.00041 -0.00044 -0.00040 0.00035 0.00044 0.00040 0.00036 0.00045 0.00041 0.00031 0.00040 0.00036 0.00019 0.00019 0.00017 0.00024 0.00024 0.00022 0.00024 0.00024 0.00022 3.66758 3.67496 3.08002 3.00148 3.01759 3.08393 3.01564 3.00936 2.79637 2.78007 2.78509 2.77851 2.85318 2.05664 2.05568 2.86067 2.06317 2.05727 2.85835 2.06108 2.05744 2.85509 2.05975 2.06050 2.06733 2.06356 2.06442 2.06042 2.06382 2.06687 2.06384 2.06695 2.06408 2.06411 2.06201 2.06675 1.91731 1.99310 2.06617 1.85702 1.81594 1.79520 1.98924 2.05694 2.04817 1.74196 1.84348 1.74170 2.49967 2.18921 2.16604 2.18474 2.20673 1.91284 1.81947 1.90346 1.96452 1.95397 1.90417 1.96857 1.88073 1.80012 1.95607 1.94805 1.90251 1.96591 1.87985 1.79794 1.95695 1.95001 1.90521 1.88765 1.90633 1.85034 1.95775 1.95825 1.89988 1.90042 1.93639 1.93446 1.89396 1.89265 1.90500 1.93764 1.95315 1.88815 1.89925 1.89723 1.88698 1.94811 1.89265 1.93761 1.88595 1.90417 1.89384 1.93580 1.93659 1.89944 1.90096 1.89208 1.89809 -2.91905 -0.75325 1.13563 -2.74224 1.42288 -0.48070 -0.71231 1.42074 -2.92807 1.17017 -2.90396 -1.10359 1.68786 -0.47462 -2.35765 -0.33855 1.90060 -2.58203 1.75745 -2.41912 -0.38722 -1.19932 0.96901 2.97977 -1.14798 1.01905 3.03147 -2.33298 -0.19774 1.84677 3.08401 -1.11590 1.00351 1.06783 -3.13207 -1.01267 -1.08474 0.99854 3.11795 -0.97497 1.15089 -3.05532 -3.10129 -0.97543 1.10155 1.04221 -3.11512 -1.03814 1.16163 -3.04598 -0.96698 -0.96224 1.11333 -3.09086 -3.10754 -1.03197 1.04703 -1.02667 1.08865 -3.10667 -3.13011 -1.01479 1.07307 1.00802 3.12334 -1.07198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.004114 0.001193 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.010550e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 543 A 526 A 526 828 543 85 85 2146.9465696535 37 37 37 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 -0.0493212712 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.512838 0.000000 1.940800 4.080288 0.000000 4.549395 1.944727 3.095443 0.000000 2.927774 3.004107 1.629816 1.631952 0.000000 2.969168 3.759225 1.588338 3.544959 2.577200 0.000000 3.043469 4.860804 1.596824 3.624559 2.543448 2.490211 0.000000 5.082512 3.037914 4.087462 1.595813 2.469170 4.882452 4.635859 0.000000 5.320725 3.027173 3.646455 1.592444 2.568870 4.156222 3.448864 2.438467 0.000000 4.362386 3.815690 2.727181 3.880606 3.433128 1.479810 2.897993 5.419851 4.081317 0.000000 3.526713 5.974290 2.710871 4.417076 3.367736 3.907732 1.471140 5.041117 3.996093 4.348396 0.000000 4.700251 4.016317 4.292050 2.725422 2.829470 5.299736 5.086888 1.473809 3.737449 6.161814 5.331801 0.000000 6.244496 3.437308 4.379968 2.734782 3.675558 4.475401 3.903542 3.810322 1.470321 3.890257 4.582982 5.168668 0.000000 4.915717 5.316576 3.582638 5.300941 4.674877 2.442925 3.380570 6.805149 5.304730 1.509831 4.667716 7.485519 4.950000 0.000000 4.111419 5.819541 3.327472 3.989805 3.250032 4.702368 2.486285 4.181039 3.456733 5.184341 1.513802 4.445234 4.344225 5.813180 0.000000 4.799740 3.929270 4.644199 3.317524 3.328626 5.367237 5.795713 2.485312 4.699520 6.351764 6.284557 1.512575 6.011462 7.712722 5.649050 0.000000 6.365498 4.765369 4.542324 3.817354 4.271050 4.752512 3.547097 4.834352 2.414375 4.065481 3.958023 6.043123 1.510856 4.723282 3.923243 7.027475 0.000000 4.999508 3.426425 3.457514 4.038296 3.871870 2.041368 3.892687 5.599569 4.435967 1.088322 5.352794 6.386939 4.167704 2.173673 6.060104 6.383490 4.631860 0.000000 4.671712 3.564448 2.803710 3.349125 3.177484 2.103472 2.579368 4.893196 3.196446 1.087815 3.923843 5.813136 2.857836 2.165878 4.580696 6.226905 2.986850 1.772736 0.000000 3.101618 6.642463 2.926360 5.127585 3.835909 4.188495 2.082271 5.653332 4.938778 4.863406 1.091785 5.687165 5.612813 5.038055 2.173896 6.524884 5.035126 5.873622 4.648865 0.000000 4.474897 6.568300 3.531650 5.095974 4.239254 4.453911 2.019275 5.823573 4.397545 4.580454 1.088661 6.270753 4.674341 4.648969 2.165836 7.270465 3.721097 5.628416 4.071791 1.775206 0.000000 3.900479 4.503729 3.709174 2.964094 2.499465 4.952212 4.437024 2.083118 3.811964 5.931480 4.513905 1.090677 5.264463 7.124439 3.659306 2.172555 5.895448 6.321860 5.615859 4.747710 5.509087 0.000000 5.640649 4.826779 5.288238 3.540865 3.829600 6.351011 5.933719 2.019922 4.296444 7.155515 5.995963 1.088750 5.720139 8.476309 4.904550 2.166208 6.580209 7.387481 6.724625 6.363335 6.894062 1.776075 0.000000 6.165048 2.901336 4.250873 2.795482 3.691060 3.967345 3.997439 4.151255 2.098877 3.189841 4.971000 5.472400 1.089978 4.318808 4.981965 6.066799 2.171093 3.263864 2.259264 5.928526 5.094645 5.612726 6.153810 0.000000 7.215870 3.812274 5.392028 3.295113 4.507733 5.491578 4.956236 4.078062 2.057956 4.882525 5.523175 5.522455 1.090367 5.949970 5.094035 6.391678 2.171740 5.027763 3.876130 6.569596 5.586496 5.775076 5.914545 1.773450 0.000000 5.977557 5.686493 4.526717 5.823734 5.446429 3.386250 4.151554 7.377672 5.639772 2.132061 5.369166 8.207177 5.000061 1.093983 6.458840 8.477180 4.699955 2.506657 2.503974 5.853018 5.184815 7.920366 9.162962 4.305527 5.903964 0.000000 4.643399 5.869656 3.424883 5.493119 4.689036 2.734571 2.850635 6.895736 5.336347 2.156613 3.931642 7.507827 5.069797 1.091990 5.222675 7.888848 4.567985 3.077675 2.503046 4.235629 3.791929 7.010954 8.460121 4.652910 6.113713 1.774256 0.000000 4.965722 5.792782 3.975016 5.944213 5.186638 2.681432 4.077019 7.419455 6.167191 2.155538 5.358574 7.963986 5.917681 1.092445 6.561572 8.015123 5.788260 2.515857 3.071400 5.549463 5.430216 7.590509 9.000458 5.224530 6.912318 1.773785 1.780023 0.000000 4.798633 5.348942 3.630634 3.531451 3.244524 4.801159 2.729501 3.784676 2.640762 5.034951 2.159744 4.384692 3.437013 5.781335 1.090328 5.664260 3.039353 5.831890 4.250072 3.078542 2.517764 3.827322 4.790878 4.210756 4.093631 6.285735 5.301307 6.642218 0.000000 3.597685 5.503784 3.106516 3.638059 2.766035 4.618023 2.820164 3.564574 3.514100 5.351981 2.172124 3.540423 4.674793 6.148352 1.092127 4.716904 4.582647 6.131011 4.860995 2.517181 3.081315 2.653790 4.015229 5.238885 5.394199 6.895042 5.668884 6.791429 1.774762 0.000000 4.859839 6.871824 4.330069 5.005411 4.306977 5.725751 3.407079 5.012820 4.371339 6.191184 2.126288 5.163189 5.193829 6.694633 1.093739 6.440578 4.607197 7.103283 5.577905 2.507033 2.474902 4.335291 5.456555 5.922712 5.850204 7.310830 6.000150 7.442078 1.774805 1.769683 0.000000 4.089125 3.471678 3.943736 3.097032 2.830279 4.488267 5.271745 2.818486 4.617014 5.547286 5.953895 2.167480 5.824188 6.877243 5.578399 1.092139 6.808106 5.538926 5.570946 6.150656 6.938624 2.507656 3.078880 5.717571 6.341815 7.677428 7.113422 7.089056 5.650742 4.706104 6.467301 0.000000 5.008498 4.994959 5.245824 4.332125 4.106198 6.076353 6.433312 3.409130 5.656081 7.189686 6.786423 2.128546 7.015277 8.480259 6.129731 1.093781 7.948925 7.266529 7.127332 6.877914 7.822545 2.513965 2.477454 7.106481 7.413724 9.310446 8.596771 8.713447 6.290917 5.108179 6.814237 1.769056 0.000000 5.774910 3.806653 5.431324 3.594558 4.020479 5.960297 6.552879 2.725045 4.968449 6.791810 7.124687 2.160130 6.175741 8.225716 6.448075 1.092259 7.353840 6.675143 6.634113 7.460335 8.058718 3.078608 2.520791 6.181854 6.401601 8.903561 8.506983 8.542356 6.315904 5.580426 7.257217 1.779461 1.774259 0.000000 6.705268 5.434276 5.024860 4.203794 4.644836 5.514264 3.925548 4.901621 2.661273 5.007634 3.941297 6.050034 2.157292 5.640684 3.601248 7.210265 1.092280 5.633968 3.946988 5.027354 3.656649 5.857614 6.436889 3.076570 2.511843 5.679062 5.347386 6.699104 2.617982 4.344827 4.081521 7.133263 8.070108 7.566310 0.000000 5.551496 4.836660 3.766961 3.820842 3.851127 3.992717 2.603954 4.959057 2.690033 3.373782 3.112895 5.999863 2.157015 3.877643 3.434222 6.919387 1.091164 4.134035 2.374275 4.147218 2.841995 5.692219 6.653426 2.513854 3.076542 3.989279 3.582039 4.934922 2.791795 4.143846 4.179001 6.579614 7.783953 7.377613 1.776652 0.000000 7.251496 5.360926 5.392488 4.712362 5.233358 5.365564 4.365381 5.799762 3.362454 4.419716 4.828543 7.064840 2.132002 4.876326 4.935819 7.990442 1.093677 4.890915 3.384486 5.880406 4.426049 6.962394 7.599424 2.503732 2.504118 4.603745 4.788754 5.959551 4.077810 5.649659 5.553054 7.733183 8.944974 8.251975 1.773036 1.775975 0.000000 C8H20O5P2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.16012199999994 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;5;6;7;8;9;3;4;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0P0O0O0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0878,-3.043,-.431;-1.725,1.4756,-1.8669;1.0372,-1.1054,-.3315;-1.4563,.7138,-.0979;-.4933,-.6036,-.0824;1.5411,-.3727,-1.6476;1.8743,-.3824,.8202;-2.7308,.1277,.663;-.8843,1.6765,1.0342;2.0593,1.0119,-1.7136;1.9638,-.8703,2.2052;-3.1289,-1.2911,.6836;-.1689,2.9437,.8235;3.568,.9858,-1.7658;.654,-.7513,2.9548;-3.5415,-1.8,-.6798;1.0509,2.9497,1.7151;1.6172,1.4205,-2.6202;1.6916,1.5701,-.8554;2.3259,-1.8997,2.1728;2.7343,-.2369,2.6413;-2.2992,-1.8625,1.1014;-3.9603,-1.3023,1.3865;.0917,3.0378,-.2306;-.8736,3.7339,1.0842;3.9363,2.0103,-1.8739;3.9832,.5631,-.8485;3.9172,.4011,-2.6199;.2876,.2756,2.9415;-.115,-1.4051,2.5378;.8267,-1.0486,3.993;-2.6985,-1.8201,-1.3739;-3.9139,-2.8225,-.5692;-4.3385,-1.1846,-1.103;.7673,2.8431,2.7645;1.7328,2.1405,1.449;1.5723,3.9033,1.5934; 0.3536946 0.2945288 0.2524865 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= 526 RedAO= T EigKep= 1.67D-05 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 535 535 535 535 535 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -2172.62311749405 -2172.62311749 1 2.167605585605e+03 -9.433715211139e+03 2.946577829318e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324020600 LenY= 11323725208 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 11426 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9685702391. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 138601 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.75D-14 1.00D-09 XBig12= 1.74D+02 2.05D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.75D-14 1.00D-09 XBig12= 2.95D+01 6.60D-01. 111 vectors produced by pass 2 Test12= 3.75D-14 1.00D-09 XBig12= 2.98D-01 4.86D-02. 111 vectors produced by pass 3 Test12= 3.75D-14 1.00D-09 XBig12= 1.70D-03 3.27D-03. 111 vectors produced by pass 4 Test12= 3.75D-14 1.00D-09 XBig12= 2.04D-05 4.88D-04. 87 vectors produced by pass 5 Test12= 3.75D-14 1.00D-09 XBig12= 4.88D-08 1.62D-05. 26 vectors produced by pass 6 Test12= 3.75D-14 1.00D-09 XBig12= 5.74D-11 5.15D-07. 3 vectors produced by pass 7 Test12= 3.75D-14 1.00D-09 XBig12= 6.10D-14 2.07D-08. 1 vectors produced by pass 8 Test12= 3.75D-14 1.00D-09 XBig12= 7.24D-17 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 672 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.628 4.503 295.696 6.182 -7.481 272.916 251.777 2.236 304.510 5.663 -11.592 283.606 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT21511.900S 2023-11-29T02:35:09.000 -88.81752 -88.81566 -77.22235 -77.22179 -19.17516 -19.16689 -19.16607 -19.16577 -19.16370 -10.23379 -10.23330 -10.23323 -10.23282 -10.16033 -10.16007 -10.15912 -10.15898 -7.90556 -7.90380 -6.70110 -6.70041 -5.87021 -5.86834 -5.86217 -5.86186 -5.86036 -5.86025 -4.86411 -4.86369 -4.86318 -4.86211 -4.86102 -4.86042 -1.11909 -1.09057 -1.04833 -1.04624 -1.04204 -0.79942 -0.78376 -0.76505 -0.76075 -0.74442 -0.72988 -0.66788 -0.65690 -0.63970 -0.63464 -0.62461 -0.56157 -0.54742 -0.52993 -0.52367 -0.49542 -0.48545 -0.48034 -0.47168 -0.46769 -0.46235 -0.45021 -0.43710 -0.42924 -0.41831 -0.41369 -0.40296 -0.39930 -0.39165 -0.38779 -0.38680 -0.38210 -0.37939 -0.37574 -0.37019 -0.35247 -0.34638 -0.34223 -0.33994 -0.33301 -0.32947 -0.31984 -0.31862 -0.26259 -0.25800 -0.25578 -0.25297 -0.00953 0.00365 0.01034 0.01220 0.01634 0.01823 0.02603 0.02862 0.03166 0.03409 0.03672 0.03815 0.04529 0.04578 0.05280 0.05485 0.06000 0.06234 0.06527 0.06950 0.07278 0.07581 0.07899 0.08314 0.08752 0.08859 0.09411 0.09545 0.09827 0.09985 0.10539 0.10666 0.10954 0.11051 0.11238 0.12016 0.12354 0.12464 0.12788 0.13108 0.13553 0.13744 0.14316 0.14455 0.14739 0.15543 0.15775 0.16261 0.16717 0.16970 0.17384 0.17742 0.17868 0.18067 0.18366 0.18536 0.19312 0.19608 0.19921 0.20201 0.20776 0.21223 0.21291 0.22074 0.22265 0.22749 0.23070 0.23418 0.23604 0.23737 0.24260 0.25299 0.25780 0.25929 0.26366 0.26570 0.27034 0.27372 0.28127 0.28361 0.28811 0.29315 0.29822 0.29971 0.30697 0.30888 0.31031 0.31660 0.32422 0.32613 0.32723 0.33487 0.33726 0.34316 0.34369 0.34694 0.35511 0.35829 0.36368 0.36571 0.37009 0.37889 0.38169 0.38480 0.38694 0.39307 0.39858 0.40448 0.40809 0.41377 0.42605 0.43325 0.43695 0.44087 0.44971 0.45266 0.45747 0.48012 0.49159 0.50341 0.50674 0.51753 0.52872 0.53750 0.53907 0.55223 0.56496 0.56642 0.57104 0.57734 0.58463 0.58763 0.59292 0.60756 0.61235 0.62827 0.63455 0.63872 0.64667 0.65264 0.65983 0.66209 0.67059 0.67273 0.68100 0.68923 0.69797 0.70034 0.70559 0.71196 0.71753 0.72285 0.72510 0.72978 0.73760 0.73987 0.74869 0.75999 0.76244 0.77245 0.77837 0.78437 0.79130 0.80579 0.80631 0.81553 0.83977 0.84835 0.85751 0.86598 0.87537 0.88433 0.88819 0.89489 0.90297 0.91708 0.93637 0.93823 0.94835 0.95516 0.96294 0.96719 0.98260 0.98668 1.00190 1.00516 1.01002 1.01773 1.02669 1.06020 1.06379 1.07500 1.08935 1.09983 1.10952 1.13188 1.13794 1.17173 1.19252 1.20506 1.21421 1.22679 1.23760 1.24274 1.24721 1.25313 1.26022 1.26687 1.28089 1.30375 1.30728 1.32185 1.32465 1.34026 1.35984 1.37797 1.39348 1.41603 1.44676 1.45322 1.46826 1.47064 1.47876 1.49119 1.50648 1.50999 1.52048 1.53757 1.54023 1.55174 1.55852 1.56568 1.56668 1.58001 1.58354 1.59035 1.60040 1.60725 1.61483 1.61871 1.62695 1.63748 1.64339 1.64438 1.65203 1.65725 1.67048 1.67387 1.67930 1.69055 1.69607 1.71064 1.72228 1.73158 1.73425 1.74371 1.74990 1.75297 1.76738 1.77131 1.78079 1.79398 1.80280 1.81445 1.82636 1.83300 1.83667 1.83930 1.85857 1.86147 1.87922 1.89681 1.90338 1.91130 1.93085 1.93609 1.95959 1.97891 1.99186 2.00126 2.01560 2.02362 2.03326 2.06235 2.07186 2.07976 2.10351 2.11809 2.12658 2.13016 2.14638 2.17078 2.18289 2.19828 2.21215 2.21991 2.29807 2.29931 2.30651 2.31769 2.32902 2.33727 2.33894 2.35290 2.46645 2.47902 2.48184 2.48963 2.49195 2.50297 2.50583 2.51535 2.52122 2.52663 2.53593 2.55005 2.59040 2.59139 2.59958 2.60033 2.60760 2.62065 2.62533 2.63440 2.64400 2.65109 2.66351 2.66963 2.67561 2.68077 2.70156 2.72095 2.73341 2.74412 2.75124 2.77924 2.78126 2.78828 2.80271 2.80999 2.82770 2.84268 2.84675 2.85728 2.85944 2.86790 2.88767 2.88992 2.89893 2.91379 2.93191 2.93502 2.95493 2.96532 2.97789 2.98765 3.00485 3.01326 3.04772 3.09140 3.09505 3.10754 3.12142 3.18987 3.21588 3.27638 3.28811 3.30013 3.30639 3.36155 3.43627 3.45775 3.46688 3.81158 3.81564 3.81935 3.82172 3.82333 3.82573 3.82748 3.83247 3.83657 3.84666 3.85062 3.85614 3.94736 3.96697 3.99564 4.00761 4.22448 4.22723 4.23725 4.24106 5.04272 5.05569 5.06781 5.07703 5.09215 5.12114 5.14561 5.16673 5.17411 5.20157 5.29306 5.42288 5.43827 5.49230 5.50406 7.23356 7.26927 7.99985 8.01352 13.95227 13.97239 13.99325 14.01302 14.04896 14.08776 17.36211 17.36748 17.37526 17.40697 17.50899 17.52196 23.85266 23.86271 23.86764 23.87221 23.97707 23.98317 23.99744 24.00688 49.88964 49.90965 49.92681 49.93651 49.93972 163.34764 163.39342 189.20025 189.21860 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S S P P O O O O O C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.349228 -0.203456 0.002540 -0.070722 -0.059913 -0.059585 -0.067763 -0.028172 -0.030084 -0.175949 -0.115048 -0.329825 -0.179006 -0.579239 -0.506888 -0.410859 -0.538462 0.212098 0.222296 0.204652 0.194946 0.205089 0.197621 0.193025 0.204457 0.171557 0.169752 0.171469 0.168562 0.178256 0.171766 0.179380 0.172261 0.170924 0.171861 0.169514 0.172174 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 S S P P O O O O O C C C C C C C C -0.349228 -0.203456 0.002540 -0.070722 -0.059913 -0.059585 -0.067763 -0.028172 -0.030084 0.258445 0.284551 0.072884 0.218475 -0.066461 0.011696 0.111706 -0.024912 -0.00000 1.17780711e+00 1.74738405e+00 2.29558507e+00 2.59628410e+02 4.50278275e+00 2.95696143e+02 6.18172474e+00 -7.48149654e+00 2.72916192e+02 -13.0828 -6.0603 -0.0023 -0.0020 -0.0007 10.4405 21.1879 31.4162 39.7176 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0132 31.3624 39.2399 46.6972 56.7156 68.7560 72.3218 80.3196 81.9993 100.6556 119.1688 154.0355 162.3777 170.0415 178.0348 187.5485 206.1487 241.4933 245.3969 262.9892 264.9011 275.5803 307.4877 321.1401 331.9783 339.4990 375.2945 384.8678 416.7653 443.5989 457.9898 468.3370 491.6469 534.8101 594.7355 704.3880 740.0580 749.9801 766.0219 767.6955 816.6226 818.6132 827.3694 838.6223 890.6539 927.3628 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oldchk=/home/apulgar/almacen/pesticidas/G1/Sulfotep/gaussian/water/CONF3/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Sulfotep CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 32 31 31 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 543 A 526 A 526 828 543 85 85 2146.9465696535 37 37 37 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 -0.0493212712 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.512838 0.000000 1.940800 4.080288 0.000000 4.549395 1.944727 3.095443 0.000000 2.927774 3.004107 1.629816 1.631952 0.000000 2.969168 3.759225 1.588338 3.544959 2.577200 0.000000 3.043469 4.860804 1.596824 3.624559 2.543448 2.490211 0.000000 5.082512 3.037914 4.087462 1.595813 2.469170 4.882452 4.635859 0.000000 5.320725 3.027173 3.646455 1.592444 2.568870 4.156222 3.448864 2.438467 0.000000 4.362386 3.815690 2.727181 3.880606 3.433128 1.479810 2.897993 5.419851 4.081317 0.000000 3.526713 5.974290 2.710871 4.417076 3.367736 3.907732 1.471140 5.041117 3.996093 4.348396 0.000000 4.700251 4.016317 4.292050 2.725422 2.829470 5.299736 5.086888 1.473809 3.737449 6.161814 5.331801 0.000000 6.244496 3.437308 4.379968 2.734782 3.675558 4.475401 3.903542 3.810322 1.470321 3.890257 4.582982 5.168668 0.000000 4.915717 5.316576 3.582638 5.300941 4.674877 2.442925 3.380570 6.805149 5.304730 1.509831 4.667716 7.485519 4.950000 0.000000 4.111419 5.819541 3.327472 3.989805 3.250032 4.702368 2.486285 4.181039 3.456733 5.184341 1.513802 4.445234 4.344225 5.813180 0.000000 4.799740 3.929270 4.644199 3.317524 3.328626 5.367237 5.795713 2.485312 4.699520 6.351764 6.284557 1.512575 6.011462 7.712722 5.649050 0.000000 6.365498 4.765369 4.542324 3.817354 4.271050 4.752512 3.547097 4.834352 2.414375 4.065481 3.958023 6.043123 1.510856 4.723282 3.923243 7.027475 0.000000 4.999508 3.426425 3.457514 4.038296 3.871870 2.041368 3.892687 5.599569 4.435967 1.088322 5.352794 6.386939 4.167704 2.173673 6.060104 6.383490 4.631860 0.000000 4.671712 3.564448 2.803710 3.349125 3.177484 2.103472 2.579368 4.893196 3.196446 1.087815 3.923843 5.813136 2.857836 2.165878 4.580696 6.226905 2.986850 1.772736 0.000000 3.101618 6.642463 2.926360 5.127585 3.835909 4.188495 2.082271 5.653332 4.938778 4.863406 1.091785 5.687165 5.612813 5.038055 2.173896 6.524884 5.035126 5.873622 4.648865 0.000000 4.474897 6.568300 3.531650 5.095974 4.239254 4.453911 2.019275 5.823573 4.397545 4.580454 1.088661 6.270753 4.674341 4.648969 2.165836 7.270465 3.721097 5.628416 4.071791 1.775206 0.000000 3.900479 4.503729 3.709174 2.964094 2.499465 4.952212 4.437024 2.083118 3.811964 5.931480 4.513905 1.090677 5.264463 7.124439 3.659306 2.172555 5.895448 6.321860 5.615859 4.747710 5.509087 0.000000 5.640649 4.826779 5.288238 3.540865 3.829600 6.351011 5.933719 2.019922 4.296444 7.155515 5.995963 1.088750 5.720139 8.476309 4.904550 2.166208 6.580209 7.387481 6.724625 6.363335 6.894062 1.776075 0.000000 6.165048 2.901336 4.250873 2.795482 3.691060 3.967345 3.997439 4.151255 2.098877 3.189841 4.971000 5.472400 1.089978 4.318808 4.981965 6.066799 2.171093 3.263864 2.259264 5.928526 5.094645 5.612726 6.153810 0.000000 7.215870 3.812274 5.392028 3.295113 4.507733 5.491578 4.956236 4.078062 2.057956 4.882525 5.523175 5.522455 1.090367 5.949970 5.094035 6.391678 2.171740 5.027763 3.876130 6.569596 5.586496 5.775076 5.914545 1.773450 0.000000 5.977557 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4.143846 4.179001 6.579614 7.783953 7.377613 1.776652 0.000000 7.251496 5.360926 5.392488 4.712362 5.233358 5.365564 4.365381 5.799762 3.362454 4.419716 4.828543 7.064840 2.132002 4.876326 4.935819 7.990442 1.093677 4.890915 3.384486 5.880406 4.426049 6.962394 7.599424 2.503732 2.504118 4.603745 4.788754 5.959551 4.077810 5.649659 5.553054 7.733183 8.944974 8.251975 1.773036 1.775975 0.000000 C8H20O5P2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.16012199999994 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0.3536946 0.2945288 0.2524865 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= 526 RedAO= T EigKep= 1.67D-05 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 535 535 535 535 535 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -2172.62311749428 -2172.62311749 1 2.167605585468e+03 -9.433715210187e+03 2.946577828502e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324020600 LenY= 11323725208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S S P P O O O O O C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.349228 -0.203456 0.002540 -0.070722 -0.059913 -0.059585 -0.067763 -0.028172 -0.030084 -0.175949 -0.115048 -0.329825 -0.179006 -0.579239 -0.506888 -0.410859 -0.538462 0.212098 0.222296 0.204652 0.194946 0.205089 0.197621 0.193025 0.204457 0.171557 0.169752 0.171469 0.168562 0.178256 0.171766 0.179380 0.172261 0.170924 0.171861 0.169514 0.172174 0.00000 2.9937 4.4414 5.8348 7.9204 -128.0892 -135.3650 -132.3975 20.8994 -1.1416 -4.6253 3.8613 -3.4144 -0.4469 20.8994 -1.1416 -4.6253 0.7042 79.5120 43.6789 -9.6487 -17.5382 18.3900 29.9906 1.4448 28.6900 -16.6576 -3033.1648 -2456.3762 -1653.0009 164.9047 -55.5819 109.5003 27.8493 -0.3332 -32.0618 -921.2698 -782.9279 -698.4703 -32.3914 -15.9550 29.7493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-11-29T00:00:00.000 0 Wavefunction Sulfotep CONF3water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2172.6231175 RMSD=9.279e-10 Dipole=-0.0090132,-2.5443328,1.7990497 Quadrupole=-14.3252044,13.010526,1.3146784,4.4061637,-2.6904828,6.8279185 PG=C01 [X(C8H20O5P2S2)] 0 -2.6956822879 1.6611245711 -0.6071343015 0 2.5725239808 0.407116135 -1.6390490862 0 -1.3804374728 0.2343871132 -0.6425517475 0 1.6285109119 0.4154411985 0.0611660045 0 0.0422833212 0.7784694793 -0.0627750649 0 -1.0834160341 -0.3411899744 -2.0928296925 0 -1.6678469116 -1.0842288708 0.2109681289 0 2.0691476445 1.4921488067 1.153483821 0 1.6978419482 -0.9086811345 0.9430789116 0 -0.5314099368 -1.6823169622 -2.3869472982 0 -2.2459651751 -1.0816310436 1.5637523596 0 1.412437995 2.7925403482 1.3767025119 0 2.0466373376 -2.2561853443 0.4693522921 0 -1.6476385234 -2.6084153301 -2.8064310703 0 -1.3078796448 -0.50292827 2.6013920387 0 1.5599925533 3.7294173066 0.1984097799 0 1.0359413597 -3.2289044129 1.0305976145 0 0.1877085282 -1.5069648409 -3.1847971797 0 -0.00582831 -2.0506018563 -1.5086129837 0 -3.1933081738 -0.5406909002 1.5199321159 0 -2.4475967434 -2.1353498457 1.7486964631 0 0.3668062778 2.5988188269 1.6189907975 0 1.919369732 3.1745426453 2.261276268 0 2.0608887735 -2.2609506516 -0.6205217602 0 3.0546879533 -2.4522621917 0.8358050286 0 -1.2201009657 -3.5781787242 -3.0776696792 0 -2.357809949 -2.7584920008 -1.9906025376 0 -2.1779152234 -2.2096305725 -3.6743100734 0 -0.3530327003 -1.0293142289 2.6022908607 0 -1.1236065723 0.5607702803 2.4360766133 0 -1.7731331525 -0.6186923247 3.5844497874 0 1.0225766352 3.3612553704 -0.6781798414 0 1.1364368138 4.6997930742 0.4728680715 0 2.6116786703 3.8707907793 -0.0604329276 0 1.0308473387 -3.1992156489 2.1224618283 0 0.0326292895 -3.0030816265 0.6658953234 0 1.3058160077 -4.2403292277 0.7138697938 Gaussian 16 29-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C8H20O5P2S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.16012199999994 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;5;6;7;8;9;3;4;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0P0O0O0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6957,1.6611,-.6071;2.5725,.4071,-1.639;-1.3804,.2344,-.6426;1.6285,.4154,.0612;.0423,.7785,-.0628;-1.0834,-.3412,-2.0928;-1.6678,-1.0842,.211;2.0691,1.4921,1.1535;1.6978,-.9087,.9431;-.5314,-1.6823,-2.3869;-2.246,-1.0816,1.5638;1.4124,2.7925,1.3767;2.0466,-2.2562,.4694;-1.6476,-2.6084,-2.8064;-1.3079,-.5029,2.6014;1.56,3.7294,.1984;1.0359,-3.2289,1.0306;.1877,-1.507,-3.1848;-.0058,-2.0506,-1.5086;-3.1933,-.5407,1.5199;-2.4476,-2.1353,1.7487;.3668,2.5988,1.619;1.9194,3.1745,2.2613;2.0609,-2.261,-.6205;3.0547,-2.4523,.8358;-1.2201,-3.5782,-3.0777;-2.3578,-2.7585,-1.9906;-2.1779,-2.2096,-3.6743;-.353,-1.0293,2.6023;-1.1236,.5608,2.4361;-1.7731,-.6187,3.5844;1.0226,3.3613,-.6782;1.1364,4.6998,.4729;2.6117,3.8708,-.0604;1.0308,-3.1992,2.1225;.0326,-3.0031,.6659;1.3058,-4.2403,.7139; oldchk=/home/apulgar/almacen/pesticidas/G1/Sulfotep/gaussian/water/CONF3/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 Sulfotep CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 32 31 31 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 543 A 526 A 526 828 543 85 85 2146.9465696535 37 37 37 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 -0.0493212712 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.512838 0.000000 1.940800 4.080288 0.000000 4.549395 1.944727 3.095443 0.000000 2.927774 3.004107 1.629816 1.631952 0.000000 2.969168 3.759225 1.588338 3.544959 2.577200 0.000000 3.043469 4.860804 1.596824 3.624559 2.543448 2.490211 0.000000 5.082512 3.037914 4.087462 1.595813 2.469170 4.882452 4.635859 0.000000 5.320725 3.027173 3.646455 1.592444 2.568870 4.156222 3.448864 2.438467 0.000000 4.362386 3.815690 2.727181 3.880606 3.433128 1.479810 2.897993 5.419851 4.081317 0.000000 3.526713 5.974290 2.710871 4.417076 3.367736 3.907732 1.471140 5.041117 3.996093 4.348396 0.000000 4.700251 4.016317 4.292050 2.725422 2.829470 5.299736 5.086888 1.473809 3.737449 6.161814 5.331801 0.000000 6.244496 3.437308 4.379968 2.734782 3.675558 4.475401 3.903542 3.810322 1.470321 3.890257 4.582982 5.168668 0.000000 4.915717 5.316576 3.582638 5.300941 4.674877 2.442925 3.380570 6.805149 5.304730 1.509831 4.667716 7.485519 4.950000 0.000000 4.111419 5.819541 3.327472 3.989805 3.250032 4.702368 2.486285 4.181039 3.456733 5.184341 1.513802 4.445234 4.344225 5.813180 0.000000 4.799740 3.929270 4.644199 3.317524 3.328626 5.367237 5.795713 2.485312 4.699520 6.351764 6.284557 1.512575 6.011462 7.712722 5.649050 0.000000 6.365498 4.765369 4.542324 3.817354 4.271050 4.752512 3.547097 4.834352 2.414375 4.065481 3.958023 6.043123 1.510856 4.723282 3.923243 7.027475 0.000000 4.999508 3.426425 3.457514 4.038296 3.871870 2.041368 3.892687 5.599569 4.435967 1.088322 5.352794 6.386939 4.167704 2.173673 6.060104 6.383490 4.631860 0.000000 4.671712 3.564448 2.803710 3.349125 3.177484 2.103472 2.579368 4.893196 3.196446 1.087815 3.923843 5.813136 2.857836 2.165878 4.580696 6.226905 2.986850 1.772736 0.000000 3.101618 6.642463 2.926360 5.127585 3.835909 4.188495 2.082271 5.653332 4.938778 4.863406 1.091785 5.687165 5.612813 5.038055 2.173896 6.524884 5.035126 5.873622 4.648865 0.000000 4.474897 6.568300 3.531650 5.095974 4.239254 4.453911 2.019275 5.823573 4.397545 4.580454 1.088661 6.270753 4.674341 4.648969 2.165836 7.270465 3.721097 5.628416 4.071791 1.775206 0.000000 3.900479 4.503729 3.709174 2.964094 2.499465 4.952212 4.437024 2.083118 3.811964 5.931480 4.513905 1.090677 5.264463 7.124439 3.659306 2.172555 5.895448 6.321860 5.615859 4.747710 5.509087 0.000000 5.640649 4.826779 5.288238 3.540865 3.829600 6.351011 5.933719 2.019922 4.296444 7.155515 5.995963 1.088750 5.720139 8.476309 4.904550 2.166208 6.580209 7.387481 6.724625 6.363335 6.894062 1.776075 0.000000 6.165048 2.901336 4.250873 2.795482 3.691060 3.967345 3.997439 4.151255 2.098877 3.189841 4.971000 5.472400 1.089978 4.318808 4.981965 6.066799 2.171093 3.263864 2.259264 5.928526 5.094645 5.612726 6.153810 0.000000 7.215870 3.812274 5.392028 3.295113 4.507733 5.491578 4.956236 4.078062 2.057956 4.882525 5.523175 5.522455 1.090367 5.949970 5.094035 6.391678 2.171740 5.027763 3.876130 6.569596 5.586496 5.775076 5.914545 1.773450 0.000000 5.977557 5.686493 4.526717 5.823734 5.446429 3.386250 4.151554 7.377672 5.639772 2.132061 5.369166 8.207177 5.000061 1.093983 6.458840 8.477180 4.699955 2.506657 2.503974 5.853018 5.184815 7.920366 9.162962 4.305527 5.903964 0.000000 4.643399 5.869656 3.424883 5.493119 4.689036 2.734571 2.850635 6.895736 5.336347 2.156613 3.931642 7.507827 5.069797 1.091990 5.222675 7.888848 4.567985 3.077675 2.503046 4.235629 3.791929 7.010954 8.460121 4.652910 6.113713 1.774256 0.000000 4.965722 5.792782 3.975016 5.944213 5.186638 2.681432 4.077019 7.419455 6.167191 2.155538 5.358574 7.963986 5.917681 1.092445 6.561572 8.015123 5.788260 2.515857 3.071400 5.549463 5.430216 7.590509 9.000458 5.224530 6.912318 1.773785 1.780023 0.000000 4.798633 5.348942 3.630634 3.531451 3.244524 4.801159 2.729501 3.784676 2.640762 5.034951 2.159744 4.384692 3.437013 5.781335 1.090328 5.664260 3.039353 5.831890 4.250072 3.078542 2.517764 3.827322 4.790878 4.210756 4.093631 6.285735 5.301307 6.642218 0.000000 3.597685 5.503784 3.106516 3.638059 2.766035 4.618023 2.820164 3.564574 3.514100 5.351981 2.172124 3.540423 4.674793 6.148352 1.092127 4.716904 4.582647 6.131011 4.860995 2.517181 3.081315 2.653790 4.015229 5.238885 5.394199 6.895042 5.668884 6.791429 1.774762 0.000000 4.859839 6.871824 4.330069 5.005411 4.306977 5.725751 3.407079 5.012820 4.371339 6.191184 2.126288 5.163189 5.193829 6.694633 1.093739 6.440578 4.607197 7.103283 5.577905 2.507033 2.474902 4.335291 5.456555 5.922712 5.850204 7.310830 6.000150 7.442078 1.774805 1.769683 0.000000 4.089125 3.471678 3.943736 3.097032 2.830279 4.488267 5.271745 2.818486 4.617014 5.547286 5.953895 2.167480 5.824188 6.877243 5.578399 1.092139 6.808106 5.538926 5.570946 6.150656 6.938624 2.507656 3.078880 5.717571 6.341815 7.677428 7.113422 7.089056 5.650742 4.706104 6.467301 0.000000 5.008498 4.994959 5.245824 4.332125 4.106198 6.076353 6.433312 3.409130 5.656081 7.189686 6.786423 2.128546 7.015277 8.480259 6.129731 1.093781 7.948925 7.266529 7.127332 6.877914 7.822545 2.513965 2.477454 7.106481 7.413724 9.310446 8.596771 8.713447 6.290917 5.108179 6.814237 1.769056 0.000000 5.774910 3.806653 5.431324 3.594558 4.020479 5.960297 6.552879 2.725045 4.968449 6.791810 7.124687 2.160130 6.175741 8.225716 6.448075 1.092259 7.353840 6.675143 6.634113 7.460335 8.058718 3.078608 2.520791 6.181854 6.401601 8.903561 8.506983 8.542356 6.315904 5.580426 7.257217 1.779461 1.774259 0.000000 6.705268 5.434276 5.024860 4.203794 4.644836 5.514264 3.925548 4.901621 2.661273 5.007634 3.941297 6.050034 2.157292 5.640684 3.601248 7.210265 1.092280 5.633968 3.946988 5.027354 3.656649 5.857614 6.436889 3.076570 2.511843 5.679062 5.347386 6.699104 2.617982 4.344827 4.081521 7.133263 8.070108 7.566310 0.000000 5.551496 4.836660 3.766961 3.820842 3.851127 3.992717 2.603954 4.959057 2.690033 3.373782 3.112895 5.999863 2.157015 3.877643 3.434222 6.919387 1.091164 4.134035 2.374275 4.147218 2.841995 5.692219 6.653426 2.513854 3.076542 3.989279 3.582039 4.934922 2.791795 4.143846 4.179001 6.579614 7.783953 7.377613 1.776652 0.000000 7.251496 5.360926 5.392488 4.712362 5.233358 5.365564 4.365381 5.799762 3.362454 4.419716 4.828543 7.064840 2.132002 4.876326 4.935819 7.990442 1.093677 4.890915 3.384486 5.880406 4.426049 6.962394 7.599424 2.503732 2.504118 4.603745 4.788754 5.959551 4.077810 5.649659 5.553054 7.733183 8.944974 8.251975 1.773036 1.775975 0.000000 C8H20O5P2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.16012199999994 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;5;6;7;8;9;3;4;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0P0O0O0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0878,-3.043,-.431;-1.725,1.4756,-1.8669;1.0372,-1.1054,-.3315;-1.4563,.7138,-.0979;-.4933,-.6036,-.0824;1.5411,-.3727,-1.6476;1.8743,-.3824,.8202;-2.7308,.1277,.663;-.8843,1.6765,1.0342;2.0593,1.0119,-1.7136;1.9638,-.8703,2.2052;-3.1289,-1.2911,.6836;-.1689,2.9437,.8235;3.568,.9858,-1.7658;.654,-.7513,2.9548;-3.5415,-1.8,-.6798;1.0509,2.9497,1.7151;1.6172,1.4205,-2.6202;1.6916,1.5701,-.8554;2.3259,-1.8997,2.1728;2.7343,-.2369,2.6413;-2.2992,-1.8625,1.1014;-3.9603,-1.3023,1.3865;.0917,3.0378,-.2306;-.8736,3.7339,1.0842;3.9363,2.0103,-1.8739;3.9832,.5631,-.8485;3.9172,.4011,-2.6199;.2876,.2756,2.9415;-.115,-1.4051,2.5378;.8267,-1.0486,3.993;-2.6985,-1.8201,-1.3739;-3.9139,-2.8225,-.5692;-4.3385,-1.1846,-1.103;.7673,2.8431,2.7645;1.7328,2.1405,1.449;1.5723,3.9033,1.5934; 0.3536946 0.2945288 0.2524865 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= 526 RedAO= T EigKep= 1.67D-05 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 535 535 535 535 535 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -2172.62311749428 -2172.62311749 1 2.167605585468e+03 -9.433715210187e+03 2.946577828502e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324020600 LenY= 11323725208 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 5.7368 216.12 0.0920 0.000 82 87 0.11652 83 87 -0.12339 85 86 0.66102 85 88 0.12852 -2172.41229324 2 Singlet-A 5.7978 213.85 0.0317 0.000 84 86 0.65124 84 87 -0.18064 84 88 0.12087 3 Singlet-A 5.8398 212.31 0.0117 0.000 83 86 0.64270 83 88 0.13285 85 87 -0.19456 4 Singlet-A 5.9386 208.78 0.0216 0.000 82 86 0.61045 82 88 0.12867 84 87 0.10450 85 87 0.25707 5 Singlet-A 6.2288 199.05 0.0041 0.000 83 86 -0.12501 83 88 -0.15177 83 89 -0.15323 83 90 -0.13580 83 91 0.16959 84 87 0.36262 84 88 0.17802 84 89 0.12443 84 90 0.14422 84 91 -0.17152 85 87 -0.31890 6 Singlet-A 6.2408 198.67 0.0271 0.000 83 87 0.43738 83 95 0.11214 84 88 -0.13780 84 89 -0.13553 84 90 -0.13945 84 91 0.17470 85 87 -0.17961 85 88 0.15781 85 89 0.19136 85 90 0.12511 85 91 -0.14916 7 Singlet-A 6.3203 196.17 0.0104 0.000 82 86 -0.22153 82 88 -0.15065 83 87 0.16398 84 87 0.33975 84 91 -0.10886 84 93 0.12896 85 87 0.38207 85 88 0.10189 8 Singlet-A 6.3686 194.68 0.0322 0.000 82 87 -0.21313 83 87 -0.19406 83 88 0.16782 84 88 0.12097 84 90 0.10221 85 87 -0.14662 85 88 0.39730 85 89 0.26281 85 90 0.12905 85 92 0.11347 9 Singlet-A 6.4268 192.92 0.0230 0.000 82 87 0.20222 82 89 -0.10167 83 88 -0.24722 85 86 -0.11161 85 88 0.37607 85 89 -0.15061 85 91 0.30670 10 Singlet-A 6.4613 191.89 0.0122 0.000 83 87 0.17069 84 86 -0.14795 84 87 -0.23991 84 88 0.37728 84 89 0.26433 84 90 0.12849 85 87 0.16326 85 89 0.11657 85 92 0.11031 PT10372.100S 2023-11-29T02:57:32.000 -88.81752 -88.81566 -77.22235 -77.22179 -19.17516 -19.16689 -19.16607 -19.16577 -19.16370 -10.23379 -10.23330 -10.23323 -10.23282 -10.16033 -10.16007 -10.15912 -10.15898 -7.90556 -7.90380 -6.70110 -6.70041 -5.87021 -5.86834 -5.86217 -5.86186 -5.86036 -5.86025 -4.86411 -4.86369 -4.86318 -4.86211 -4.86102 -4.86042 -1.11909 -1.09057 -1.04833 -1.04624 -1.04204 -0.79942 -0.78376 -0.76505 -0.76075 -0.74442 -0.72988 -0.66788 -0.65690 -0.63970 -0.63464 -0.62461 -0.56157 -0.54742 -0.52993 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0.31660 0.32422 0.32613 0.32723 0.33487 0.33726 0.34316 0.34369 0.34694 0.35511 0.35829 0.36368 0.36571 0.37009 0.37889 0.38169 0.38480 0.38694 0.39307 0.39858 0.40448 0.40809 0.41377 0.42605 0.43325 0.43695 0.44087 0.44971 0.45266 0.45747 0.48012 0.49159 0.50341 0.50674 0.51753 0.52872 0.53750 0.53907 0.55223 0.56496 0.56642 0.57104 0.57734 0.58463 0.58763 0.59292 0.60756 0.61235 0.62827 0.63455 0.63872 0.64667 0.65264 0.65983 0.66209 0.67059 0.67273 0.68100 0.68923 0.69797 0.70034 0.70559 0.71196 0.71753 0.72285 0.72510 0.72978 0.73760 0.73987 0.74869 0.75999 0.76244 0.77245 0.77837 0.78437 0.79130 0.80579 0.80631 0.81553 0.83977 0.84835 0.85751 0.86598 0.87537 0.88433 0.88819 0.89489 0.90297 0.91708 0.93637 0.93823 0.94835 0.95516 0.96294 0.96719 0.98260 0.98668 1.00190 1.00516 1.01002 1.01773 1.02669 1.06020 1.06379 1.07500 1.08935 1.09983 1.10952 1.13188 1.13794 1.17173 1.19252 1.20506 1.21421 1.22679 1.23760 1.24274 1.24721 1.25313 1.26022 1.26687 1.28089 1.30375 1.30728 1.32185 1.32465 1.34026 1.35984 1.37797 1.39348 1.41603 1.44676 1.45322 1.46826 1.47064 1.47876 1.49119 1.50648 1.50999 1.52048 1.53757 1.54023 1.55174 1.55852 1.56568 1.56668 1.58001 1.58354 1.59035 1.60040 1.60725 1.61483 1.61871 1.62695 1.63748 1.64339 1.64438 1.65203 1.65725 1.67048 1.67387 1.67930 1.69055 1.69607 1.71064 1.72228 1.73158 1.73425 1.74371 1.74990 1.75297 1.76738 1.77131 1.78079 1.79398 1.80280 1.81445 1.82636 1.83300 1.83667 1.83930 1.85857 1.86147 1.87922 1.89681 1.90338 1.91130 1.93085 1.93609 1.95959 1.97891 1.99186 2.00126 2.01560 2.02362 2.03326 2.06235 2.07186 2.07976 2.10351 2.11809 2.12658 2.13016 2.14638 2.17078 2.18289 2.19828 2.21215 2.21991 2.29807 2.29931 2.30651 2.31769 2.32902 2.33727 2.33894 2.35290 2.46645 2.47902 2.48184 2.48963 2.49195 2.50297 2.50583 2.51535 2.52122 2.52663 2.53593 2.55005 2.59040 2.59139 2.59958 2.60033 2.60760 2.62065 2.62533 2.63440 2.64400 2.65109 2.66351 2.66963 2.67561 2.68077 2.70156 2.72095 2.73341 2.74412 2.75124 2.77924 2.78126 2.78828 2.80271 2.80999 2.82770 2.84268 2.84675 2.85728 2.85944 2.86790 2.88767 2.88992 2.89893 2.91379 2.93191 2.93502 2.95493 2.96532 2.97789 2.98765 3.00485 3.01326 3.04772 3.09140 3.09505 3.10754 3.12142 3.18987 3.21588 3.27638 3.28811 3.30013 3.30639 3.36155 3.43627 3.45775 3.46688 3.81158 3.81564 3.81935 3.82172 3.82333 3.82573 3.82748 3.83247 3.83657 3.84666 3.85062 3.85614 3.94736 3.96697 3.99564 4.00761 4.22448 4.22723 4.23725 4.24106 5.04272 5.05569 5.06781 5.07703 5.09215 5.12114 5.14561 5.16673 5.17411 5.20157 5.29306 5.42288 5.43827 5.49230 5.50406 7.23356 7.26927 7.99985 8.01352 13.95227 13.97239 13.99325 14.01302 14.04896 14.08776 17.36211 17.36748 17.37526 17.40697 17.50899 17.52196 23.85266 23.86271 23.86764 23.87221 23.97707 23.98317 23.99744 24.00688 49.88964 49.90965 49.92681 49.93651 49.93972 163.34764 163.39342 189.20025 189.21860 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S S P P O O O O O C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.349228 -0.203456 0.002540 -0.070722 -0.059913 -0.059585 -0.067763 -0.028172 -0.030084 -0.175949 -0.115048 -0.329825 -0.179006 -0.579239 -0.506888 -0.410859 -0.538462 0.212098 0.222296 0.204652 0.194946 0.205089 0.197621 0.193025 0.204457 0.171557 0.169752 0.171469 0.168562 0.178256 0.171766 0.179380 0.172261 0.170924 0.171861 0.169514 0.172174 0.00000 2.9937 4.4414 5.8348 7.9204 -128.0892 -135.3650 -132.3975 20.8994 -1.1416 -4.6253 3.8613 -3.4144 -0.4469 20.8994 -1.1416 -4.6253 0.7042 79.5120 43.6789 -9.6487 -17.5382 18.3900 29.9906 1.4448 28.6900 -16.6576 -3033.1648 -2456.3762 -1653.0009 164.9047 -55.5819 109.5003 27.8493 -0.3332 -32.0618 -921.2698 -782.9279 -698.4703 -32.3914 -15.9550 29.7493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-11-29T00:00:00.000 0 Electronic spectrum Sulfotep CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2172.6231175 RMSD=9.278e-10 PG=C01 [X(C8H20O5P2S2)] 0 -2.6956822879 1.6611245711 -0.6071343015 0 2.5725239808 0.407116135 -1.6390490862 0 -1.3804374728 0.2343871132 -0.6425517475 0 1.6285109119 0.4154411985 0.0611660045 0 0.0422833212 0.7784694793 -0.0627750649 0 -1.0834160341 -0.3411899744 -2.0928296925 0 -1.6678469116 -1.0842288708 0.2109681289 0 2.0691476445 1.4921488067 1.153483821 0 1.6978419482 -0.9086811345 0.9430789116 0 -0.5314099368 -1.6823169622 -2.3869472982 0 -2.2459651751 -1.0816310436 1.5637523596 0 1.412437995 2.7925403482 1.3767025119 0 2.0466373376 -2.2561853443 0.4693522921 0 -1.6476385234 -2.6084153301 -2.8064310703 0 -1.3078796448 -0.50292827 2.6013920387 0 1.5599925533 3.7294173066 0.1984097799 0 1.0359413597 -3.2289044129 1.0305976145 0 0.1877085282 -1.5069648409 -3.1847971797 0 -0.00582831 -2.0506018563 -1.5086129837 0 -3.1933081738 -0.5406909002 1.5199321159 0 -2.4475967434 -2.1353498457 1.7486964631 0 0.3668062778 2.5988188269 1.6189907975 0 1.919369732 3.1745426453 2.261276268 0 2.0608887735 -2.2609506516 -0.6205217602 0 3.0546879533 -2.4522621917 0.8358050286 0 -1.2201009657 -3.5781787242 -3.0776696792 0 -2.357809949 -2.7584920008 -1.9906025376 0 -2.1779152234 -2.2096305725 -3.6743100734 0 -0.3530327003 -1.0293142289 2.6022908607 0 -1.1236065723 0.5607702803 2.4360766133 0 -1.7731331525 -0.6186923247 3.5844497874 0 1.0225766352 3.3612553704 -0.6781798414 0 1.1364368138 4.6997930742 0.4728680715 0 2.6116786703 3.8707907793 -0.0604329276 0 1.0308473387 -3.1992156489 2.1224618283 0 0.0326292895 -3.0030816265 0.6658953234 0 1.3058160077 -4.2403292277 0.7138697938 Gaussian 16 29-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C8H20O5P2S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.16012199999994 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;5;6;7;8;9;3;4;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0P0O0O0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6957,1.6611,-.6071;2.5725,.4071,-1.639;-1.3804,.2344,-.6426;1.6285,.4154,.0612;.0423,.7785,-.0628;-1.0834,-.3412,-2.0928;-1.6678,-1.0842,.211;2.0691,1.4921,1.1535;1.6978,-.9087,.9431;-.5314,-1.6823,-2.3869;-2.246,-1.0816,1.5638;1.4124,2.7925,1.3767;2.0466,-2.2562,.4694;-1.6476,-2.6084,-2.8064;-1.3079,-.5029,2.6014;1.56,3.7294,.1984;1.0359,-3.2289,1.0306;.1877,-1.507,-3.1848;-.0058,-2.0506,-1.5086;-3.1933,-.5407,1.5199;-2.4476,-2.1353,1.7487;.3668,2.5988,1.619;1.9194,3.1745,2.2613;2.0609,-2.261,-.6205;3.0547,-2.4523,.8358;-1.2201,-3.5782,-3.0777;-2.3578,-2.7585,-1.9906;-2.1779,-2.2096,-3.6743;-.353,-1.0293,2.6023;-1.1236,.5608,2.4361;-1.7731,-.6187,3.5844;1.0226,3.3613,-.6782;1.1364,4.6998,.4729;2.6117,3.8708,-.0604;1.0308,-3.1992,2.1225;.0326,-3.0031,.6659;1.3058,-4.2403,.7139; oldchk=/home/apulgar/almacen/pesticidas/G1/Sulfotep/gaussian/water/CONF3/opt-b3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Sulfotep CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 32 31 31 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 977 A 875 A 875 1262 977 85 85 2146.9465696535 37 37 37 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 -0.0493212712 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.512838 0.000000 1.940800 4.080288 0.000000 4.549395 1.944727 3.095443 0.000000 2.927774 3.004107 1.629816 1.631952 0.000000 2.969168 3.759225 1.588338 3.544959 2.577200 0.000000 3.043469 4.860804 1.596824 3.624559 2.543448 2.490211 0.000000 5.082512 3.037914 4.087462 1.595813 2.469170 4.882452 4.635859 0.000000 5.320725 3.027173 3.646455 1.592444 2.568870 4.156222 3.448864 2.438467 0.000000 4.362386 3.815690 2.727181 3.880606 3.433128 1.479810 2.897993 5.419851 4.081317 0.000000 3.526713 5.974290 2.710871 4.417076 3.367736 3.907732 1.471140 5.041117 3.996093 4.348396 0.000000 4.700251 4.016317 4.292050 2.725422 2.829470 5.299736 5.086888 1.473809 3.737449 6.161814 5.331801 0.000000 6.244496 3.437308 4.379968 2.734782 3.675558 4.475401 3.903542 3.810322 1.470321 3.890257 4.582982 5.168668 0.000000 4.915717 5.316576 3.582638 5.300941 4.674877 2.442925 3.380570 6.805149 5.304730 1.509831 4.667716 7.485519 4.950000 0.000000 4.111419 5.819541 3.327472 3.989805 3.250032 4.702368 2.486285 4.181039 3.456733 5.184341 1.513802 4.445234 4.344225 5.813180 0.000000 4.799740 3.929270 4.644199 3.317524 3.328626 5.367237 5.795713 2.485312 4.699520 6.351764 6.284557 1.512575 6.011462 7.712722 5.649050 0.000000 6.365498 4.765369 4.542324 3.817354 4.271050 4.752512 3.547097 4.834352 2.414375 4.065481 3.958023 6.043123 1.510856 4.723282 3.923243 7.027475 0.000000 4.999508 3.426425 3.457514 4.038296 3.871870 2.041368 3.892687 5.599569 4.435967 1.088322 5.352794 6.386939 4.167704 2.173673 6.060104 6.383490 4.631860 0.000000 4.671712 3.564448 2.803710 3.349125 3.177484 2.103472 2.579368 4.893196 3.196446 1.087815 3.923843 5.813136 2.857836 2.165878 4.580696 6.226905 2.986850 1.772736 0.000000 3.101618 6.642463 2.926360 5.127585 3.835909 4.188495 2.082271 5.653332 4.938778 4.863406 1.091785 5.687165 5.612813 5.038055 2.173896 6.524884 5.035126 5.873622 4.648865 0.000000 4.474897 6.568300 3.531650 5.095974 4.239254 4.453911 2.019275 5.823573 4.397545 4.580454 1.088661 6.270753 4.674341 4.648969 2.165836 7.270465 3.721097 5.628416 4.071791 1.775206 0.000000 3.900479 4.503729 3.709174 2.964094 2.499465 4.952212 4.437024 2.083118 3.811964 5.931480 4.513905 1.090677 5.264463 7.124439 3.659306 2.172555 5.895448 6.321860 5.615859 4.747710 5.509087 0.000000 5.640649 4.826779 5.288238 3.540865 3.829600 6.351011 5.933719 2.019922 4.296444 7.155515 5.995963 1.088750 5.720139 8.476309 4.904550 2.166208 6.580209 7.387481 6.724625 6.363335 6.894062 1.776075 0.000000 6.165048 2.901336 4.250873 2.795482 3.691060 3.967345 3.997439 4.151255 2.098877 3.189841 4.971000 5.472400 1.089978 4.318808 4.981965 6.066799 2.171093 3.263864 2.259264 5.928526 5.094645 5.612726 6.153810 0.000000 7.215870 3.812274 5.392028 3.295113 4.507733 5.491578 4.956236 4.078062 2.057956 4.882525 5.523175 5.522455 1.090367 5.949970 5.094035 6.391678 2.171740 5.027763 3.876130 6.569596 5.586496 5.775076 5.914545 1.773450 0.000000 5.977557 5.686493 4.526717 5.823734 5.446429 3.386250 4.151554 7.377672 5.639772 2.132061 5.369166 8.207177 5.000061 1.093983 6.458840 8.477180 4.699955 2.506657 2.503974 5.853018 5.184815 7.920366 9.162962 4.305527 5.903964 0.000000 4.643399 5.869656 3.424883 5.493119 4.689036 2.734571 2.850635 6.895736 5.336347 2.156613 3.931642 7.507827 5.069797 1.091990 5.222675 7.888848 4.567985 3.077675 2.503046 4.235629 3.791929 7.010954 8.460121 4.652910 6.113713 1.774256 0.000000 4.965722 5.792782 3.975016 5.944213 5.186638 2.681432 4.077019 7.419455 6.167191 2.155538 5.358574 7.963986 5.917681 1.092445 6.561572 8.015123 5.788260 2.515857 3.071400 5.549463 5.430216 7.590509 9.000458 5.224530 6.912318 1.773785 1.780023 0.000000 4.798633 5.348942 3.630634 3.531451 3.244524 4.801159 2.729501 3.784676 2.640762 5.034951 2.159744 4.384692 3.437013 5.781335 1.090328 5.664260 3.039353 5.831890 4.250072 3.078542 2.517764 3.827322 4.790878 4.210756 4.093631 6.285735 5.301307 6.642218 0.000000 3.597685 5.503784 3.106516 3.638059 2.766035 4.618023 2.820164 3.564574 3.514100 5.351981 2.172124 3.540423 4.674793 6.148352 1.092127 4.716904 4.582647 6.131011 4.860995 2.517181 3.081315 2.653790 4.015229 5.238885 5.394199 6.895042 5.668884 6.791429 1.774762 0.000000 4.859839 6.871824 4.330069 5.005411 4.306977 5.725751 3.407079 5.012820 4.371339 6.191184 2.126288 5.163189 5.193829 6.694633 1.093739 6.440578 4.607197 7.103283 5.577905 2.507033 2.474902 4.335291 5.456555 5.922712 5.850204 7.310830 6.000150 7.442078 1.774805 1.769683 0.000000 4.089125 3.471678 3.943736 3.097032 2.830279 4.488267 5.271745 2.818486 4.617014 5.547286 5.953895 2.167480 5.824188 6.877243 5.578399 1.092139 6.808106 5.538926 5.570946 6.150656 6.938624 2.507656 3.078880 5.717571 6.341815 7.677428 7.113422 7.089056 5.650742 4.706104 6.467301 0.000000 5.008498 4.994959 5.245824 4.332125 4.106198 6.076353 6.433312 3.409130 5.656081 7.189686 6.786423 2.128546 7.015277 8.480259 6.129731 1.093781 7.948925 7.266529 7.127332 6.877914 7.822545 2.513965 2.477454 7.106481 7.413724 9.310446 8.596771 8.713447 6.290917 5.108179 6.814237 1.769056 0.000000 5.774910 3.806653 5.431324 3.594558 4.020479 5.960297 6.552879 2.725045 4.968449 6.791810 7.124687 2.160130 6.175741 8.225716 6.448075 1.092259 7.353840 6.675143 6.634113 7.460335 8.058718 3.078608 2.520791 6.181854 6.401601 8.903561 8.506983 8.542356 6.315904 5.580426 7.257217 1.779461 1.774259 0.000000 6.705268 5.434276 5.024860 4.203794 4.644836 5.514264 3.925548 4.901621 2.661273 5.007634 3.941297 6.050034 2.157292 5.640684 3.601248 7.210265 1.092280 5.633968 3.946988 5.027354 3.656649 5.857614 6.436889 3.076570 2.511843 5.679062 5.347386 6.699104 2.617982 4.344827 4.081521 7.133263 8.070108 7.566310 0.000000 5.551496 4.836660 3.766961 3.820842 3.851127 3.992717 2.603954 4.959057 2.690033 3.373782 3.112895 5.999863 2.157015 3.877643 3.434222 6.919387 1.091164 4.134035 2.374275 4.147218 2.841995 5.692219 6.653426 2.513854 3.076542 3.989279 3.582039 4.934922 2.791795 4.143846 4.179001 6.579614 7.783953 7.377613 1.776652 0.000000 7.251496 5.360926 5.392488 4.712362 5.233358 5.365564 4.365381 5.799762 3.362454 4.419716 4.828543 7.064840 2.132002 4.876326 4.935819 7.990442 1.093677 4.890915 3.384486 5.880406 4.426049 6.962394 7.599424 2.503732 2.504118 4.603745 4.788754 5.959551 4.077810 5.649659 5.553054 7.733183 8.944974 8.251975 1.773036 1.775975 0.000000 C8H20O5P2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.16012199999994 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;5;6;7;8;9;3;4;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0P0O0O0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0878,-3.043,-.431;-1.725,1.4756,-1.8669;1.0372,-1.1054,-.3315;-1.4563,.7138,-.0979;-.4933,-.6036,-.0824;1.5411,-.3727,-1.6476;1.8743,-.3824,.8202;-2.7308,.1277,.663;-.8843,1.6765,1.0342;2.0593,1.0119,-1.7136;1.9638,-.8703,2.2052;-3.1289,-1.2911,.6836;-.1689,2.9437,.8235;3.568,.9858,-1.7658;.654,-.7513,2.9548;-3.5415,-1.8,-.6798;1.0509,2.9497,1.7151;1.6172,1.4205,-2.6202;1.6916,1.5701,-.8554;2.3259,-1.8997,2.1728;2.7343,-.2369,2.6413;-2.2992,-1.8625,1.1014;-3.9603,-1.3023,1.3865;.0917,3.0378,-.2306;-.8736,3.7339,1.0842;3.9363,2.0103,-1.8739;3.9832,.5631,-.8485;3.9172,.4011,-2.6199;.2876,.2756,2.9415;-.115,-1.4051,2.5378;.8267,-1.0486,3.993;-2.6985,-1.8201,-1.3739;-3.9139,-2.8225,-.5692;-4.3385,-1.1846,-1.103;.7673,2.8431,2.7645;1.7328,2.1405,1.449;1.5723,3.9033,1.5934; 0.3536946 0.2945288 0.2524865 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= 875 RedAO= T EigKep= 8.71D-06 NBF= 875 NBsUse= 875 1.00D-06 EigRej= -1.00D+00 NBFU= 875 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= 963 960 960 960 963 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -2172.62839953296 -2172.74174182637 -0.113342293414 -2172.73844373332 0.003298093054 -2172.74541017101 -0.006966437693 -2172.74547521805 -0.000065047041 -2172.74548607158 -0.000010853526 -2172.74548720499 -0.000001133416 -2172.74548724374 -0.000000038748 -2172.74548725352 -0.000000009776 -2172.74548725364 -0.000000000123 -2172.74548725367 -0.000000000025 -2172.74548725 11 2.167226568552e+03 -9.434403601439e+03 2.947522866911e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322694744 LenY= 11321739238 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. PT9162.300S 2023-11-29T03:16:52.000 -88.81408 -88.81192 -77.20533 -77.20507 -19.17159 -19.16387 -19.16358 -19.16293 -19.16128 -10.23101 -10.23086 -10.23056 -10.23011 -10.15865 -10.15844 -10.15747 -10.15722 -7.90163 -7.89955 -6.68029 -6.67995 -5.86524 -5.86309 -5.85888 -5.85860 -5.85674 -5.85663 -4.84375 -4.84373 -4.84277 -4.84202 -4.84043 -4.84017 -1.10950 -1.08214 -1.04163 -1.03950 -1.03509 -0.79236 -0.77944 -0.76259 -0.75867 -0.73841 -0.72217 -0.66184 -0.65293 -0.63669 -0.63146 -0.61894 -0.55795 -0.54299 -0.52580 -0.51971 -0.49288 -0.48371 -0.47752 -0.46917 -0.46524 -0.45966 -0.44787 -0.43509 -0.42678 -0.41540 -0.41160 -0.40133 -0.39781 -0.39003 -0.38640 -0.38574 -0.38052 -0.37823 -0.37429 -0.36783 -0.35062 -0.34476 -0.34074 -0.33815 -0.33123 -0.32795 -0.31822 -0.31703 -0.26122 -0.25687 -0.25431 -0.25181 -0.00651 0.00429 0.01125 0.01170 0.01551 0.01829 0.02557 0.02792 0.03111 0.03324 0.03597 0.03660 0.04417 0.04568 0.05164 0.05356 0.06003 0.06034 0.06393 0.06731 0.06993 0.07462 0.07665 0.08119 0.08547 0.08639 0.09181 0.09292 0.09602 0.09780 0.10324 0.10423 0.10687 0.10828 0.10998 0.11618 0.12036 0.12184 0.12592 0.12798 0.13230 0.13442 0.14044 0.14260 0.14393 0.15224 0.15414 0.15802 0.16209 0.16287 0.16906 0.17194 0.17353 0.17627 0.17748 0.18098 0.18663 0.18873 0.19370 0.19417 0.19729 0.20233 0.20576 0.21298 0.21448 0.21910 0.22141 0.22574 0.22672 0.22985 0.23109 0.23808 0.24217 0.24631 0.24665 0.25151 0.25357 0.25815 0.26045 0.26432 0.26798 0.26924 0.27105 0.27914 0.28116 0.28298 0.29071 0.29132 0.29607 0.30086 0.30274 0.30613 0.30769 0.31025 0.31238 0.32159 0.32415 0.32578 0.32902 0.33328 0.33780 0.33910 0.34354 0.34815 0.34923 0.35332 0.35510 0.35848 0.36264 0.36611 0.36709 0.37243 0.37696 0.38005 0.38515 0.38773 0.39519 0.39627 0.40335 0.40750 0.40936 0.41615 0.42174 0.42635 0.43165 0.43741 0.44157 0.44682 0.45080 0.46111 0.46452 0.47215 0.47596 0.48005 0.48598 0.49145 0.49717 0.50511 0.50727 0.50903 0.51304 0.51990 0.52589 0.52891 0.53198 0.53673 0.54448 0.54678 0.54918 0.55853 0.56218 0.57035 0.57272 0.57530 0.57844 0.58075 0.58264 0.58993 0.59933 0.60172 0.60992 0.61149 0.61883 0.62301 0.62452 0.62908 0.63494 0.64032 0.64124 0.64831 0.64904 0.65355 0.65980 0.66520 0.66921 0.67377 0.68651 0.68840 0.69065 0.69656 0.70553 0.70900 0.71210 0.71729 0.72074 0.72476 0.73495 0.73984 0.74405 0.74648 0.75436 0.75702 0.75849 0.76192 0.77277 0.78572 0.79151 0.79681 0.80178 0.81199 0.82013 0.82952 0.83472 0.84158 0.84322 0.85696 0.85784 0.86606 0.87107 0.88368 0.88614 0.89310 0.89899 0.90517 0.90907 0.91435 0.91892 0.92997 0.93402 0.93714 0.93918 0.94938 0.95520 0.95634 0.96001 0.96322 0.97549 0.98142 0.98767 0.99295 0.99762 1.00333 1.00493 1.01873 1.02791 1.03034 1.03396 1.04121 1.04772 1.05499 1.06454 1.06662 1.07637 1.07655 1.08607 1.09147 1.09393 1.09636 1.10423 1.10994 1.11273 1.11966 1.13017 1.13156 1.13491 1.13686 1.14010 1.14362 1.14860 1.15698 1.15937 1.16208 1.16410 1.16937 1.17422 1.17868 1.18658 1.19019 1.19387 1.19829 1.20293 1.20968 1.21352 1.22216 1.22407 1.22971 1.23601 1.24309 1.24687 1.24829 1.24983 1.25978 1.26617 1.27048 1.27618 1.28121 1.28452 1.29039 1.29779 1.30348 1.30627 1.31178 1.31264 1.32349 1.33143 1.33433 1.34222 1.34558 1.35755 1.35902 1.36227 1.36634 1.36995 1.37633 1.38287 1.38899 1.39165 1.39760 1.40638 1.40874 1.41353 1.41909 1.42297 1.42721 1.43615 1.44011 1.44474 1.45165 1.46272 1.46709 1.47370 1.48115 1.48664 1.49072 1.49339 1.49848 1.51271 1.52064 1.53111 1.53255 1.54343 1.55560 1.55891 1.56948 1.57465 1.58851 1.59594 1.59846 1.60316 1.62603 1.63476 1.64838 1.65653 1.67071 1.67501 1.68262 1.69267 1.69640 1.70951 1.71724 1.72178 1.72908 1.73264 1.73913 1.74428 1.75266 1.76114 1.77092 1.77340 1.78822 1.79917 1.80670 1.81170 1.81479 1.82857 1.83202 1.85323 1.86370 1.86796 1.87957 1.89303 1.91049 1.91700 1.92812 1.93827 1.94307 1.95776 1.96148 1.96715 1.97558 1.98028 2.00451 2.01068 2.02210 2.02672 2.03421 2.03557 2.04867 2.06070 2.07138 2.08019 2.09671 2.10322 2.11528 2.12052 2.12750 2.14248 2.14974 2.15733 2.16822 2.17153 2.17724 2.18282 2.18776 2.19845 2.20679 2.21510 2.22558 2.22954 2.24276 2.24972 2.25738 2.26915 2.27507 2.28704 2.29747 2.31198 2.31292 2.32368 2.33918 2.34318 2.36025 2.37503 2.37993 2.38640 2.39414 2.40610 2.41590 2.44234 2.45481 2.47018 2.48553 2.51381 2.54099 2.55218 2.56613 2.65865 2.69559 2.70793 2.71286 2.72192 2.72487 2.74404 2.74664 2.76175 2.77926 2.81266 2.84430 2.84938 2.89690 2.90682 2.92058 2.92653 2.93814 2.94106 2.94436 2.95453 2.95888 2.96451 2.97209 2.97671 2.98443 2.99206 3.01927 3.03419 3.05812 3.06292 3.06949 3.09356 3.10066 3.11143 3.12059 3.12630 3.13088 3.14576 3.16492 3.16792 3.17036 3.17559 3.19132 3.20520 3.21415 3.21645 3.22289 3.22993 3.24705 3.25719 3.27106 3.27928 3.28897 3.29013 3.30008 3.31348 3.32107 3.32415 3.32951 3.34570 3.36574 3.37765 3.39120 3.39974 3.40188 3.42448 3.44387 3.45241 3.53061 3.54041 3.55441 3.56995 3.58625 3.59346 3.59751 3.60874 3.62242 3.62635 3.64172 3.64771 3.66010 3.67072 3.68180 3.68755 3.69783 3.70291 3.72105 3.73887 3.74312 3.75504 3.75992 3.78584 3.81076 3.82507 3.84927 3.85372 3.86573 3.86839 3.87031 3.88085 3.89274 3.90184 3.91395 3.93095 3.93402 3.96646 3.97135 3.99450 4.00711 4.08718 4.09679 4.10835 4.11826 4.15385 4.16852 4.17700 4.18658 4.19403 4.20857 4.22600 4.25777 4.27110 4.27731 4.28599 4.29225 4.30384 4.31407 4.31933 4.32283 4.33002 4.33596 4.34453 4.35142 4.35672 4.36646 4.37485 4.38527 4.38803 4.39574 4.40436 4.41320 4.42280 4.43388 4.43725 4.44643 4.45540 4.47548 4.51730 4.52616 4.53447 4.54303 4.54882 4.55394 4.56301 4.56837 4.59208 4.60797 4.61743 4.62959 4.64260 4.64680 4.65131 4.65845 4.66800 4.68105 4.69599 4.70180 4.70754 4.71144 4.72291 4.72422 4.73397 4.73962 4.74740 4.75773 4.77712 4.81720 4.83003 4.84588 4.85499 4.86253 4.89861 4.90857 5.02337 5.04513 5.10012 5.10875 5.11935 5.13244 5.15094 5.16987 5.17973 5.18607 5.19618 5.21384 5.22664 5.24825 5.25010 5.27451 5.27799 5.29424 5.31296 5.33977 5.35473 5.38407 5.38947 5.42241 5.42936 5.45031 5.45912 5.47376 5.49262 5.51188 5.53069 5.54004 5.54947 5.55296 5.57094 5.57609 5.59107 5.60243 5.64251 5.65368 5.67894 5.69157 5.69278 5.71487 5.72240 5.74584 5.75795 5.76322 5.77350 5.77803 5.78896 5.79114 5.80881 5.82114 5.83474 5.84591 5.86000 5.89008 5.89979 5.93240 5.96287 5.97503 5.98795 6.04886 6.22043 6.28140 6.29474 6.33864 6.36052 6.38201 6.38470 6.46122 7.20626 7.20978 7.21580 7.21936 7.23461 7.23759 7.23910 7.25352 7.40492 7.41182 7.42807 7.43609 7.45692 7.47452 7.47585 7.47943 7.72301 7.72741 7.73785 7.75529 7.88418 7.89346 7.89685 7.89975 7.96805 7.98085 7.98444 7.98915 8.17612 8.19027 8.20711 8.22004 8.23234 8.23737 8.24160 8.24843 8.26997 8.27166 8.29777 8.31037 8.37687 8.38073 8.40472 8.41690 14.22004 14.23102 14.24604 14.26749 14.32321 14.34824 14.38132 14.39439 14.39896 14.40978 14.41775 14.42576 14.44079 14.45559 14.46206 14.47606 14.50800 14.51892 14.53222 14.55450 14.58607 14.65864 14.72384 14.77354 14.81350 14.82258 14.83439 14.87688 14.89469 14.92982 14.93588 17.48225 17.51605 17.53727 17.56405 17.83069 17.84758 24.23515 24.23978 24.24432 24.26370 24.50510 24.51193 24.51925 24.52339 50.16025 50.17773 50.17844 50.20037 50.22045 164.36861 164.39912 189.38316 189.41442 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S S P P O O O O O C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.847274 -0.802231 0.772323 0.998317 -0.013746 -0.466960 -0.415443 -0.620532 -0.469513 0.063594 0.123103 0.099247 0.178553 -0.601874 -0.615259 -0.464230 -0.628221 0.179693 0.323796 0.187585 0.170091 0.207148 0.164187 0.188377 0.170512 0.165364 0.177129 0.168720 0.196219 0.195465 0.167247 0.187853 0.164725 0.163354 0.165637 0.203692 0.163354 -0.00000 2.8286 4.3997 5.8845 7.8731 -126.9840 -135.1435 -131.3864 20.6593 -1.6732 -4.0751 4.1873 -3.9722 -0.2151 20.6593 -1.6732 -4.0751 -0.8446 78.1238 42.1780 -9.9464 -16.2482 19.0871 29.3857 1.5148 28.9727 -16.8274 -3019.5719 -2459.9291 -1652.4396 158.0249 -58.3926 106.1720 28.0579 -5.1942 -27.6092 -922.0383 -780.8985 -698.1528 -30.0690 -16.8132 28.3499 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-11-29T00:00:00.000 0 Single Point Sulfotep CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2172.7454873 RMSD=2.976e-09 Dipole=0.025008,-2.4952256,1.8351606 Quadrupole=-14.3537499,12.7431778,1.6105721,4.5916609,-2.0947322,6.6999494 PG=C01 [X(C8H20O5P2S2)] 0 -2.6956822879 1.6611245711 -0.6071343015 0 2.5725239808 0.407116135 -1.6390490862 0 -1.3804374728 0.2343871132 -0.6425517475 0 1.6285109119 0.4154411985 0.0611660045 0 0.0422833212 0.7784694793 -0.0627750649 0 -1.0834160341 -0.3411899744 -2.0928296925 0 -1.6678469116 -1.0842288708 0.2109681289 0 2.0691476445 1.4921488067 1.153483821 0 1.6978419482 -0.9086811345 0.9430789116 0 -0.5314099368 -1.6823169622 -2.3869472982 0 -2.2459651751 -1.0816310436 1.5637523596 0 1.412437995 2.7925403482 1.3767025119 0 2.0466373376 -2.2561853443 0.4693522921 0 -1.6476385234 -2.6084153301 -2.8064310703 0 -1.3078796448 -0.50292827 2.6013920387 0 1.5599925533 3.7294173066 0.1984097799 0 1.0359413597 -3.2289044129 1.0305976145 0 0.1877085282 -1.5069648409 -3.1847971797 0 -0.00582831 -2.0506018563 -1.5086129837 0 -3.1933081738 -0.5406909002 1.5199321159 0 -2.4475967434 -2.1353498457 1.7486964631 0 0.3668062778 2.5988188269 1.6189907975 0 1.919369732 3.1745426453 2.261276268 0 2.0608887735 -2.2609506516 -0.6205217602 0 3.0546879533 -2.4522621917 0.8358050286 0 -1.2201009657 -3.5781787242 -3.0776696792 0 -2.357809949 -2.7584920008 -1.9906025376 0 -2.1779152234 -2.2096305725 -3.6743100734 0 -0.3530327003 -1.0293142289 2.6022908607 0 -1.1236065723 0.5607702803 2.4360766133 0 -1.7731331525 -0.6186923247 3.5844497874 0 1.0225766352 3.3612553704 -0.6781798414 0 1.1364368138 4.6997930742 0.4728680715 0 2.6116786703 3.8707907793 -0.0604329276 0 1.0308473387 -3.1992156489 2.1224618283 0 0.0326292895 -3.0030816265 0.6658953234 0 1.3058160077 -4.2403292277 0.7138697938