Gaussian 16 GINC-BELVIS12 APULGAR Optimization iprobenfos CONF18 water EM64L-G16RevC.01 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 538 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C13H21O3PS)] C1[X(C13H21O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 267.17606099999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3604,-.078,-1.6676;.2974,-1.1206,.0089;.8345,-.0922,1.0897;1.6364,-1.784,-.5349;-.7313,-2.0141,.5931;1.8458,.9204,.8351;1.6296,-2.935,-1.4268;-2.0992,.2808,-1.1885;1.3217,2.2222,1.3954;3.1446,.4786,1.4727;2.7687,-2.7404,-2.3994;1.7618,-4.1956,-.6017;-2.2179,1.3244,-.1229;-2.4195,.9631,1.2064;-2.117,2.6761,-.4464;-2.512,1.9339,2.1949;-2.2126,3.6465,.5394;-2.4072,3.2774,1.8652;1.9868,1.0271,-.2449;.6845,-2.9528,-1.9785;-2.5791,-.654,-.9051;-2.5554,.6158,-2.1203;.4034,2.5285,.8943;1.1272,2.1423,2.4661;2.0612,3.0088,1.2458;3.9106,1.2343,1.2992;3.5043,-.4593,1.0508;3.033,.3551,2.5509;2.8,-3.5781,-3.0957;2.6449,-1.827,-2.9812;3.7279,-2.6982,-1.881;1.771,-5.0639,-1.2603;.9271,-4.3123,.0892;2.6911,-4.1965,-.0302;-2.5113,-.0823,1.4723;-1.9636,2.9706,-1.478;-2.6698,1.6375,3.2238;-2.1359,4.6928,.2734;-2.4807,4.0339,2.6355; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4595576/Gau-26142.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4595576/" chk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/water/CONF18/opt #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 iprobenfos CONF18 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 38 39 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -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 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.081 1.8389 1.5857 1.5902 1.4825 1.4536 1.4561 1.5111 1.5127 1.0943 1.5104 1.5125 1.0945 1.4963 1.0883 1.0903 1.0901 1.0911 1.0899 1.09 1.0896 1.091 1.0898 1.09 1.0912 1.0899 1.0899 1.0909 1.3922 1.3935 1.3886 1.0826 1.3866 1.0837 1.3874 1.0823 1.3899 1.0822 1.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 100.7627 109.3453 101.5193 113.5825 102.617 110.9363 117.8803 124.6139 122.3607 107.0873 108.6671 109.2981 113.1438 109.0612 109.5028 106.8023 108.9156 109.0067 113.1242 109.1944 109.6918 113.3689 108.4946 103.4751 112.2498 111.1681 107.5757 111.3368 111.2639 109.6061 108.7535 107.7903 107.9678 109.5045 111.8158 111.2118 107.6454 107.9176 108.6041 109.516 111.468 111.2257 107.8409 107.9415 108.7249 109.5763 111.6023 111.1624 107.7088 107.9836 108.678 120.6938 120.3644 118.9398 120.5282 119.8301 119.6407 120.5848 119.6552 119.76 120.1819 119.674 120.1437 120.1276 119.797 120.0754 119.6366 120.1727 120.1902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 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 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 -87.1739 164.8985 37.3313 72.3607 -53.053 -167.1055 -53.8204 53.3654 -179.8571 -75.5978 171.3197 49.1334 132.0725 -105.3885 14.0617 143.1131 -94.3981 25.2569 -62.0939 59.3985 178.7397 178.2001 -60.3075 59.0337 56.0713 177.5636 -63.0951 -179.3786 61.401 -60.1978 -60.5825 -179.8029 58.5983 61.2992 -57.9212 -179.52 -179.6084 -60.3553 61.165 60.579 179.8321 -58.6475 -61.8755 57.3776 178.8979 -179.2661 61.5217 -59.988 -60.6718 -179.884 58.6063 61.5051 -57.7071 -179.2167 -99.669 79.8058 23.7072 -156.818 144.2568 -36.2683 179.1665 -1.2176 -0.3157 179.3002 -179.3343 0.7342 0.1496 -179.7819 0.1617 179.9366 -179.4549 0.3199 0.1711 -179.7873 -179.8975 0.1442 0.1617 179.9156 -179.612 0.1418 -0.3271 179.9191 179.6312 -0.1226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 556 A 538 A 844 556 1760.8879714593 39 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= 538 RedAO= T EigKep= 1.84D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 Berny optimization. local minimum Step number 19 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00510 0.00579 0.00603 0.00615 0.00822 0.00841 0.00960 0.01561 0.01704 0.02156 0.02221 0.02227 0.02234 0.02243 0.02249 0.02257 0.02315 0.02611 0.03548 0.04176 0.05002 0.05205 0.05425 0.05741 0.05755 0.05771 0.05835 0.05895 0.05900 0.05907 0.05923 0.06788 0.07316 0.07760 0.08097 0.11626 0.12134 0.13327 0.14175 0.14692 0.15468 0.15802 0.15941 0.15979 0.15997 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16013 0.16023 0.16042 0.16113 0.16247 0.16294 0.16865 0.17595 0.18055 0.19476 0.20267 0.21315 0.21699 0.22000 0.22024 0.22113 0.23520 0.24318 0.24545 0.25472 0.26907 0.30716 0.31194 0.31628 0.31897 0.31969 0.33921 0.34327 0.34368 0.34681 0.34689 0.34707 0.34738 0.34767 0.34819 0.34827 0.34832 0.34855 0.34892 0.34942 0.35028 0.35130 0.35481 0.35594 0.35724 0.35727 0.35754 0.36552 0.37703 0.42959 0.43056 0.46822 0.47415 0.47584 0.49452 0.53160 0.54690 0.61414 0.81625 -6.71233514e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.98823 3.53910 3.01137 3.02089 2.82446 2.80864 2.80950 2.86128 2.86419 2.06452 2.86141 2.86343 2.06490 2.83616 2.05750 2.06083 2.06099 2.06536 2.06578 2.06589 2.06293 2.06607 2.06532 2.06397 2.06604 2.06578 2.06346 2.06600 2.64339 2.64586 2.63509 2.04910 2.63247 2.05078 2.63527 2.04897 2.63896 2.04900 2.04881 1.75522 1.91989 1.79187 1.98109 1.78948 1.92733 2.04062 2.15725 2.13849 1.86069 1.87366 1.88016 1.99609 1.92398 1.92406 1.85767 1.87390 1.88189 1.99455 1.92580 1.92483 1.98635 1.87264 1.78944 1.96032 1.94741 1.89791 1.93510 1.92679 1.90921 1.90054 1.89688 1.89462 1.90993 1.93364 1.92660 1.89528 1.89413 1.90355 1.91197 1.93525 1.92548 1.89434 1.89516 1.90092 1.91077 1.93293 1.92614 1.89525 1.89529 1.90279 2.10287 2.10229 2.07796 2.10268 2.08566 2.09482 2.10347 2.08495 2.09476 2.09687 2.09012 2.09619 2.09586 2.09148 2.09584 2.08952 2.09734 2.09632 -1.45586 2.93245 0.71341 1.31125 -0.86861 -2.86615 -0.97044 0.92602 3.11269 -1.24736 3.04359 0.93315 2.23301 -1.90383 0.16807 2.26406 -1.87617 0.19769 -1.07218 1.03556 3.11932 -3.13997 -1.03223 1.05152 0.96378 3.07152 -1.12791 -3.14150 1.05242 -1.05801 -1.08107 3.11285 1.00241 1.09832 -0.99094 -3.10138 3.13687 -1.05591 1.05153 1.07170 -3.12108 -1.01364 -1.10906 0.98135 3.08879 -3.13900 1.05487 -1.05384 -1.08308 3.11079 1.00208 1.09819 -0.99113 -3.09984 -1.72284 1.40633 0.40936 -2.74466 2.54566 -0.60835 3.12511 -0.00899 -0.00423 -3.13834 -3.12584 0.01122 0.00350 3.14057 0.00065 -3.13734 3.13471 -0.00328 0.00082 3.14147 -3.13622 0.00443 0.00372 -3.13827 -3.14149 -0.00029 -0.00444 3.13754 3.13809 -0.00311 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 3.98825 3.53910 3.01137 3.02087 2.82446 2.80863 2.80950 2.86129 2.86419 2.06452 2.86141 2.86343 2.06490 2.83616 2.05750 2.06083 2.06099 2.06536 2.06578 2.06589 2.06293 2.06607 2.06532 2.06397 2.06604 2.06578 2.06346 2.06600 2.64339 2.64587 2.63509 2.04910 2.63247 2.05078 2.63527 2.04897 2.63897 2.04900 2.04881 1.75521 1.91988 1.79190 1.98108 1.78948 1.92733 2.04063 2.15726 2.13853 1.86068 1.87367 1.88015 1.99609 1.92398 1.92406 1.85767 1.87391 1.88189 1.99455 1.92580 1.92483 1.98635 1.87263 1.78944 1.96032 1.94740 1.89791 1.93509 1.92680 1.90921 1.90054 1.89688 1.89461 1.90992 1.93365 1.92661 1.89528 1.89413 1.90355 1.91196 1.93525 1.92548 1.89434 1.89516 1.90092 1.91077 1.93293 1.92615 1.89525 1.89529 1.90279 2.10287 2.10229 2.07796 2.10268 2.08566 2.09482 2.10347 2.08495 2.09476 2.09687 2.09012 2.09619 2.09586 2.09149 2.09584 2.08952 2.09734 2.09632 -1.45583 2.93247 0.71342 1.31126 -0.86861 -2.86615 -0.97050 0.92599 3.11267 -1.24728 3.04367 0.93323 2.23320 -1.90364 0.16827 2.26405 -1.87618 0.19769 -1.07213 1.03561 3.11937 -3.13994 -1.03220 1.05156 0.96382 3.07156 -1.12787 -3.14152 1.05241 -1.05804 -1.08110 3.11283 1.00238 1.09829 -0.99097 -3.10141 3.13683 -1.05595 1.05150 1.07166 -3.12112 -1.01367 -1.10910 0.98131 3.08876 -3.13906 1.05481 -1.05390 -1.08315 3.11073 1.00201 1.09812 -0.99119 -3.09990 -1.72292 1.40626 0.40927 -2.74474 2.54557 -0.60843 3.12512 -0.00897 -0.00423 -3.13832 -3.12586 0.01120 0.00349 3.14056 0.00065 -3.13735 3.13471 -0.00329 0.00082 3.14148 -3.13622 0.00444 0.00371 -3.13828 -3.14149 -0.00030 -0.00444 3.13755 3.13809 -0.00310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000582 0.000127 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.060741e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.1105 1.8728 1.5935 1.5986 1.4946 1.4863 1.4867 1.5141 1.5157 1.0925 1.5142 1.5153 1.0927 1.5008 1.0888 1.0905 1.0906 1.0929 1.0932 1.0932 1.0917 1.0933 1.0929 1.0922 1.0933 1.0932 1.0919 1.0933 1.3988 1.4001 1.3944 1.0843 1.393 1.0852 1.3945 1.0843 1.3965 1.0843 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 100.5665 110.0017 102.6668 113.5083 102.5295 110.4278 116.919 123.6016 122.5263 106.6097 107.3527 107.7251 114.3676 110.236 110.2403 106.4368 107.3668 107.8245 114.2794 110.3401 110.2846 113.8092 107.2941 102.5272 112.318 111.5782 108.742 110.8729 110.3972 109.3897 108.8927 108.6832 108.5536 109.4309 110.7896 110.3861 108.5917 108.5255 109.0651 109.5476 110.8815 110.3217 108.5378 108.5845 108.9145 109.4793 110.7487 110.3596 108.5898 108.592 109.0219 120.4856 120.4524 119.0582 120.4745 119.4997 120.0244 120.52 119.4587 120.0208 120.1417 119.7551 120.1029 120.084 119.8333 120.0827 119.7208 120.1689 120.1103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 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 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 -83.4147 168.0169 40.8754 75.1294 -49.7679 -164.2185 -55.6023 53.0572 178.344 -71.4683 174.3846 53.4655 127.9422 -109.0814 9.6297 129.7211 -107.4967 11.327 -61.4314 59.3332 178.7237 -179.9072 -59.1426 60.2479 55.2207 175.9852 -64.6243 -179.9945 60.2994 -60.6196 -61.9408 178.3531 57.4341 62.9291 -56.7769 -177.696 179.7292 -60.4992 60.2483 61.4038 -178.8246 -58.0771 -63.5444 56.2272 176.9747 -179.8512 60.4396 -60.3805 -62.056 178.2349 57.4148 62.9216 -56.7876 -177.6077 -98.7113 80.577 23.4544 -157.2573 145.8558 -34.8558 179.0555 -0.5152 -0.2426 -179.8134 -179.0977 0.6427 0.2007 179.9412 0.037 -179.7566 179.6055 -0.1881 0.0469 179.9931 -179.6921 0.2541 0.2129 -179.8097 -179.9942 -0.0168 -0.2546 179.768 179.7994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0452671456 PCM SMD-Coulomb. 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4.296017 2.483199 2.483874 0.000000 C13H21O3PS 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 0 0 267.17606099999983 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0.6198889 0.2278445 0.2013769 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= 554 554 554 554 554 MxSgAt= 39 MxSgA2= 39. 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= 538 RedAO= T EigKep= 1.86D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 555 555 555 555 555 MxSgAt= 39 MxSgA2= 39. 1 1.61485433e-01 4.74985067e-01 -1.98436885e+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 38 39 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003569945 0.001752017 -0.011202320 0.002272047 0.005276124 -0.002232673 -0.005219211 -0.005006609 0.006601679 0.005165191 0.003520414 0.005650718 -0.006675700 -0.008119813 0.005342196 0.008789513 0.009245922 -0.002069225 0.000393110 -0.009408892 -0.007928159 -0.008102525 0.000174535 -0.000428023 -0.002588594 0.004044539 0.000255890 0.004091946 -0.001958158 0.001112845 0.002588649 0.000843264 -0.003118965 -0.000688848 -0.003906015 0.002362880 -0.001307190 -0.001055234 -0.001300703 -0.001146724 -0.004725516 0.001950098 0.000634789 0.002059985 -0.004399613 -0.000757452 -0.001526942 0.004472749 0.000336728 0.004750179 -0.001178897 -0.000153906 0.003658908 0.003451285 -0.001463650 -0.002018931 -0.000048511 -0.000524695 0.001409789 0.001294573 0.000725742 -0.000923599 0.000889343 0.000639945 0.000644234 -0.001002800 -0.001290652 -0.001068408 -0.000389659 -0.000386947 -0.001526562 0.001299577 0.002020775 0.001111889 -0.000481026 0.001072568 0.002101180 -0.000593086 -0.001093187 -0.001777649 -0.001199521 -0.001653995 -0.000067044 0.001617553 -0.000310683 -0.001945389 -0.001130300 -0.000918459 0.002000052 0.000118791 0.000752065 0.000381590 0.001987572 0.000046111 -0.001395866 -0.001987205 -0.001279275 0.001098299 0.001004508 0.001685028 0.001430338 0.000651104 0.000491715 -0.001151749 -0.000289534 0.000277541 -0.000059259 -0.001123877 -0.000128562 -0.000387194 0.001447488 0.000165120 0.001456755 -0.000388992 -0.000028274 0.001068820 0.000982240 0.011202320 0.003154997 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1473.65866886451 -1473.65866914697 -0.000000282464 -1473.65866914629 0.000000000683 -1473.65866915018 -0.000000003890 -1473.65866915033 -0.000000000149 -1473.65866915035 -0.000000000021 -1473.65866915027 0.000000000084 -1473.65866915 7 1.469349035613e+03 -6.966577978497e+03 2.275815584297e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246094832 LenY= 4245785140 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) PT119688.800S 2022-12-14T19:59:05.000 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 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.083194 0.002579 0.030424 -0.088132 -0.278542 0.104882 -0.024545 -1.135186 -0.649436 -0.482849 -0.483760 -0.551173 1.588374 -0.498991 -0.815504 -0.252968 -0.171237 -0.163301 0.213930 0.211191 0.267801 0.252292 0.187665 0.168029 0.167695 0.167394 0.166332 0.166468 0.170614 0.164308 0.167400 0.168105 0.161760 0.169066 0.169305 0.159971 0.163014 0.162426 0.161403 -0.00000 -88.86103 -77.19479 -19.16046 -19.15897 -19.10426 -10.24085 -10.23873 -10.21222 -10.18937 -10.17649 -10.17599 -10.17582 -10.17537 -10.17504 -10.15896 -10.15826 -10.15730 -10.15519 -7.94781 -6.67613 -5.91131 -5.90796 -5.90188 -4.83862 -4.83781 -4.83665 -1.09050 -1.04060 -0.98703 -0.86692 -0.80770 -0.79672 -0.78707 -0.75048 -0.74525 -0.69413 -0.69245 -0.67229 -0.63156 -0.61083 -0.60498 -0.58853 -0.56102 -0.53622 -0.51684 -0.48975 -0.47269 -0.46708 -0.46095 -0.45798 -0.45126 -0.43951 -0.42604 -0.42429 -0.42193 -0.41428 -0.40804 -0.39851 -0.39214 -0.39026 -0.38801 -0.38551 -0.37510 -0.36807 -0.36221 -0.35428 -0.35123 -0.34332 -0.34314 -0.33547 -0.33299 -0.31942 -0.31081 -0.30687 -0.26751 -0.26036 -0.25039 -0.03237 -0.01952 -0.01070 0.00840 0.01322 0.01999 0.02259 0.02669 0.03359 0.03624 0.03711 0.04637 0.04857 0.04972 0.05125 0.05671 0.06008 0.06382 0.06626 0.07062 0.07230 0.07647 0.08000 0.08130 0.08548 0.09074 0.09501 0.09644 0.09944 0.10447 0.10825 0.11050 0.11249 0.11672 0.11949 0.12368 0.12768 0.12882 0.13215 0.13869 0.14026 0.14163 0.14685 0.15035 0.15282 0.15609 0.16130 0.16761 0.17070 0.17208 0.17342 0.17656 0.18118 0.18312 0.18632 0.18903 0.19011 0.19244 0.19588 0.20212 0.20418 0.20599 0.20963 0.21349 0.21695 0.22053 0.22401 0.22702 0.22827 0.23052 0.23443 0.23857 0.23997 0.24423 0.24683 0.25053 0.25190 0.25351 0.25588 0.25773 0.26451 0.26516 0.26675 0.26950 0.27385 0.27857 0.28032 0.28701 0.29249 0.29541 0.30218 0.30322 0.30917 0.31453 0.31663 0.32421 0.32764 0.33245 0.33541 0.34084 0.34527 0.34772 0.35251 0.35432 0.36461 0.37042 0.37237 0.38487 0.39181 0.39800 0.40189 0.40469 0.41271 0.41750 0.42645 0.43732 0.43985 0.44707 0.45814 0.46070 0.48050 0.49064 0.50064 0.50672 0.51224 0.52004 0.52590 0.53568 0.53696 0.54303 0.55016 0.55577 0.55785 0.56669 0.57149 0.57676 0.58138 0.58407 0.59284 0.60406 0.61046 0.62447 0.62980 0.63340 0.63568 0.64850 0.65353 0.65692 0.66453 0.67041 0.67244 0.67639 0.68072 0.68736 0.69387 0.69757 0.70046 0.70572 0.70725 0.71131 0.71722 0.72057 0.72658 0.73431 0.73819 0.74408 0.75281 0.75510 0.75718 0.76047 0.76263 0.77397 0.78122 0.78619 0.78793 0.79990 0.81375 0.82230 0.83645 0.84665 0.84816 0.85782 0.86311 0.87367 0.87874 0.88711 0.90679 0.91343 0.92667 0.93018 0.94132 0.95743 0.97416 0.97862 0.98448 1.00878 1.01247 1.02404 1.02793 1.03375 1.03882 1.05170 1.07024 1.07361 1.09307 1.10033 1.10088 1.11986 1.12418 1.13617 1.14670 1.15743 1.16901 1.17820 1.19349 1.19933 1.21111 1.21964 1.22256 1.25139 1.25526 1.27138 1.28974 1.30874 1.32363 1.34739 1.39400 1.41966 1.42893 1.43767 1.45451 1.46045 1.46515 1.47266 1.47849 1.48097 1.48857 1.49421 1.50284 1.51271 1.52720 1.53071 1.55120 1.55426 1.55743 1.56443 1.57002 1.57273 1.58595 1.59073 1.59391 1.60232 1.62153 1.62668 1.62867 1.63585 1.63886 1.64366 1.65848 1.66225 1.67294 1.67652 1.67831 1.69166 1.70031 1.71372 1.72074 1.72554 1.72905 1.75209 1.75843 1.77083 1.78126 1.78328 1.78633 1.79289 1.80081 1.80684 1.81544 1.83868 1.84309 1.85281 1.86551 1.87760 1.88554 1.89823 1.90568 1.92521 1.93485 1.93916 1.94865 1.95726 1.96230 1.96253 1.96628 1.97552 1.99194 2.00317 2.01769 2.02938 2.04904 2.06490 2.06538 2.08579 2.08953 2.09804 2.11103 2.12078 2.14406 2.17626 2.18860 2.19289 2.20173 2.23877 2.26461 2.27979 2.29723 2.32046 2.33140 2.35228 2.36118 2.36704 2.38476 2.38982 2.39398 2.42124 2.43498 2.45117 2.48187 2.48583 2.50288 2.51846 2.52233 2.53105 2.53341 2.54025 2.54879 2.55270 2.56737 2.58006 2.58959 2.60095 2.60454 2.61814 2.62198 2.64044 2.64481 2.67111 2.67325 2.68662 2.69421 2.70956 2.71041 2.71969 2.72700 2.74362 2.76036 2.77466 2.77614 2.78323 2.80415 2.80548 2.81594 2.82437 2.84769 2.84975 2.85842 2.86493 2.87302 2.87878 2.88673 2.89555 2.91924 2.92334 2.93307 2.94084 2.94646 2.95569 2.95918 2.96970 2.97025 2.99481 3.01649 3.02206 3.06098 3.07657 3.09230 3.10777 3.11415 3.16395 3.17288 3.18012 3.18323 3.25244 3.27945 3.36012 3.39442 3.41848 3.43099 3.47665 3.52339 3.55465 3.57737 3.63432 3.70014 3.78072 3.78677 3.79239 3.80213 3.81555 3.84759 3.86081 3.86142 3.86673 3.94155 3.95423 3.99566 4.03755 4.13425 4.15086 4.15766 4.16708 4.29259 4.30122 4.31159 4.84443 5.07043 5.08967 5.11436 5.13713 5.14900 5.19147 5.23778 5.47420 5.50390 7.32039 7.99602 13.98381 14.02809 14.09869 17.38585 17.48829 17.51682 23.64131 23.80504 23.81513 23.87307 23.96268 23.97075 23.97754 23.98154 23.98310 23.99969 24.07339 24.09745 24.19294 49.92117 49.93414 49.94261 163.43772 189.19345 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 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.104683 -0.030366 0.014115 -0.121284 -0.284575 0.115098 -0.036732 -1.034822 -0.634892 -0.474683 -0.508790 -0.538493 1.545846 -0.511879 -0.861472 -0.246364 -0.156116 -0.174141 0.217245 0.222819 0.268948 0.252605 0.187399 0.169847 0.169120 0.169961 0.166833 0.168265 0.172479 0.165392 0.169916 0.171311 0.164575 0.170201 0.172924 0.162729 0.164692 0.164383 0.163220 -0.00000 8.37564814e-02 4.02812548e-01 -2.17451317e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2129 1.0238 -5.5271 5.6251 -104.0022 -115.4076 -130.2392 -4.0724 -2.4388 3.0418 12.5475 1.1421 -13.6896 -4.0724 -2.4388 3.0418 80.9102 11.8654 -17.6987 6.3188 8.7137 -17.4703 -14.9337 11.1235 -13.9157 -6.5038 -5048.5005 -1607.3901 -890.1661 -240.6002 50.8373 8.5678 -5.6151 -12.4352 26.6311 -1199.5784 -1021.9844 -417.0896 42.9821 4.9623 6.9288 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1473.6586692 4.876E-9 2.222E-6 -1.0692101,1.762169,-0.6929589,-6.0520846,1.1170861,8.5438389 C01 [X(C13H21O3P1S1)] 1.1838495 1.2549589 -1.386131 -0.000003890 0.000001600 -0.000001945 0.000014218 -0.000004052 0.000002485 -0.000003779 0.000002887 -0.000003366 -0.000008311 0.000001096 0.000001449 -0.000001585 -0.000000298 0.000001585 0.000005404 -0.000001759 -0.000000809 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4101,-.1638,-1.6493;.2642,-1.2191,.0494;.7758,-.1961,1.1591;1.6251,-1.8806,-.4662;-.7615,-2.142,.624;1.8239,.8284,.9126;1.6492,-3.0045,-1.4392;-2.1556,.2605,-1.1195;1.2492,2.1535,1.367;3.066,.3945,1.6649;2.6193,-2.6052,-2.5311;2.047,-4.253,-.6782;-2.2299,1.3682,-.1095;-2.3736,1.0791,1.2515;-2.1413,2.7054,-.515;-2.4229,2.1077,2.1916;-2.1913,3.7339,.4231;-2.3297,3.4371,1.7806;2.0212,.8506,-.1617;.6418,-3.1147,-1.8478;-2.6172,-.658,-.7605;-2.6263,.5443,-2.0614;.3592,2.4091,.7909;.9847,2.1106,2.4266;1.9953,2.94,1.2263;3.8617,1.1272,1.5065;3.4132,-.5782,1.3114;2.8597,.332,2.7368;2.68,-3.4027,-3.2759;2.2907,-1.69,-3.0283;3.6162,-2.4428,-2.1125;2.0782,-5.1035,-1.3642;1.3263,-4.47,.1129;3.0377,-4.1277,-.2331;-2.4398,.0459,1.5738;-2.0287,2.937,-1.5693;-2.5306,1.8702,3.2441;-2.1216,4.7656,.0967;-2.3649,4.2371,2.5115; Gaussian 16 GINC-BELVIS12 APULGAR Optimization iprobenfos CONF18 water EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] 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 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4101,-.1638,-1.6493;.2642,-1.2191,.0494;.7758,-.1961,1.1591;1.6251,-1.8806,-.4662;-.7615,-2.142,.624;1.8239,.8284,.9126;1.6492,-3.0045,-1.4392;-2.1556,.2605,-1.1195;1.2492,2.1535,1.367;3.066,.3945,1.6649;2.6193,-2.6052,-2.5311;2.047,-4.253,-.6782;-2.2299,1.3682,-.1095;-2.3736,1.0791,1.2515;-2.1413,2.7054,-.515;-2.4229,2.1077,2.1917;-2.1913,3.7339,.4231;-2.3297,3.4371,1.7806;2.0212,.8506,-.1617;.6418,-3.1147,-1.8478;-2.6172,-.658,-.7605;-2.6263,.5443,-2.0614;.3592,2.4091,.7909;.9847,2.1106,2.4266;1.9953,2.94,1.2263;3.8617,1.1272,1.5065;3.4132,-.5782,1.3114;2.8597,.332,2.7368;2.68,-3.4027,-3.2759;2.2907,-1.69,-3.0283;3.6162,-2.4428,-2.1125;2.0782,-5.1035,-1.3642;1.3263,-4.47,.1129;3.0377,-4.1277,-.2331;-2.4398,.0459,1.5738;-2.0287,2.937,-1.5693;-2.5306,1.8702,3.2441;-2.1216,4.7656,.0967;-2.3649,4.2371,2.5115; Optimization iprobenfos CONF18 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 38 39 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/water/CONF18/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 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.1105 1.8728 1.5935 1.5986 1.4946 1.4863 1.4867 1.5141 1.5157 1.0925 1.5142 1.5153 1.0927 1.5008 1.0888 1.0905 1.0906 1.0929 1.0932 1.0932 1.0917 1.0933 1.0929 1.0922 1.0933 1.0932 1.0919 1.0933 1.3988 1.4001 1.3944 1.0843 1.393 1.0852 1.3945 1.0843 1.3965 1.0843 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A66 A67 A68 A69 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 100.5665 110.0017 102.6668 113.5083 102.5295 110.4278 116.919 123.6016 122.5263 106.6097 107.3527 107.7251 114.3676 110.236 110.2403 106.4368 107.3668 107.8245 114.2794 110.3401 110.2846 113.8092 107.2941 102.5272 112.318 111.5782 108.742 110.8729 110.3972 109.3897 108.8927 108.6832 108.5536 109.4309 110.7896 110.3861 108.5917 108.5255 109.0651 109.5476 110.8815 110.3217 108.5378 108.5845 108.9145 109.4793 110.7487 110.3596 108.5898 108.592 109.0219 120.4856 120.4524 119.0582 120.4745 119.4997 120.0244 120.52 119.4587 120.0208 120.1417 119.7551 120.1029 120.084 119.8333 120.0827 119.7208 120.1689 120.1103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 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 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 -83.4147 168.0169 40.8754 75.1294 -49.7679 -164.2185 -55.6023 53.0572 178.344 -71.4683 174.3846 53.4655 127.9422 -109.0814 9.6297 129.7211 -107.4967 11.327 -61.4314 59.3332 178.7237 -179.9072 -59.1426 60.2479 55.2207 175.9852 -64.6243 -179.9945 60.2994 -60.6196 -61.9408 178.3531 57.4341 62.9291 -56.7769 -177.696 179.7292 -60.4992 60.2483 61.4038 -178.8246 -58.0771 -63.5444 56.2272 176.9747 -179.8512 60.4396 -60.3805 -62.056 178.2349 57.4148 62.9216 -56.7876 -177.6077 -98.7113 80.577 23.4544 -157.2573 145.8558 -34.8558 179.0555 -0.5152 -0.2426 -179.8134 -179.0977 0.6427 0.2007 179.9412 0.037 -179.7566 179.6055 -0.1881 0.0469 179.9931 -179.6921 0.2541 0.2129 -179.8097 -179.9942 -0.0168 -0.2546 179.768 179.7994 -0.178 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00110 0.00254 0.00261 0.00293 0.00337 0.00345 0.00538 0.00737 0.00926 0.01614 0.01713 0.01743 0.01778 0.02083 0.02352 0.02473 0.02648 0.02859 0.02920 0.03587 0.03645 0.03909 0.04264 0.04305 0.04315 0.04378 0.04388 0.04421 0.04506 0.04524 0.05201 0.05870 0.05878 0.06469 0.06859 0.06958 0.08817 0.10420 0.10717 0.11167 0.11374 0.11646 0.11861 0.12129 0.12158 0.12188 0.12318 0.12420 0.12510 0.12533 0.12634 0.12768 0.12831 0.13314 0.13500 0.14272 0.14581 0.14690 0.14708 0.15334 0.15630 0.16286 0.18205 0.18635 0.18777 0.19114 0.19171 0.19289 0.19379 0.19403 0.20376 0.21359 0.24251 0.25270 0.26415 0.28634 0.29434 0.29467 0.31213 0.31826 0.31914 0.33407 0.33418 0.33534 0.33548 0.33583 0.33666 0.33745 0.33793 0.33897 0.33993 0.34135 0.34286 0.34330 0.34613 0.34618 0.34665 0.35334 0.35592 0.35619 0.35708 0.35813 0.36381 0.39427 0.40822 0.41302 0.45969 0.46047 0.50120 0.54054 0.56307 Angle between quadratic step and forces= 72.18 degrees. 1 2 0.00031359 0.00000005 0.00000003 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 R37 R38 R39 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 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.98823 3.53910 3.01137 3.02089 2.82446 2.80864 2.80950 2.86128 2.86419 2.06452 2.86141 2.86343 2.06490 2.83616 2.05750 2.06083 2.06099 2.06536 2.06578 2.06589 2.06293 2.06607 2.06532 2.06397 2.06604 2.06578 2.06346 2.06600 2.64339 2.64586 2.63509 2.04910 2.63247 2.05078 2.63527 2.04897 2.63896 2.04900 2.04881 1.75522 1.91989 1.79187 1.98109 1.78948 1.92733 2.04062 2.15725 2.13849 1.86069 1.87366 1.88016 1.99609 1.92398 1.92406 1.85767 1.87390 1.88189 1.99455 1.92580 1.92483 1.98635 1.87264 1.78944 1.96032 1.94741 1.89791 1.93510 1.92679 1.90921 1.90054 1.89688 1.89462 1.90993 1.93364 1.92660 1.89528 1.89413 1.90355 1.91197 1.93525 1.92548 1.89434 1.89516 1.90092 1.91077 1.93293 1.92614 1.89525 1.89529 1.90279 2.10287 2.10229 2.07796 2.10268 2.08566 2.09482 2.10347 2.08495 2.09476 2.09687 2.09012 2.09619 2.09586 2.09148 2.09584 2.08952 2.09734 2.09632 -1.45586 2.93245 0.71341 1.31125 -0.86861 -2.86615 -0.97044 0.92602 3.11269 -1.24736 3.04359 0.93315 2.23301 -1.90383 0.16807 2.26406 -1.87617 0.19769 -1.07218 1.03556 3.11932 -3.13997 -1.03223 1.05152 0.96378 3.07152 -1.12791 -3.14150 1.05242 -1.05801 -1.08107 3.11285 1.00241 1.09832 -0.99094 -3.10138 3.13687 -1.05591 1.05153 1.07170 -3.12108 -1.01364 -1.10906 0.98135 3.08879 -3.13900 1.05487 -1.05384 -1.08308 3.11079 1.00208 1.09819 -0.99113 -3.09984 -1.72284 1.40633 0.40936 -2.74466 2.54566 -0.60835 3.12511 -0.00899 -0.00423 -3.13834 -3.12584 0.01122 0.00350 3.14057 0.00065 -3.13734 3.13471 -0.00328 0.00082 3.14147 -3.13622 0.00443 0.00372 -3.13827 -3.14149 -0.00029 -0.00444 3.13754 3.13809 -0.00311 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00000 0.00001 -0.00001 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 0.00010 0.00007 0.00006 0.00002 0.00002 0.00002 -0.00017 -0.00014 -0.00012 0.00010 0.00012 0.00010 0.00049 0.00049 0.00053 -0.00021 -0.00021 -0.00022 0.00004 0.00004 0.00005 0.00001 0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 -0.00005 -0.00004 -0.00003 -0.00005 -0.00009 -0.00009 -0.00009 -0.00008 -0.00007 -0.00007 -0.00009 -0.00009 -0.00009 -0.00008 -0.00007 -0.00007 -0.00009 -0.00008 -0.00008 -0.00007 -0.00006 -0.00006 -0.00018 -0.00015 -0.00018 -0.00015 -0.00018 -0.00015 0.00004 0.00005 0.00001 0.00002 -0.00004 -0.00004 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 3.98826 3.53909 3.01136 3.02085 2.82446 2.80864 2.80951 2.86129 2.86419 2.06452 2.86140 2.86343 2.06490 2.83616 2.05750 2.06083 2.06099 2.06536 2.06578 2.06589 2.06292 2.06607 2.06532 2.06397 2.06604 2.06578 2.06346 2.06599 2.64339 2.64587 2.63509 2.04910 2.63246 2.05078 2.63526 2.04897 2.63897 2.04900 2.04880 1.75520 1.91986 1.79190 1.98107 1.78950 1.92732 2.04063 2.15726 2.13853 1.86065 1.87370 1.88015 1.99609 1.92397 1.92407 1.85767 1.87389 1.88189 1.99456 1.92581 1.92483 1.98635 1.87263 1.78944 1.96032 1.94740 1.89791 1.93508 1.92680 1.90922 1.90054 1.89688 1.89461 1.90991 1.93366 1.92660 1.89528 1.89413 1.90355 1.91196 1.93525 1.92547 1.89434 1.89516 1.90092 1.91078 1.93292 1.92615 1.89525 1.89529 1.90279 2.10287 2.10229 2.07796 2.10268 2.08566 2.09482 2.10347 2.08495 2.09476 2.09687 2.09012 2.09619 2.09586 2.09149 2.09584 2.08952 2.09735 2.09632 -1.45576 2.93252 0.71347 1.31128 -0.86860 -2.86613 -0.97061 0.92588 3.11257 -1.24725 3.04371 0.93325 2.23350 -1.90334 0.16860 2.26385 -1.87638 0.19747 -1.07214 1.03560 3.11936 -3.13996 -1.03222 1.05154 0.96378 3.07152 -1.12790 -3.14151 1.05241 -1.05804 -1.08111 3.11282 1.00237 1.09828 -0.99098 -3.10143 3.13677 -1.05600 1.05144 1.07162 -3.12115 -1.01371 -1.10915 0.98126 3.08871 -3.13908 1.05480 -1.05391 -1.08317 3.11071 1.00200 1.09812 -0.99119 -3.09990 -1.72302 1.40618 0.40918 -2.74481 2.54548 -0.60850 3.12515 -0.00894 -0.00422 -3.13831 -3.12589 0.01118 0.00349 3.14056 0.00065 -3.13735 3.13470 -0.00329 0.00083 3.14148 -3.13622 0.00443 0.00370 -3.13828 -3.14150 -0.00030 -0.00444 3.13755 3.13810 -0.00310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001382 0.000314 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.357946e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.1105 1.8728 1.5935 1.5986 1.4946 1.4863 1.4867 1.5141 1.5157 1.0925 1.5142 1.5153 1.0927 1.5008 1.0888 1.0905 1.0906 1.0929 1.0932 1.0932 1.0917 1.0933 1.0929 1.0922 1.0933 1.0932 1.0919 1.0933 1.3988 1.4001 1.3944 1.0843 1.393 1.0852 1.3945 1.0843 1.3965 1.0843 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 100.5665 110.0017 102.6668 113.5083 102.5295 110.4278 116.919 123.6016 122.5263 106.6097 107.3527 107.7251 114.3676 110.236 110.2403 106.4368 107.3668 107.8245 114.2794 110.3401 110.2846 113.8092 107.2941 102.5272 112.318 111.5782 108.742 110.8729 110.3972 109.3897 108.8927 108.6832 108.5536 109.4309 110.7896 110.3861 108.5917 108.5255 109.0651 109.5476 110.8815 110.3217 108.5378 108.5845 108.9145 109.4793 110.7487 110.3596 108.5898 108.592 109.0219 120.4856 120.4524 119.0582 120.4745 119.4997 120.0244 120.52 119.4587 120.0208 120.1417 119.7551 120.1029 120.084 119.8333 120.0827 119.7208 120.1689 120.1103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 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 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 -83.4147 168.0169 40.8754 75.1294 -49.7679 -164.2185 -55.6023 53.0572 178.344 -71.4683 174.3846 53.4655 127.9422 -109.0814 9.6297 129.7211 -107.4967 11.327 -61.4314 59.3332 178.7237 -179.9072 -59.1426 60.2479 55.2207 175.9852 -64.6243 -179.9945 60.2994 -60.6196 -61.9408 178.3531 57.4341 62.9291 -56.7769 -177.696 179.7292 -60.4992 60.2483 61.4038 -178.8246 -58.0771 -63.5444 56.2272 176.9747 -179.8512 60.4396 -60.3805 -62.056 178.2349 57.4148 62.9216 -56.7876 -177.6077 -98.7113 80.577 23.4544 -157.2573 145.8558 -34.8558 179.0555 -0.5152 -0.2426 -179.8134 -179.0977 0.6427 0.2007 179.9412 0.037 -179.7566 179.6055 -0.1881 0.0469 179.9931 -179.6921 0.2541 0.2129 -179.8097 -179.9942 -0.0168 -0.2546 179.768 179.7994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 556 A 538 A 538 844 556 77 77 1747.7875239053 39 39 39 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 -0.0453234454 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.110480 0.000000 3.048646 1.593548 0.000000 2.913627 1.598588 2.490013 0.000000 3.033897 1.494637 2.536916 2.636826 0.000000 3.540956 2.714745 1.486266 3.046149 3.948528 0.000000 3.514902 2.705852 3.924318 1.486726 3.288139 4.500221 0.000000 1.872809 3.067760 3.740766 4.393720 3.279499 4.504244 5.023821 0.000000 4.149862 3.752410 2.405850 4.446966 4.800663 1.514126 5.885492 4.621600 0.000000 4.835219 3.614356 2.418670 3.434209 4.708220 1.515664 4.816174 5.919158 2.546276 0.000000 3.989455 3.758564 4.776948 2.403562 4.647448 4.927572 1.514192 5.744987 6.302169 5.177254 0.000000 4.868462 3.593342 4.631344 2.418931 3.746938 5.329222 1.515263 6.182875 6.772138 5.303526 2.544729 0.000000 2.833600 3.597191 3.618064 5.053963 3.874972 4.215347 5.994601 1.500833 3.860216 5.669520 6.720606 7.086063 0.000000 3.716831 3.699311 3.399051 5.263092 3.656240 4.218649 6.332326 2.517806 3.780603 5.498137 7.267164 7.190029 1.398823 0.000000 3.537725 4.637529 4.441946 5.934574 5.167022 4.613469 6.915508 2.518511 3.916994 6.099927 7.411505 8.123236 1.400130 2.412381 0.000000 4.895303 4.783067 4.075029 6.273558 4.824761 4.616083 7.476613 3.800978 3.763891 5.774193 8.363031 8.287037 2.424790 1.394428 2.786148 0.000000 4.760198 5.540912 4.979028 6.846786 6.050714 4.980319 7.976434 3.800729 3.902091 6.350887 8.488466 9.108598 2.425273 2.787073 1.393042 2.413673 0.000000 5.330597 5.604057 4.819828 6.997591 5.909582 4.981089 8.227531 4.304833 3.824621 6.195558 8.921488 9.183582 2.804094 2.417026 2.416818 1.394524 1.396479 0.000000 3.025400 2.723095 2.095526 2.776492 4.161304 1.092495 4.078218 4.325632 2.151847 2.153253 4.232524 5.129715 4.282772 4.622113 4.570710 5.183514 5.138152 5.421519 0.000000 3.139144 2.708433 4.192548 2.097355 3.004204 4.956350 1.092699 4.443906 6.201478 5.525466 2.153367 2.153611 5.600436 6.023870 6.587547 7.279035 7.751642 8.057413 4.524336 0.000000 2.430063 3.045229 3.925600 4.424762 2.750047 4.973101 4.916167 1.088784 5.232589 6.268127 5.860684 5.889434 2.163105 2.669275 3.405669 4.049977 4.568475 4.827980 4.914141 4.223631 0.000000 2.362773 3.990033 4.742758 5.147741 4.231417 5.359982 5.591162 1.090544 5.418795 6.805188 6.136523 6.838634 2.155380 3.365299 2.701190 4.535854 4.066378 4.818400 5.030072 4.910706 1.771371 0.000000 3.628512 3.704407 2.663902 4.645874 4.690023 2.158424 5.995337 3.819725 1.090630 3.485634 6.425503 7.027811 2.932164 3.073996 2.836526 3.129371 2.897499 3.044091 2.469540 6.128263 4.546713 4.530579 0.000000 4.871493 4.154166 2.640357 4.970720 4.937976 2.154208 6.445911 5.085222 1.092940 2.803055 7.034874 7.159852 4.161360 3.704523 4.333514 3.415738 4.091021 3.628000 3.059637 6.759637 5.549477 5.969504 1.776491 0.000000 4.867082 4.656143 3.365568 5.122433 5.812865 2.141635 6.523878 5.469235 1.093164 2.796151 6.727291 7.440992 4.701839 4.748820 4.494349 4.598391 4.336280 4.388653 2.508542 6.924010 6.178011 6.156904 1.774348 1.774782 0.000000 5.465744 4.535441 3.375653 4.235639 5.730694 2.143551 5.535593 6.622338 2.810298 1.093221 5.637046 6.083775 6.306931 6.240764 6.527942 6.397481 6.678936 6.613986 2.499427 6.293911 7.092431 7.427260 3.797787 3.176615 2.616915 0.000000 4.853330 3.452398 2.669278 2.837768 4.510634 2.159512 4.069820 6.133826 3.485394 1.091655 4.416206 4.396402 6.136085 6.019756 6.705994 6.484560 7.127000 7.023097 2.479779 4.908623 6.376858 7.007915 4.303715 3.790929 3.794142 1.774209 0.000000 5.493200 4.045285 2.666627 4.083984 4.868051 2.155706 5.480502 6.326872 2.790611 1.093318 6.036160 5.774487 5.922750 5.491074 6.420089 5.599689 6.514517 6.122563 3.061619 6.149610 6.573249 7.291353 3.788577 2.602914 3.135319 1.774822 1.779542 0.000000 4.762923 4.654235 5.794554 3.365103 5.351832 6.014851 2.143517 6.438343 7.380721 6.243345 1.092918 2.805607 7.542825 8.131613 8.256881 9.289723 9.399144 9.871592 5.312523 2.505283 6.474623 6.723914 7.463397 8.111060 7.808234 6.692373 5.436721 7.080447 0.000000 3.394874 3.714906 4.696826 2.653937 4.781102 4.700036 2.159779 5.217010 5.930885 5.193485 1.092205 3.485837 6.189250 6.909423 6.728886 7.993013 7.837020 8.411906 3.839830 2.478338 5.504061 5.486678 5.926149 6.775381 6.294861 5.564967 4.618259 6.135810 1.773811 0.000000 4.649702 4.172191 4.880422 2.644002 5.171369 4.802509 2.153588 6.450393 6.231795 4.756235 1.093300 2.792191 7.260306 7.719998 7.886978 8.700810 8.849197 9.224055 4.146820 3.060804 6.623327 6.920571 6.525242 6.947066 6.538288 5.089427 3.903914 5.638036 1.775219 1.778307 0.000000 5.538427 4.514154 5.669699 3.376272 4.559291 6.358946 2.143771 6.837950 7.798135 6.354494 2.810005 1.093164 7.875054 8.055130 8.916504 9.214465 9.976151 10.112431 6.074636 2.500459 6.494137 7.383527 8.002444 8.222516 8.450790 7.088305 5.423935 6.853758 2.628609 3.803531 3.163104 0.000000 4.966223 3.420526 4.434299 2.670131 3.168501 5.381421 2.158859 6.001603 6.741560 5.394286 3.484176 1.091936 6.839540 6.765908 7.993969 7.851367 8.931583 8.869537 5.372781 2.479772 5.553819 6.744856 6.979709 6.983836 7.522933 6.300704 4.575691 5.682895 3.801975 4.304068 3.782250 1.774370 0.000000 5.441078 4.028851 4.744591 2.664422 4.371638 5.229570 2.154990 6.856516 6.723958 4.904393 2.788086 1.093278 7.613584 7.654837 8.578566 8.635853 9.464540 9.491537 5.081504 3.061604 6.655409 7.566424 7.138082 7.085536 7.291644 5.596325 3.889052 5.361031 3.148321 3.783293 2.589529 1.775484 1.779259 0.000000 3.814751 3.352001 3.251286 4.939323 2.916474 4.385103 5.924780 2.716781 4.253726 5.517649 7.033752 6.609344 2.150881 1.084337 3.394922 2.152525 3.871403 3.399288 4.853928 5.585144 2.444621 3.673980 3.745989 4.088778 5.307286 6.394035 5.892050 5.433185 7.850178 6.824250 7.513868 7.453903 6.058931 7.119452 0.000000 3.498745 5.015091 5.012558 6.146250 5.675608 5.044651 6.988949 2.717017 4.470004 6.548370 7.296980 8.312726 2.152351 3.395267 1.085228 3.871372 2.151977 3.400354 4.768226 6.620671 3.731511 2.514813 3.398716 5.072566 4.899810 6.887186 7.090091 7.016048 8.079421 6.495770 7.816819 9.031017 8.303538 8.795656 4.290332 0.000000 5.707777 5.249835 4.421478 6.716015 5.108098 5.048085 7.947718 4.666108 4.229769 5.999503 8.938887 8.592575 3.404278 2.149603 3.870406 1.084268 3.398005 2.153386 5.775645 7.800103 4.736681 5.469471 3.828760 3.617143 5.069499 6.665843 6.712611 5.628412 9.872401 8.675382 9.223797 9.545167 8.054682 8.892207 2.475116 4.955627 0.000000 5.502364 6.442868 5.843111 7.650212 7.059903 5.633281 8.772185 4.666464 4.449651 6.962565 9.149316 9.965518 3.405365 3.871349 2.149202 3.397571 1.084283 2.154945 5.705808 8.574199 5.513166 4.767696 3.491297 4.703884 4.643031 7.143218 7.788803 7.172156 10.057368 8.420669 9.474350 10.824575 9.858131 10.286711 4.955679 2.475408 4.296073 0.000000 6.364033 6.537894 5.598800 7.887505 6.842989 5.632208 9.173925 5.388986 4.325889 6.706519 9.853277 10.085642 3.888272 3.400103 3.399432 2.154013 2.155152 1.084181 6.152402 9.060545 5.893335 5.883546 3.704401 3.968517 4.727111 7.032242 7.616693 6.526630 10.831043 9.353796 10.088395 11.045774 9.756580 10.329078 4.295493 4.296017 2.483199 2.483874 0.000000 C13H21O3PS 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 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3142,-1.3869,-1.0092;1.0394,-.1844,.5663;.225,1.184,.6268;2.4666,.2853,.0204;1.0144,-.8656,1.8964;.0921,2.1138,-.5251;3.6241,-.6411,-.0913;-1.1506,-2.2013,-.1734;-1.3879,2.3847,-.6941;.9211,3.3433,-.2116;4.1685,-.4792,-1.495;4.6049,-.2734,1.0036;-2.3342,-1.2939,-.0059;-2.5718,-.6556,1.2159;-3.2081,-1.0627,-1.0751;-3.6605,.2028,1.3654;-4.2965,-.2061,-.9268;-4.5241,.4316,.2946;.4869,1.607,-1.4088;3.254,-1.6583,.0576;-.7996,-2.6025,.776;-1.3737,-3.032,-.8438;-1.9287,1.4639,-.9157;-1.8006,2.8271,.2161;-1.5366,3.0855,-1.5198;.8472,4.0527,-1.0401;1.971,3.0779,-.0734;.5532,3.8295,.6959;5.0297,-1.1381,-1.6314;3.4116,-.7386,-2.2384;4.4894,.5526,-1.6611;5.4742,-.9342,.9513;4.1443,-.3812,1.9877;4.9437,.7587,.8799;-1.8979,-.8271,2.0479;-3.0294,-1.5538,-2.0262;-3.8314,.6946,2.3165;-4.9661,-.035,-1.7622;-5.3689,1.1013,.4095; 0.6198889 0.2278445 0.2013769 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= 538 RedAO= T EigKep= 1.86D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 555 555 555 555 555 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.65866915029 -1473.65866915 1 1.469349034660e+03 -6.966577971708e+03 2.275815578460e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246094832 LenY= 4245785140 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12050 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.55D-14 1.00D-09 XBig12= 1.96D+02 6.35D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.55D-14 1.00D-09 XBig12= 3.10D+01 8.60D-01. 117 vectors produced by pass 2 Test12= 3.55D-14 1.00D-09 XBig12= 2.16D-01 3.99D-02. 117 vectors produced by pass 3 Test12= 3.55D-14 1.00D-09 XBig12= 7.43D-04 3.90D-03. 117 vectors produced by pass 4 Test12= 3.55D-14 1.00D-09 XBig12= 1.68D-06 1.07D-04. 90 vectors produced by pass 5 Test12= 3.55D-14 1.00D-09 XBig12= 2.80D-09 4.40D-06. 26 vectors produced by pass 6 Test12= 3.55D-14 1.00D-09 XBig12= 3.85D-12 2.04D-07. 3 vectors produced by pass 7 Test12= 3.55D-14 1.00D-09 XBig12= 4.90D-15 7.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 704 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.345 -23.482 271.615 8.600 13.697 291.354 313.180 -25.765 278.804 7.647 18.329 313.425 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT67924S 2022-12-14T20:46:33.000 -88.86103 -77.19479 -19.16046 -19.15897 -19.10426 -10.24085 -10.23872 -10.21222 -10.18937 -10.17649 -10.17599 -10.17582 -10.17537 -10.17504 -10.15896 -10.15826 -10.15730 -10.15519 -7.94781 -6.67613 -5.91131 -5.90796 -5.90188 -4.83862 -4.83781 -4.83665 -1.09050 -1.04060 -0.98703 -0.86692 -0.80770 -0.79672 -0.78707 -0.75048 -0.74525 -0.69413 -0.69245 -0.67229 -0.63156 -0.61083 -0.60498 -0.58853 -0.56102 -0.53622 -0.51684 -0.48975 -0.47269 -0.46708 -0.46095 -0.45798 -0.45126 -0.43951 -0.42604 -0.42429 -0.42193 -0.41428 -0.40804 -0.39851 -0.39214 -0.39026 -0.38801 -0.38551 -0.37510 -0.36807 -0.36221 -0.35428 -0.35123 -0.34332 -0.34314 -0.33547 -0.33299 -0.31942 -0.31081 -0.30687 -0.26751 -0.26036 -0.25039 -0.03237 -0.01952 -0.01070 0.00840 0.01322 0.01999 0.02259 0.02669 0.03359 0.03624 0.03711 0.04637 0.04857 0.04972 0.05125 0.05671 0.06008 0.06382 0.06626 0.07062 0.07230 0.07647 0.08000 0.08130 0.08548 0.09074 0.09501 0.09644 0.09944 0.10447 0.10825 0.11050 0.11249 0.11672 0.11949 0.12368 0.12768 0.12882 0.13215 0.13869 0.14026 0.14163 0.14685 0.15035 0.15282 0.15609 0.16130 0.16761 0.17070 0.17208 0.17342 0.17656 0.18118 0.18312 0.18632 0.18903 0.19011 0.19244 0.19588 0.20212 0.20418 0.20599 0.20963 0.21349 0.21695 0.22053 0.22401 0.22702 0.22827 0.23052 0.23443 0.23857 0.23997 0.24423 0.24683 0.25053 0.25190 0.25351 0.25588 0.25773 0.26451 0.26516 0.26675 0.26950 0.27385 0.27857 0.28032 0.28701 0.29249 0.29541 0.30218 0.30322 0.30917 0.31453 0.31663 0.32421 0.32764 0.33245 0.33541 0.34084 0.34527 0.34772 0.35251 0.35432 0.36461 0.37042 0.37237 0.38487 0.39181 0.39800 0.40189 0.40469 0.41271 0.41750 0.42645 0.43732 0.43985 0.44707 0.45814 0.46070 0.48050 0.49064 0.50064 0.50672 0.51224 0.52004 0.52590 0.53568 0.53696 0.54303 0.55016 0.55577 0.55785 0.56669 0.57149 0.57676 0.58138 0.58407 0.59284 0.60406 0.61046 0.62447 0.62980 0.63340 0.63568 0.64850 0.65353 0.65692 0.66453 0.67041 0.67244 0.67639 0.68072 0.68736 0.69387 0.69757 0.70046 0.70572 0.70725 0.71131 0.71722 0.72057 0.72658 0.73431 0.73819 0.74408 0.75281 0.75510 0.75718 0.76047 0.76263 0.77397 0.78122 0.78619 0.78793 0.79990 0.81375 0.82230 0.83645 0.84665 0.84816 0.85782 0.86311 0.87367 0.87874 0.88711 0.90679 0.91343 0.92667 0.93018 0.94132 0.95743 0.97416 0.97862 0.98448 1.00878 1.01247 1.02404 1.02793 1.03375 1.03882 1.05170 1.07024 1.07361 1.09307 1.10033 1.10088 1.11986 1.12418 1.13617 1.14670 1.15743 1.16901 1.17820 1.19349 1.19933 1.21111 1.21964 1.22256 1.25139 1.25526 1.27138 1.28974 1.30874 1.32363 1.34739 1.39400 1.41966 1.42893 1.43767 1.45451 1.46045 1.46515 1.47266 1.47849 1.48097 1.48857 1.49421 1.50284 1.51271 1.52720 1.53071 1.55120 1.55426 1.55743 1.56443 1.57002 1.57273 1.58595 1.59073 1.59391 1.60232 1.62153 1.62668 1.62867 1.63585 1.63886 1.64366 1.65848 1.66225 1.67294 1.67652 1.67831 1.69166 1.70031 1.71372 1.72074 1.72554 1.72905 1.75209 1.75843 1.77083 1.78126 1.78328 1.78633 1.79289 1.80081 1.80684 1.81544 1.83868 1.84309 1.85281 1.86551 1.87760 1.88554 1.89823 1.90568 1.92521 1.93485 1.93916 1.94865 1.95726 1.96230 1.96253 1.96628 1.97552 1.99194 2.00317 2.01769 2.02938 2.04904 2.06490 2.06538 2.08579 2.08953 2.09804 2.11103 2.12078 2.14406 2.17626 2.18860 2.19289 2.20173 2.23877 2.26461 2.27979 2.29723 2.32046 2.33140 2.35228 2.36118 2.36704 2.38476 2.38982 2.39398 2.42124 2.43498 2.45117 2.48187 2.48583 2.50288 2.51846 2.52233 2.53105 2.53341 2.54025 2.54879 2.55270 2.56737 2.58006 2.58959 2.60095 2.60454 2.61814 2.62198 2.64044 2.64481 2.67111 2.67325 2.68662 2.69421 2.70956 2.71041 2.71969 2.72700 2.74362 2.76036 2.77466 2.77614 2.78323 2.80415 2.80548 2.81594 2.82437 2.84769 2.84975 2.85842 2.86493 2.87302 2.87878 2.88673 2.89555 2.91924 2.92334 2.93307 2.94084 2.94646 2.95569 2.95918 2.96970 2.97025 2.99481 3.01649 3.02206 3.06098 3.07657 3.09230 3.10777 3.11415 3.16395 3.17288 3.18012 3.18323 3.25244 3.27945 3.36012 3.39442 3.41848 3.43099 3.47665 3.52339 3.55465 3.57737 3.63432 3.70014 3.78072 3.78677 3.79239 3.80213 3.81555 3.84759 3.86081 3.86142 3.86673 3.94155 3.95423 3.99566 4.03755 4.13425 4.15086 4.15766 4.16708 4.29259 4.30122 4.31159 4.84443 5.07043 5.08967 5.11436 5.13713 5.14900 5.19147 5.23778 5.47420 5.50390 7.32039 7.99602 13.98381 14.02809 14.09869 17.38585 17.48829 17.51682 23.64131 23.80504 23.81513 23.87307 23.96268 23.97075 23.97754 23.98154 23.98310 23.99969 24.07339 24.09745 24.19294 49.92117 49.93414 49.94261 163.43772 189.19345 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 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.104683 -0.030366 0.014115 -0.121284 -0.284575 0.115098 -0.036732 -1.034822 -0.634892 -0.474683 -0.508790 -0.538493 1.545846 -0.511879 -0.861472 -0.246364 -0.156116 -0.174141 0.217245 0.222819 0.268948 0.252605 0.187399 0.169847 0.169120 0.169961 0.166833 0.168265 0.172479 0.165392 0.169916 0.171311 0.164575 0.170201 0.172924 0.162729 0.164692 0.164383 0.163220 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S P O O O C C C C C C C C C C C C C 0.104683 -0.030366 0.014115 -0.121284 -0.284575 0.332344 0.186087 -0.513269 -0.108526 0.030377 -0.001003 -0.032405 1.545846 -0.338955 -0.698743 -0.081672 0.008267 -0.010921 0.00000 8.37561138e-02 4.02812439e-01 -2.17451316e+00 3.21344800e+02 -2.34815299e+01 2.71615188e+02 8.60004666e+00 1.36974567e+01 2.91354480e+02 -10.3082 -0.0016 -0.0006 0.0016 2.5516 6.9815 20.7150 33.9283 35.7979 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 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6205 33.8190 35.2577 47.3959 50.3837 71.0026 80.1104 84.7455 128.8765 135.3528 154.0102 201.4068 230.3365 236.6606 237.8999 263.0958 267.3079 288.3088 307.4214 321.6130 353.3741 372.8715 389.7468 398.8362 413.6955 438.3451 448.9944 473.9669 479.9337 502.5966 528.2364 569.4337 632.4043 642.9652 709.9436 726.6045 756.5175 779.0522 819.9886 860.6712 890.0585 892.5553 902.0909 934.3409 940.7783 946.2702 947.4967 955.3483 957.7184 963.7023 995.8055 1011.6876 1014.6132 1047.9372 1099.8401 1107.8583 1116.2181 1161.2886 1162.5795 1176.8409 1179.3109 1182.2253 1197.4943 1199.8897 1200.3787 1227.1404 1279.6838 1337.6540 1357.5795 1361.6056 1362.5030 1384.0437 1391.6036 1404.6656 1404.9006 1411.0337 1412.8943 1462.9023 1465.9638 1466.1864 1468.0623 1469.7860 1473.3831 1474.3734 1478.6569 1487.1931 1488.9420 1521.1390 1619.1267 1638.0001 3031.4417 3033.0445 3035.5307 3038.4652 3064.6003 3066.9623 3084.4405 3100.8427 3101.9157 3108.2890 3108.6881 3109.7126 3112.2812 3114.4734 3127.5826 3143.7340 3162.8525 3168.2118 3176.2797 3183.5466 3192.8161 3.1330 3.3711 2.8656 4.9196 4.1130 3.8513 3.8982 4.4163 6.0201 5.3197 4.6566 4.2429 1.2751 1.1715 1.8744 1.2933 1.3373 3.7973 2.8576 3.0007 2.3717 3.8703 3.4779 3.4150 2.8630 3.8968 3.3163 3.4431 4.0435 3.6957 10.0775 5.1882 6.2337 4.5970 1.7102 3.9242 3.7731 2.0714 4.4474 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Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 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oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/water/CONF18/ #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 iprobenfos CONF18 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 38 39 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 556 A 538 A 538 844 556 77 77 1747.7875239053 39 39 39 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 -0.0453234454 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.110480 0.000000 3.048646 1.593548 0.000000 2.913627 1.598588 2.490013 0.000000 3.033897 1.494637 2.536916 2.636826 0.000000 3.540956 2.714745 1.486266 3.046149 3.948528 0.000000 3.514902 2.705852 3.924318 1.486726 3.288139 4.500221 0.000000 1.872809 3.067760 3.740766 4.393720 3.279499 4.504244 5.023821 0.000000 4.149862 3.752410 2.405850 4.446966 4.800663 1.514126 5.885492 4.621600 0.000000 4.835219 3.614356 2.418670 3.434209 4.708220 1.515664 4.816174 5.919158 2.546276 0.000000 3.989455 3.758564 4.776948 2.403562 4.647448 4.927572 1.514192 5.744987 6.302169 5.177254 0.000000 4.868462 3.593342 4.631344 2.418931 3.746938 5.329222 1.515263 6.182875 6.772138 5.303526 2.544729 0.000000 2.833600 3.597191 3.618064 5.053963 3.874972 4.215347 5.994601 1.500833 3.860216 5.669520 6.720606 7.086063 0.000000 3.716831 3.699311 3.399051 5.263092 3.656240 4.218649 6.332326 2.517806 3.780603 5.498137 7.267164 7.190029 1.398823 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10.831043 9.353796 10.088395 11.045774 9.756580 10.329078 4.295493 4.296017 2.483199 2.483874 0.000000 C13H21O3PS 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 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3142,-1.3869,-1.0092;1.0394,-.1844,.5663;.225,1.184,.6268;2.4666,.2853,.0204;1.0144,-.8656,1.8964;.0921,2.1138,-.5251;3.6241,-.6411,-.0913;-1.1506,-2.2013,-.1734;-1.3879,2.3847,-.6941;.9211,3.3433,-.2116;4.1685,-.4792,-1.495;4.6049,-.2734,1.0036;-2.3342,-1.2939,-.0059;-2.5718,-.6556,1.2159;-3.2081,-1.0627,-1.0751;-3.6605,.2028,1.3654;-4.2965,-.2061,-.9268;-4.5241,.4316,.2946;.4869,1.607,-1.4088;3.254,-1.6583,.0576;-.7996,-2.6025,.776;-1.3737,-3.032,-.8438;-1.9287,1.4639,-.9157;-1.8006,2.8271,.2161;-1.5366,3.0855,-1.5198;.8472,4.0527,-1.0401;1.971,3.0779,-.0734;.5532,3.8295,.6959;5.0297,-1.1381,-1.6314;3.4116,-.7386,-2.2384;4.4894,.5526,-1.6611;5.4742,-.9342,.9513;4.1443,-.3812,1.9877;4.9437,.7587,.8799;-1.8979,-.8271,2.0479;-3.0294,-1.5538,-2.0262;-3.8314,.6946,2.3165;-4.9661,-.035,-1.7622;-5.3689,1.1013,.4095; 0.6198889 0.2278445 0.2013769 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= 538 RedAO= T EigKep= 1.86D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 555 555 555 555 555 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.65866915032 -1473.65866915 1 1.469349035645e+03 -6.966577970877e+03 2.275815576645e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246094832 LenY= 4245785140 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. PT934.100S 2022-12-14T20:47:17.000 -88.86103 -77.19479 -19.16046 -19.15897 -19.10426 -10.24085 -10.23873 -10.21222 -10.18937 -10.17649 -10.17599 -10.17582 -10.17537 -10.17504 -10.15896 -10.15826 -10.15730 -10.15519 -7.94781 -6.67613 -5.91131 -5.90796 -5.90188 -4.83862 -4.83781 -4.83665 -1.09050 -1.04060 -0.98703 -0.86692 -0.80770 -0.79672 -0.78707 -0.75048 -0.74525 -0.69413 -0.69245 -0.67229 -0.63156 -0.61083 -0.60498 -0.58853 -0.56102 -0.53622 -0.51684 -0.48975 -0.47269 -0.46708 -0.46095 -0.45798 -0.45126 -0.43951 -0.42604 -0.42429 -0.42193 -0.41428 -0.40804 -0.39851 -0.39214 -0.39026 -0.38801 -0.38551 -0.37510 -0.36807 -0.36221 -0.35428 -0.35123 -0.34332 -0.34314 -0.33547 -0.33299 -0.31942 -0.31081 -0.30687 -0.26751 -0.26036 -0.25039 -0.03237 -0.01952 -0.01070 0.00840 0.01322 0.01999 0.02259 0.02669 0.03359 0.03624 0.03711 0.04637 0.04857 0.04972 0.05125 0.05671 0.06008 0.06382 0.06626 0.07062 0.07230 0.07647 0.08000 0.08130 0.08548 0.09074 0.09501 0.09644 0.09944 0.10447 0.10825 0.11050 0.11249 0.11672 0.11949 0.12368 0.12768 0.12882 0.13215 0.13869 0.14026 0.14163 0.14685 0.15035 0.15282 0.15609 0.16130 0.16761 0.17070 0.17208 0.17342 0.17656 0.18118 0.18312 0.18632 0.18903 0.19011 0.19244 0.19588 0.20212 0.20418 0.20599 0.20963 0.21349 0.21695 0.22053 0.22401 0.22702 0.22827 0.23052 0.23443 0.23857 0.23997 0.24423 0.24683 0.25053 0.25190 0.25351 0.25588 0.25773 0.26451 0.26516 0.26675 0.26950 0.27385 0.27857 0.28032 0.28701 0.29249 0.29541 0.30218 0.30322 0.30917 0.31453 0.31663 0.32421 0.32764 0.33245 0.33541 0.34084 0.34527 0.34772 0.35251 0.35432 0.36461 0.37042 0.37237 0.38487 0.39181 0.39800 0.40189 0.40469 0.41271 0.41750 0.42645 0.43732 0.43985 0.44707 0.45814 0.46070 0.48050 0.49064 0.50064 0.50672 0.51224 0.52004 0.52590 0.53568 0.53696 0.54303 0.55016 0.55577 0.55785 0.56669 0.57149 0.57676 0.58138 0.58407 0.59284 0.60406 0.61046 0.62447 0.62980 0.63340 0.63568 0.64850 0.65353 0.65692 0.66453 0.67041 0.67244 0.67639 0.68072 0.68736 0.69387 0.69757 0.70046 0.70572 0.70725 0.71131 0.71722 0.72057 0.72658 0.73431 0.73819 0.74408 0.75281 0.75510 0.75718 0.76047 0.76263 0.77397 0.78122 0.78619 0.78793 0.79990 0.81375 0.82230 0.83645 0.84665 0.84816 0.85782 0.86311 0.87367 0.87874 0.88711 0.90679 0.91343 0.92667 0.93018 0.94132 0.95743 0.97416 0.97862 0.98448 1.00878 1.01247 1.02404 1.02793 1.03375 1.03882 1.05170 1.07024 1.07361 1.09307 1.10033 1.10088 1.11986 1.12418 1.13617 1.14670 1.15743 1.16901 1.17820 1.19349 1.19933 1.21111 1.21964 1.22256 1.25139 1.25526 1.27138 1.28974 1.30874 1.32363 1.34739 1.39400 1.41966 1.42893 1.43767 1.45451 1.46045 1.46515 1.47266 1.47849 1.48097 1.48857 1.49421 1.50284 1.51271 1.52720 1.53071 1.55120 1.55426 1.55743 1.56443 1.57002 1.57273 1.58595 1.59073 1.59391 1.60232 1.62153 1.62668 1.62867 1.63585 1.63886 1.64366 1.65848 1.66225 1.67294 1.67652 1.67831 1.69166 1.70031 1.71372 1.72074 1.72554 1.72905 1.75209 1.75843 1.77083 1.78126 1.78328 1.78633 1.79289 1.80081 1.80684 1.81544 1.83868 1.84309 1.85281 1.86551 1.87760 1.88554 1.89823 1.90568 1.92521 1.93485 1.93916 1.94865 1.95726 1.96230 1.96253 1.96628 1.97552 1.99194 2.00317 2.01769 2.02938 2.04904 2.06490 2.06538 2.08579 2.08953 2.09804 2.11103 2.12078 2.14406 2.17626 2.18860 2.19289 2.20173 2.23877 2.26461 2.27979 2.29723 2.32046 2.33140 2.35228 2.36118 2.36704 2.38476 2.38982 2.39398 2.42124 2.43498 2.45117 2.48187 2.48583 2.50288 2.51846 2.52233 2.53105 2.53341 2.54025 2.54879 2.55270 2.56737 2.58006 2.58959 2.60095 2.60454 2.61814 2.62198 2.64044 2.64481 2.67111 2.67325 2.68662 2.69421 2.70956 2.71041 2.71969 2.72700 2.74362 2.76036 2.77466 2.77614 2.78323 2.80415 2.80548 2.81594 2.82437 2.84769 2.84975 2.85842 2.86493 2.87302 2.87878 2.88673 2.89555 2.91924 2.92334 2.93307 2.94084 2.94646 2.95569 2.95918 2.96970 2.97025 2.99481 3.01649 3.02206 3.06098 3.07657 3.09230 3.10777 3.11415 3.16395 3.17288 3.18012 3.18323 3.25244 3.27945 3.36012 3.39442 3.41848 3.43099 3.47665 3.52339 3.55465 3.57737 3.63432 3.70014 3.78072 3.78677 3.79239 3.80213 3.81555 3.84759 3.86081 3.86142 3.86673 3.94155 3.95423 3.99566 4.03755 4.13425 4.15086 4.15766 4.16708 4.29259 4.30122 4.31159 4.84443 5.07043 5.08967 5.11436 5.13713 5.14900 5.19147 5.23778 5.47420 5.50390 7.32039 7.99602 13.98381 14.02809 14.09869 17.38585 17.48829 17.51682 23.64131 23.80504 23.81513 23.87307 23.96268 23.97075 23.97754 23.98154 23.98310 23.99969 24.07339 24.09745 24.19294 49.92117 49.93414 49.94261 163.43772 189.19345 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 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.104683 -0.030366 0.014114 -0.121284 -0.284575 0.115098 -0.036732 -1.034822 -0.634892 -0.474683 -0.508790 -0.538493 1.545846 -0.511879 -0.861472 -0.246364 -0.156116 -0.174141 0.217245 0.222819 0.268948 0.252605 0.187399 0.169847 0.169120 0.169961 0.166833 0.168265 0.172479 0.165392 0.169916 0.171311 0.164575 0.170201 0.172924 0.162729 0.164692 0.164383 0.163220 -0.00000 0.2129 1.0238 -5.5271 5.6251 -104.0022 -115.4076 -130.2392 -4.0724 -2.4388 3.0418 12.5475 1.1421 -13.6896 -4.0724 -2.4388 3.0418 80.9102 11.8654 -17.6987 6.3188 8.7137 -17.4703 -14.9337 11.1235 -13.9158 -6.5038 -5048.5005 -1607.3900 -890.1661 -240.6002 50.8373 8.5678 -5.6151 -12.4352 26.6311 -1199.5784 -1021.9844 -417.0896 42.9821 4.9623 6.9288 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 APULGAR 2022-12-14T00:00:00.000 0 Wavefunction iprobenfos CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.6586692 RMSD=3.273e-09 Dipole=1.1838496,1.2549587,-1.3861311 Quadrupole=-1.06921,1.7621692,-0.6929592,-6.0520841,1.1170857,8.5438389 PG=C01 [X(C13H21O3P1S1)] 0 -0.4101218349 -0.1637753012 -1.6492906491 0 0.264222013 -1.21910136 0.0494364631 0 0.7757834845 -0.1961447502 1.159057987 0 1.625124381 -1.8805581621 -0.466222536 0 -0.7615044448 -2.1420022518 0.6239626203 0 1.8238965024 0.8283989297 0.9125687055 0 1.6492107356 -3.0044665493 -1.439158311 0 -2.1556072206 0.2604913048 -1.1194864977 0 1.2492465929 2.1534708829 1.3670349258 0 3.0660294895 0.3944716385 1.6649321892 0 2.6193350177 -2.6052164958 -2.5310533263 0 2.0470048755 -4.2529632505 -0.6782133579 0 -2.2298851668 1.3681650794 -0.1095154869 0 -2.3736350263 1.0790652423 1.2515362165 0 -2.1413344982 2.7053520747 -0.5150454529 0 -2.4229187755 2.10774817 2.191649704 0 -2.1913207321 3.733916388 0.4231038265 0 -2.3297283886 3.4370616219 1.7806284852 0 2.0211806009 0.8506200892 -0.1617362605 0 0.6418227179 -3.1147459984 -1.8478143476 0 -2.6171807436 -0.6579622949 -0.7605400164 0 -2.6263072626 0.5443178037 -2.0613833593 0 0.3591827146 2.4090970845 0.7909132366 0 0.9847267994 2.1106114938 2.426615328 0 1.9953060781 2.9399820627 1.2263130441 0 3.8617328324 1.1271967559 1.5064982979 0 3.4131782998 -0.5782453457 1.3113514956 0 2.8597036404 0.3320114358 2.7367871653 0 2.6799949314 -3.4027301126 -3.2758772293 0 2.2906716559 -1.6899763913 -3.0282743006 0 3.6162013258 -2.4427845374 -2.112508944 0 2.0781594688 -5.1035465452 -1.3641760688 0 1.326272794 -4.4699515456 0.112852318 0 3.0376798813 -4.1276643889 -0.2331061932 0 -2.4398423938 0.0458564152 1.5738463909 0 -2.0287331565 2.9370160053 -1.5692620031 0 -2.5306221197 1.8702116881 3.2440816049 0 -2.1216121882 4.7655547089 0.0967104244 0 -2.3649001642 4.2370927898 2.5114919856 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] 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 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4101,-.1638,-1.6493;.2642,-1.2191,.0494;.7758,-.1961,1.1591;1.6251,-1.8806,-.4662;-.7615,-2.142,.624;1.8239,.8284,.9126;1.6492,-3.0045,-1.4392;-2.1556,.2605,-1.1195;1.2492,2.1535,1.367;3.066,.3945,1.6649;2.6193,-2.6052,-2.5311;2.047,-4.253,-.6782;-2.2299,1.3682,-.1095;-2.3736,1.0791,1.2515;-2.1413,2.7054,-.515;-2.4229,2.1077,2.1917;-2.1913,3.7339,.4231;-2.3297,3.4371,1.7806;2.0212,.8506,-.1617;.6418,-3.1147,-1.8478;-2.6172,-.658,-.7605;-2.6263,.5443,-2.0614;.3592,2.4091,.7909;.9847,2.1106,2.4266;1.9953,2.94,1.2263;3.8617,1.1272,1.5065;3.4132,-.5782,1.3114;2.8597,.332,2.7368;2.68,-3.4027,-3.2759;2.2907,-1.69,-3.0283;3.6162,-2.4428,-2.1125;2.0782,-5.1035,-1.3642;1.3263,-4.47,.1129;3.0377,-4.1277,-.2331;-2.4398,.0459,1.5738;-2.0287,2.937,-1.5693;-2.5306,1.8702,3.2441;-2.1216,4.7656,.0967;-2.3649,4.2371,2.5115; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/water/CONF18/ #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 iprobenfos CONF18 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 38 39 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 556 A 538 A 538 844 556 77 77 1747.7875239053 39 39 39 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 -0.0453234454 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.110480 0.000000 3.048646 1.593548 0.000000 2.913627 1.598588 2.490013 0.000000 3.033897 1.494637 2.536916 2.636826 0.000000 3.540956 2.714745 1.486266 3.046149 3.948528 0.000000 3.514902 2.705852 3.924318 1.486726 3.288139 4.500221 0.000000 1.872809 3.067760 3.740766 4.393720 3.279499 4.504244 5.023821 0.000000 4.149862 3.752410 2.405850 4.446966 4.800663 1.514126 5.885492 4.621600 0.000000 4.835219 3.614356 2.418670 3.434209 4.708220 1.515664 4.816174 5.919158 2.546276 0.000000 3.989455 3.758564 4.776948 2.403562 4.647448 4.927572 1.514192 5.744987 6.302169 5.177254 0.000000 4.868462 3.593342 4.631344 2.418931 3.746938 5.329222 1.515263 6.182875 6.772138 5.303526 2.544729 0.000000 2.833600 3.597191 3.618064 5.053963 3.874972 4.215347 5.994601 1.500833 3.860216 5.669520 6.720606 7.086063 0.000000 3.716831 3.699311 3.399051 5.263092 3.656240 4.218649 6.332326 2.517806 3.780603 5.498137 7.267164 7.190029 1.398823 0.000000 3.537725 4.637529 4.441946 5.934574 5.167022 4.613469 6.915508 2.518511 3.916994 6.099927 7.411505 8.123236 1.400130 2.412381 0.000000 4.895303 4.783067 4.075029 6.273558 4.824761 4.616083 7.476613 3.800978 3.763891 5.774193 8.363031 8.287037 2.424790 1.394428 2.786148 0.000000 4.760198 5.540912 4.979028 6.846786 6.050714 4.980319 7.976434 3.800729 3.902091 6.350887 8.488466 9.108598 2.425273 2.787073 1.393042 2.413673 0.000000 5.330597 5.604057 4.819828 6.997591 5.909582 4.981089 8.227531 4.304833 3.824621 6.195558 8.921488 9.183582 2.804094 2.417026 2.416818 1.394524 1.396479 0.000000 3.025400 2.723095 2.095526 2.776492 4.161304 1.092495 4.078218 4.325632 2.151847 2.153253 4.232524 5.129715 4.282772 4.622113 4.570710 5.183514 5.138152 5.421519 0.000000 3.139144 2.708433 4.192548 2.097355 3.004204 4.956350 1.092699 4.443906 6.201478 5.525466 2.153367 2.153611 5.600436 6.023870 6.587547 7.279035 7.751642 8.057413 4.524336 0.000000 2.430063 3.045229 3.925600 4.424762 2.750047 4.973101 4.916167 1.088784 5.232589 6.268127 5.860684 5.889434 2.163105 2.669275 3.405669 4.049977 4.568475 4.827980 4.914141 4.223631 0.000000 2.362773 3.990033 4.742758 5.147741 4.231417 5.359982 5.591162 1.090544 5.418795 6.805188 6.136523 6.838634 2.155380 3.365299 2.701190 4.535854 4.066378 4.818400 5.030072 4.910706 1.771371 0.000000 3.628512 3.704407 2.663902 4.645874 4.690023 2.158424 5.995337 3.819725 1.090630 3.485634 6.425503 7.027811 2.932164 3.073996 2.836526 3.129371 2.897499 3.044091 2.469540 6.128263 4.546713 4.530579 0.000000 4.871493 4.154166 2.640357 4.970720 4.937976 2.154208 6.445911 5.085222 1.092940 2.803055 7.034874 7.159852 4.161360 3.704523 4.333514 3.415738 4.091021 3.628000 3.059637 6.759637 5.549477 5.969504 1.776491 0.000000 4.867082 4.656143 3.365568 5.122433 5.812865 2.141635 6.523878 5.469235 1.093164 2.796151 6.727291 7.440992 4.701839 4.748820 4.494349 4.598391 4.336280 4.388653 2.508542 6.924010 6.178011 6.156904 1.774348 1.774782 0.000000 5.465744 4.535441 3.375653 4.235639 5.730694 2.143551 5.535593 6.622338 2.810298 1.093221 5.637046 6.083775 6.306931 6.240764 6.527942 6.397481 6.678936 6.613986 2.499427 6.293911 7.092431 7.427260 3.797787 3.176615 2.616915 0.000000 4.853330 3.452398 2.669278 2.837768 4.510634 2.159512 4.069820 6.133826 3.485394 1.091655 4.416206 4.396402 6.136085 6.019756 6.705994 6.484560 7.127000 7.023097 2.479779 4.908623 6.376858 7.007915 4.303715 3.790929 3.794142 1.774209 0.000000 5.493200 4.045285 2.666627 4.083984 4.868051 2.155706 5.480502 6.326872 2.790611 1.093318 6.036160 5.774487 5.922750 5.491074 6.420089 5.599689 6.514517 6.122563 3.061619 6.149610 6.573249 7.291353 3.788577 2.602914 3.135319 1.774822 1.779542 0.000000 4.762923 4.654235 5.794554 3.365103 5.351832 6.014851 2.143517 6.438343 7.380721 6.243345 1.092918 2.805607 7.542825 8.131613 8.256881 9.289723 9.399144 9.871592 5.312523 2.505283 6.474623 6.723914 7.463397 8.111060 7.808234 6.692373 5.436721 7.080447 0.000000 3.394874 3.714906 4.696826 2.653937 4.781102 4.700036 2.159779 5.217010 5.930885 5.193485 1.092205 3.485837 6.189250 6.909423 6.728886 7.993013 7.837020 8.411906 3.839830 2.478338 5.504061 5.486678 5.926149 6.775381 6.294861 5.564967 4.618259 6.135810 1.773811 0.000000 4.649702 4.172191 4.880422 2.644002 5.171369 4.802509 2.153588 6.450393 6.231795 4.756235 1.093300 2.792191 7.260306 7.719998 7.886978 8.700810 8.849197 9.224055 4.146820 3.060804 6.623327 6.920571 6.525242 6.947066 6.538288 5.089427 3.903914 5.638036 1.775219 1.778307 0.000000 5.538427 4.514154 5.669699 3.376272 4.559291 6.358946 2.143771 6.837950 7.798135 6.354494 2.810005 1.093164 7.875054 8.055130 8.916504 9.214465 9.976151 10.112431 6.074636 2.500459 6.494137 7.383527 8.002444 8.222516 8.450790 7.088305 5.423935 6.853758 2.628609 3.803531 3.163104 0.000000 4.966223 3.420526 4.434299 2.670131 3.168501 5.381421 2.158859 6.001603 6.741560 5.394286 3.484176 1.091936 6.839540 6.765908 7.993969 7.851367 8.931583 8.869537 5.372781 2.479772 5.553819 6.744856 6.979709 6.983836 7.522933 6.300704 4.575691 5.682895 3.801975 4.304068 3.782250 1.774370 0.000000 5.441078 4.028851 4.744591 2.664422 4.371638 5.229570 2.154990 6.856516 6.723958 4.904393 2.788086 1.093278 7.613584 7.654837 8.578566 8.635853 9.464540 9.491537 5.081504 3.061604 6.655409 7.566424 7.138082 7.085536 7.291644 5.596325 3.889052 5.361031 3.148321 3.783293 2.589529 1.775484 1.779259 0.000000 3.814751 3.352001 3.251286 4.939323 2.916474 4.385103 5.924780 2.716781 4.253726 5.517649 7.033752 6.609344 2.150881 1.084337 3.394922 2.152525 3.871403 3.399288 4.853928 5.585144 2.444621 3.673980 3.745989 4.088778 5.307286 6.394035 5.892050 5.433185 7.850178 6.824250 7.513868 7.453903 6.058931 7.119452 0.000000 3.498745 5.015091 5.012558 6.146250 5.675608 5.044651 6.988949 2.717017 4.470004 6.548370 7.296980 8.312726 2.152351 3.395267 1.085228 3.871372 2.151977 3.400354 4.768226 6.620671 3.731511 2.514813 3.398716 5.072566 4.899810 6.887186 7.090091 7.016048 8.079421 6.495770 7.816819 9.031017 8.303538 8.795656 4.290332 0.000000 5.707777 5.249835 4.421478 6.716015 5.108098 5.048085 7.947718 4.666108 4.229769 5.999503 8.938887 8.592575 3.404278 2.149603 3.870406 1.084268 3.398005 2.153386 5.775645 7.800103 4.736681 5.469471 3.828760 3.617143 5.069499 6.665843 6.712611 5.628412 9.872401 8.675382 9.223797 9.545167 8.054682 8.892207 2.475116 4.955627 0.000000 5.502364 6.442868 5.843111 7.650212 7.059903 5.633281 8.772185 4.666464 4.449651 6.962565 9.149316 9.965518 3.405365 3.871349 2.149202 3.397571 1.084283 2.154945 5.705808 8.574199 5.513166 4.767696 3.491297 4.703884 4.643031 7.143218 7.788803 7.172156 10.057368 8.420669 9.474350 10.824575 9.858131 10.286711 4.955679 2.475408 4.296073 0.000000 6.364033 6.537894 5.598800 7.887505 6.842989 5.632208 9.173925 5.388986 4.325889 6.706519 9.853277 10.085642 3.888272 3.400103 3.399432 2.154013 2.155152 1.084181 6.152402 9.060545 5.893335 5.883546 3.704401 3.968517 4.727111 7.032242 7.616693 6.526630 10.831043 9.353796 10.088395 11.045774 9.756580 10.329078 4.295493 4.296017 2.483199 2.483874 0.000000 C13H21O3PS 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 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3142,-1.3869,-1.0092;1.0394,-.1844,.5663;.225,1.184,.6268;2.4666,.2853,.0204;1.0144,-.8656,1.8964;.0921,2.1138,-.5251;3.6241,-.6411,-.0913;-1.1506,-2.2013,-.1734;-1.3879,2.3847,-.6941;.9211,3.3433,-.2116;4.1685,-.4792,-1.495;4.6049,-.2734,1.0036;-2.3342,-1.2939,-.0059;-2.5718,-.6556,1.2159;-3.2081,-1.0627,-1.0751;-3.6605,.2028,1.3654;-4.2965,-.2061,-.9268;-4.5241,.4316,.2946;.4869,1.607,-1.4088;3.254,-1.6583,.0576;-.7996,-2.6025,.776;-1.3737,-3.032,-.8438;-1.9287,1.4639,-.9157;-1.8006,2.8271,.2161;-1.5366,3.0855,-1.5198;.8472,4.0527,-1.0401;1.971,3.0779,-.0734;.5532,3.8295,.6959;5.0297,-1.1381,-1.6314;3.4116,-.7386,-2.2384;4.4894,.5526,-1.6611;5.4742,-.9342,.9513;4.1443,-.3812,1.9877;4.9437,.7587,.8799;-1.8979,-.8271,2.0479;-3.0294,-1.5538,-2.0262;-3.8314,.6946,2.3165;-4.9661,-.035,-1.7622;-5.3689,1.1013,.4095; 0.6198889 0.2278445 0.2013769 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= 538 RedAO= T EigKep= 1.86D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 555 555 555 555 555 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.65866915032 -1473.65866915 1 1.469349035645e+03 -6.966577970877e+03 2.275815576645e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246094832 LenY= 4245785140 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 5.1292 241.72 0.0096 0.000 76 78 0.48966 77 78 -0.25151 77 79 0.40502 -1473.47017500 2 Singlet-A 5.1873 239.01 0.0508 0.000 75 78 0.36130 75 80 0.10219 76 78 0.13816 77 78 0.49140 77 79 0.22934 77 80 0.14336 3 Singlet-A 5.6104 220.99 0.1795 0.000 75 78 0.45626 75 80 0.16393 76 78 -0.15161 76 79 0.23449 77 78 -0.38236 77 80 0.14126 4 Singlet-A 5.6856 218.07 0.0095 0.000 75 78 -0.29025 75 80 0.21888 77 80 0.58389 5 Singlet-A 5.8681 211.28 0.0667 0.000 75 79 0.47329 76 78 -0.24782 76 79 -0.18589 77 79 0.40353 6 Singlet-A 6.0450 205.10 0.0023 0.000 75 78 0.11358 75 79 0.17334 75 80 -0.38884 76 79 0.13397 76 80 0.44571 77 80 0.25750 7 Singlet-A 6.1313 202.22 0.0393 0.000 75 79 0.20649 75 80 0.41341 76 78 0.20864 76 79 -0.16551 76 80 0.38470 77 79 -0.12065 77 80 -0.12346 8 Singlet-A 6.2785 197.47 0.2656 0.000 75 79 -0.26366 76 79 -0.36982 76 80 0.10145 77 80 0.12403 77 81 0.45347 77 85 -0.12146 9 Singlet-A 6.3452 195.40 0.2067 0.000 75 78 -0.17507 75 79 -0.26142 75 80 0.18458 76 78 -0.27870 76 79 0.21777 76 80 0.31784 76 82 0.14276 77 79 0.26633 10 Singlet-A 6.4308 192.80 0.0186 0.000 75 82 -0.11448 76 79 -0.12094 77 81 -0.13023 77 82 0.63794 77 84 -0.14126 PT27666.600S 2022-12-14T21:06:45.000 -88.86103 -77.19479 -19.16046 -19.15897 -19.10426 -10.24085 -10.23873 -10.21222 -10.18937 -10.17649 -10.17599 -10.17582 -10.17537 -10.17504 -10.15896 -10.15826 -10.15730 -10.15519 -7.94781 -6.67613 -5.91131 -5.90796 -5.90188 -4.83862 -4.83781 -4.83665 -1.09050 -1.04060 -0.98703 -0.86692 -0.80770 -0.79672 -0.78707 -0.75048 -0.74525 -0.69413 -0.69245 -0.67229 -0.63156 -0.61083 -0.60498 -0.58853 -0.56102 -0.53622 -0.51684 -0.48975 -0.47269 -0.46708 -0.46095 -0.45798 -0.45126 -0.43951 -0.42604 -0.42429 -0.42193 -0.41428 -0.40804 -0.39851 -0.39214 -0.39026 -0.38801 -0.38551 -0.37510 -0.36807 -0.36221 -0.35428 -0.35123 -0.34332 -0.34314 -0.33547 -0.33299 -0.31942 -0.31081 -0.30687 -0.26751 -0.26036 -0.25039 -0.03237 -0.01952 -0.01070 0.00840 0.01322 0.01999 0.02259 0.02669 0.03359 0.03624 0.03711 0.04637 0.04857 0.04972 0.05125 0.05671 0.06008 0.06382 0.06626 0.07062 0.07230 0.07647 0.08000 0.08130 0.08548 0.09074 0.09501 0.09644 0.09944 0.10447 0.10825 0.11050 0.11249 0.11672 0.11949 0.12368 0.12768 0.12882 0.13215 0.13869 0.14026 0.14163 0.14685 0.15035 0.15282 0.15609 0.16130 0.16761 0.17070 0.17208 0.17342 0.17656 0.18118 0.18312 0.18632 0.18903 0.19011 0.19244 0.19588 0.20212 0.20418 0.20599 0.20963 0.21349 0.21695 0.22053 0.22401 0.22702 0.22827 0.23052 0.23443 0.23857 0.23997 0.24423 0.24683 0.25053 0.25190 0.25351 0.25588 0.25773 0.26451 0.26516 0.26675 0.26950 0.27385 0.27857 0.28032 0.28701 0.29249 0.29541 0.30218 0.30322 0.30917 0.31453 0.31663 0.32421 0.32764 0.33245 0.33541 0.34084 0.34527 0.34772 0.35251 0.35432 0.36461 0.37042 0.37237 0.38487 0.39181 0.39800 0.40189 0.40469 0.41271 0.41750 0.42645 0.43732 0.43985 0.44707 0.45814 0.46070 0.48050 0.49064 0.50064 0.50672 0.51224 0.52004 0.52590 0.53568 0.53696 0.54303 0.55016 0.55577 0.55785 0.56669 0.57149 0.57676 0.58138 0.58407 0.59284 0.60406 0.61046 0.62447 0.62980 0.63340 0.63568 0.64850 0.65353 0.65692 0.66453 0.67041 0.67244 0.67639 0.68072 0.68736 0.69387 0.69757 0.70046 0.70572 0.70725 0.71131 0.71722 0.72057 0.72658 0.73431 0.73819 0.74408 0.75281 0.75510 0.75718 0.76047 0.76263 0.77397 0.78122 0.78619 0.78793 0.79990 0.81375 0.82230 0.83645 0.84665 0.84816 0.85782 0.86311 0.87367 0.87874 0.88711 0.90679 0.91343 0.92667 0.93018 0.94132 0.95743 0.97416 0.97862 0.98448 1.00878 1.01247 1.02404 1.02793 1.03375 1.03882 1.05170 1.07024 1.07361 1.09307 1.10033 1.10088 1.11986 1.12418 1.13617 1.14670 1.15743 1.16901 1.17820 1.19349 1.19933 1.21111 1.21964 1.22256 1.25139 1.25526 1.27138 1.28974 1.30874 1.32363 1.34739 1.39400 1.41966 1.42893 1.43767 1.45451 1.46045 1.46515 1.47266 1.47849 1.48097 1.48857 1.49421 1.50284 1.51271 1.52720 1.53071 1.55120 1.55426 1.55743 1.56443 1.57002 1.57273 1.58595 1.59073 1.59391 1.60232 1.62153 1.62668 1.62867 1.63585 1.63886 1.64366 1.65848 1.66225 1.67294 1.67652 1.67831 1.69166 1.70031 1.71372 1.72074 1.72554 1.72905 1.75209 1.75843 1.77083 1.78126 1.78328 1.78633 1.79289 1.80081 1.80684 1.81544 1.83868 1.84309 1.85281 1.86551 1.87760 1.88554 1.89823 1.90568 1.92521 1.93485 1.93916 1.94865 1.95726 1.96230 1.96253 1.96628 1.97552 1.99194 2.00317 2.01769 2.02938 2.04904 2.06490 2.06538 2.08579 2.08953 2.09804 2.11103 2.12078 2.14406 2.17626 2.18860 2.19289 2.20173 2.23877 2.26461 2.27979 2.29723 2.32046 2.33140 2.35228 2.36118 2.36704 2.38476 2.38982 2.39398 2.42124 2.43498 2.45117 2.48187 2.48583 2.50288 2.51846 2.52233 2.53105 2.53341 2.54025 2.54879 2.55270 2.56737 2.58006 2.58959 2.60095 2.60454 2.61814 2.62198 2.64044 2.64481 2.67111 2.67325 2.68662 2.69421 2.70956 2.71041 2.71969 2.72700 2.74362 2.76036 2.77466 2.77614 2.78323 2.80415 2.80548 2.81594 2.82437 2.84769 2.84975 2.85842 2.86493 2.87302 2.87878 2.88673 2.89555 2.91924 2.92334 2.93307 2.94084 2.94646 2.95569 2.95918 2.96970 2.97025 2.99481 3.01649 3.02206 3.06098 3.07657 3.09230 3.10777 3.11415 3.16395 3.17288 3.18012 3.18323 3.25244 3.27945 3.36012 3.39442 3.41848 3.43099 3.47665 3.52339 3.55465 3.57737 3.63432 3.70014 3.78072 3.78677 3.79239 3.80213 3.81555 3.84759 3.86081 3.86142 3.86673 3.94155 3.95423 3.99566 4.03755 4.13425 4.15086 4.15766 4.16708 4.29259 4.30122 4.31159 4.84443 5.07043 5.08967 5.11436 5.13713 5.14900 5.19147 5.23778 5.47420 5.50390 7.32039 7.99602 13.98381 14.02809 14.09869 17.38585 17.48829 17.51682 23.64131 23.80504 23.81513 23.87307 23.96268 23.97075 23.97754 23.98154 23.98310 23.99969 24.07339 24.09745 24.19294 49.92117 49.93414 49.94261 163.43772 189.19345 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 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.104683 -0.030366 0.014114 -0.121284 -0.284575 0.115098 -0.036732 -1.034822 -0.634892 -0.474683 -0.508790 -0.538493 1.545846 -0.511879 -0.861472 -0.246364 -0.156116 -0.174141 0.217245 0.222819 0.268948 0.252605 0.187399 0.169847 0.169120 0.169961 0.166833 0.168265 0.172479 0.165392 0.169916 0.171311 0.164575 0.170201 0.172924 0.162729 0.164692 0.164383 0.163220 -0.00000 0.2129 1.0238 -5.5271 5.6251 -104.0022 -115.4076 -130.2392 -4.0724 -2.4388 3.0418 12.5475 1.1421 -13.6896 -4.0724 -2.4388 3.0418 80.9102 11.8654 -17.6987 6.3188 8.7137 -17.4703 -14.9337 11.1235 -13.9158 -6.5038 -5048.5005 -1607.3900 -890.1661 -240.6002 50.8373 8.5678 -5.6151 -12.4352 26.6311 -1199.5784 -1021.9844 -417.0896 42.9821 4.9623 6.9288 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 APULGAR 2022-12-14T00:00:00.000 0 Electronic spectrum iprobenfos CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.6586692 RMSD=3.239e-09 PG=C01 [X(C13H21O3P1S1)] 0 -0.4101218349 -0.1637753012 -1.6492906491 0 0.264222013 -1.21910136 0.0494364631 0 0.7757834845 -0.1961447502 1.159057987 0 1.625124381 -1.8805581621 -0.466222536 0 -0.7615044448 -2.1420022518 0.6239626203 0 1.8238965024 0.8283989297 0.9125687055 0 1.6492107356 -3.0044665493 -1.439158311 0 -2.1556072206 0.2604913048 -1.1194864977 0 1.2492465929 2.1534708829 1.3670349258 0 3.0660294895 0.3944716385 1.6649321892 0 2.6193350177 -2.6052164958 -2.5310533263 0 2.0470048755 -4.2529632505 -0.6782133579 0 -2.2298851668 1.3681650794 -0.1095154869 0 -2.3736350263 1.0790652423 1.2515362165 0 -2.1413344982 2.7053520747 -0.5150454529 0 -2.4229187755 2.10774817 2.191649704 0 -2.1913207321 3.733916388 0.4231038265 0 -2.3297283886 3.4370616219 1.7806284852 0 2.0211806009 0.8506200892 -0.1617362605 0 0.6418227179 -3.1147459984 -1.8478143476 0 -2.6171807436 -0.6579622949 -0.7605400164 0 -2.6263072626 0.5443178037 -2.0613833593 0 0.3591827146 2.4090970845 0.7909132366 0 0.9847267994 2.1106114938 2.426615328 0 1.9953060781 2.9399820627 1.2263130441 0 3.8617328324 1.1271967559 1.5064982979 0 3.4131782998 -0.5782453457 1.3113514956 0 2.8597036404 0.3320114358 2.7367871653 0 2.6799949314 -3.4027301126 -3.2758772293 0 2.2906716559 -1.6899763913 -3.0282743006 0 3.6162013258 -2.4427845374 -2.112508944 0 2.0781594688 -5.1035465452 -1.3641760688 0 1.326272794 -4.4699515456 0.112852318 0 3.0376798813 -4.1276643889 -0.2331061932 0 -2.4398423938 0.0458564152 1.5738463909 0 -2.0287331565 2.9370160053 -1.5692620031 0 -2.5306221197 1.8702116881 3.2440816049 0 -2.1216121882 4.7655547089 0.0967104244 0 -2.3649001642 4.2370927898 2.5114919856 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] 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 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4101,-.1638,-1.6493;.2642,-1.2191,.0494;.7758,-.1961,1.1591;1.6251,-1.8806,-.4662;-.7615,-2.142,.624;1.8239,.8284,.9126;1.6492,-3.0045,-1.4392;-2.1556,.2605,-1.1195;1.2492,2.1535,1.367;3.066,.3945,1.6649;2.6193,-2.6052,-2.5311;2.047,-4.253,-.6782;-2.2299,1.3682,-.1095;-2.3736,1.0791,1.2515;-2.1413,2.7054,-.515;-2.4229,2.1077,2.1917;-2.1913,3.7339,.4231;-2.3297,3.4371,1.7806;2.0212,.8506,-.1617;.6418,-3.1147,-1.8478;-2.6172,-.658,-.7605;-2.6263,.5443,-2.0614;.3592,2.4091,.7909;.9847,2.1106,2.4266;1.9953,2.94,1.2263;3.8617,1.1272,1.5065;3.4132,-.5782,1.3114;2.8597,.332,2.7368;2.68,-3.4027,-3.2759;2.2907,-1.69,-3.0283;3.6162,-2.4428,-2.1125;2.0782,-5.1035,-1.3642;1.3263,-4.47,.1129;3.0377,-4.1277,-.2331;-2.4398,.0459,1.5738;-2.0287,2.937,-1.5693;-2.5306,1.8702,3.2441;-2.1216,4.7656,.0967;-2.3649,4.2371,2.5115; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/water/CONF18/ #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 iprobenfos CONF18 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 38 39 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1015 A 907 A 907 1303 1015 77 77 1747.7875239053 39 39 39 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 -0.0453234454 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.110480 0.000000 3.048646 1.593548 0.000000 2.913627 1.598588 2.490013 0.000000 3.033897 1.494637 2.536916 2.636826 0.000000 3.540956 2.714745 1.486266 3.046149 3.948528 0.000000 3.514902 2.705852 3.924318 1.486726 3.288139 4.500221 0.000000 1.872809 3.067760 3.740766 4.393720 3.279499 4.504244 5.023821 0.000000 4.149862 3.752410 2.405850 4.446966 4.800663 1.514126 5.885492 4.621600 0.000000 4.835219 3.614356 2.418670 3.434209 4.708220 1.515664 4.816174 5.919158 2.546276 0.000000 3.989455 3.758564 4.776948 2.403562 4.647448 4.927572 1.514192 5.744987 6.302169 5.177254 0.000000 4.868462 3.593342 4.631344 2.418931 3.746938 5.329222 1.515263 6.182875 6.772138 5.303526 2.544729 0.000000 2.833600 3.597191 3.618064 5.053963 3.874972 4.215347 5.994601 1.500833 3.860216 5.669520 6.720606 7.086063 0.000000 3.716831 3.699311 3.399051 5.263092 3.656240 4.218649 6.332326 2.517806 3.780603 5.498137 7.267164 7.190029 1.398823 0.000000 3.537725 4.637529 4.441946 5.934574 5.167022 4.613469 6.915508 2.518511 3.916994 6.099927 7.411505 8.123236 1.400130 2.412381 0.000000 4.895303 4.783067 4.075029 6.273558 4.824761 4.616083 7.476613 3.800978 3.763891 5.774193 8.363031 8.287037 2.424790 1.394428 2.786148 0.000000 4.760198 5.540912 4.979028 6.846786 6.050714 4.980319 7.976434 3.800729 3.902091 6.350887 8.488466 9.108598 2.425273 2.787073 1.393042 2.413673 0.000000 5.330597 5.604057 4.819828 6.997591 5.909582 4.981089 8.227531 4.304833 3.824621 6.195558 8.921488 9.183582 2.804094 2.417026 2.416818 1.394524 1.396479 0.000000 3.025400 2.723095 2.095526 2.776492 4.161304 1.092495 4.078218 4.325632 2.151847 2.153253 4.232524 5.129715 4.282772 4.622113 4.570710 5.183514 5.138152 5.421519 0.000000 3.139144 2.708433 4.192548 2.097355 3.004204 4.956350 1.092699 4.443906 6.201478 5.525466 2.153367 2.153611 5.600436 6.023870 6.587547 7.279035 7.751642 8.057413 4.524336 0.000000 2.430063 3.045229 3.925600 4.424762 2.750047 4.973101 4.916167 1.088784 5.232589 6.268127 5.860684 5.889434 2.163105 2.669275 3.405669 4.049977 4.568475 4.827980 4.914141 4.223631 0.000000 2.362773 3.990033 4.742758 5.147741 4.231417 5.359982 5.591162 1.090544 5.418795 6.805188 6.136523 6.838634 2.155380 3.365299 2.701190 4.535854 4.066378 4.818400 5.030072 4.910706 1.771371 0.000000 3.628512 3.704407 2.663902 4.645874 4.690023 2.158424 5.995337 3.819725 1.090630 3.485634 6.425503 7.027811 2.932164 3.073996 2.836526 3.129371 2.897499 3.044091 2.469540 6.128263 4.546713 4.530579 0.000000 4.871493 4.154166 2.640357 4.970720 4.937976 2.154208 6.445911 5.085222 1.092940 2.803055 7.034874 7.159852 4.161360 3.704523 4.333514 3.415738 4.091021 3.628000 3.059637 6.759637 5.549477 5.969504 1.776491 0.000000 4.867082 4.656143 3.365568 5.122433 5.812865 2.141635 6.523878 5.469235 1.093164 2.796151 6.727291 7.440992 4.701839 4.748820 4.494349 4.598391 4.336280 4.388653 2.508542 6.924010 6.178011 6.156904 1.774348 1.774782 0.000000 5.465744 4.535441 3.375653 4.235639 5.730694 2.143551 5.535593 6.622338 2.810298 1.093221 5.637046 6.083775 6.306931 6.240764 6.527942 6.397481 6.678936 6.613986 2.499427 6.293911 7.092431 7.427260 3.797787 3.176615 2.616915 0.000000 4.853330 3.452398 2.669278 2.837768 4.510634 2.159512 4.069820 6.133826 3.485394 1.091655 4.416206 4.396402 6.136085 6.019756 6.705994 6.484560 7.127000 7.023097 2.479779 4.908623 6.376858 7.007915 4.303715 3.790929 3.794142 1.774209 0.000000 5.493200 4.045285 2.666627 4.083984 4.868051 2.155706 5.480502 6.326872 2.790611 1.093318 6.036160 5.774487 5.922750 5.491074 6.420089 5.599689 6.514517 6.122563 3.061619 6.149610 6.573249 7.291353 3.788577 2.602914 3.135319 1.774822 1.779542 0.000000 4.762923 4.654235 5.794554 3.365103 5.351832 6.014851 2.143517 6.438343 7.380721 6.243345 1.092918 2.805607 7.542825 8.131613 8.256881 9.289723 9.399144 9.871592 5.312523 2.505283 6.474623 6.723914 7.463397 8.111060 7.808234 6.692373 5.436721 7.080447 0.000000 3.394874 3.714906 4.696826 2.653937 4.781102 4.700036 2.159779 5.217010 5.930885 5.193485 1.092205 3.485837 6.189250 6.909423 6.728886 7.993013 7.837020 8.411906 3.839830 2.478338 5.504061 5.486678 5.926149 6.775381 6.294861 5.564967 4.618259 6.135810 1.773811 0.000000 4.649702 4.172191 4.880422 2.644002 5.171369 4.802509 2.153588 6.450393 6.231795 4.756235 1.093300 2.792191 7.260306 7.719998 7.886978 8.700810 8.849197 9.224055 4.146820 3.060804 6.623327 6.920571 6.525242 6.947066 6.538288 5.089427 3.903914 5.638036 1.775219 1.778307 0.000000 5.538427 4.514154 5.669699 3.376272 4.559291 6.358946 2.143771 6.837950 7.798135 6.354494 2.810005 1.093164 7.875054 8.055130 8.916504 9.214465 9.976151 10.112431 6.074636 2.500459 6.494137 7.383527 8.002444 8.222516 8.450790 7.088305 5.423935 6.853758 2.628609 3.803531 3.163104 0.000000 4.966223 3.420526 4.434299 2.670131 3.168501 5.381421 2.158859 6.001603 6.741560 5.394286 3.484176 1.091936 6.839540 6.765908 7.993969 7.851367 8.931583 8.869537 5.372781 2.479772 5.553819 6.744856 6.979709 6.983836 7.522933 6.300704 4.575691 5.682895 3.801975 4.304068 3.782250 1.774370 0.000000 5.441078 4.028851 4.744591 2.664422 4.371638 5.229570 2.154990 6.856516 6.723958 4.904393 2.788086 1.093278 7.613584 7.654837 8.578566 8.635853 9.464540 9.491537 5.081504 3.061604 6.655409 7.566424 7.138082 7.085536 7.291644 5.596325 3.889052 5.361031 3.148321 3.783293 2.589529 1.775484 1.779259 0.000000 3.814751 3.352001 3.251286 4.939323 2.916474 4.385103 5.924780 2.716781 4.253726 5.517649 7.033752 6.609344 2.150881 1.084337 3.394922 2.152525 3.871403 3.399288 4.853928 5.585144 2.444621 3.673980 3.745989 4.088778 5.307286 6.394035 5.892050 5.433185 7.850178 6.824250 7.513868 7.453903 6.058931 7.119452 0.000000 3.498745 5.015091 5.012558 6.146250 5.675608 5.044651 6.988949 2.717017 4.470004 6.548370 7.296980 8.312726 2.152351 3.395267 1.085228 3.871372 2.151977 3.400354 4.768226 6.620671 3.731511 2.514813 3.398716 5.072566 4.899810 6.887186 7.090091 7.016048 8.079421 6.495770 7.816819 9.031017 8.303538 8.795656 4.290332 0.000000 5.707777 5.249835 4.421478 6.716015 5.108098 5.048085 7.947718 4.666108 4.229769 5.999503 8.938887 8.592575 3.404278 2.149603 3.870406 1.084268 3.398005 2.153386 5.775645 7.800103 4.736681 5.469471 3.828760 3.617143 5.069499 6.665843 6.712611 5.628412 9.872401 8.675382 9.223797 9.545167 8.054682 8.892207 2.475116 4.955627 0.000000 5.502364 6.442868 5.843111 7.650212 7.059903 5.633281 8.772185 4.666464 4.449651 6.962565 9.149316 9.965518 3.405365 3.871349 2.149202 3.397571 1.084283 2.154945 5.705808 8.574199 5.513166 4.767696 3.491297 4.703884 4.643031 7.143218 7.788803 7.172156 10.057368 8.420669 9.474350 10.824575 9.858131 10.286711 4.955679 2.475408 4.296073 0.000000 6.364033 6.537894 5.598800 7.887505 6.842989 5.632208 9.173925 5.388986 4.325889 6.706519 9.853277 10.085642 3.888272 3.400103 3.399432 2.154013 2.155152 1.084181 6.152402 9.060545 5.893335 5.883546 3.704401 3.968517 4.727111 7.032242 7.616693 6.526630 10.831043 9.353796 10.088395 11.045774 9.756580 10.329078 4.295493 4.296017 2.483199 2.483874 0.000000 C13H21O3PS 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 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3142,-1.3869,-1.0092;1.0394,-.1844,.5663;.225,1.184,.6268;2.4666,.2853,.0204;1.0144,-.8656,1.8964;.0921,2.1138,-.5251;3.6241,-.6411,-.0913;-1.1506,-2.2013,-.1734;-1.3879,2.3847,-.6941;.9211,3.3433,-.2116;4.1685,-.4792,-1.495;4.6049,-.2734,1.0036;-2.3342,-1.2939,-.0059;-2.5718,-.6556,1.2159;-3.2081,-1.0627,-1.0751;-3.6605,.2028,1.3654;-4.2965,-.2061,-.9268;-4.5241,.4316,.2946;.4869,1.607,-1.4088;3.254,-1.6583,.0576;-.7996,-2.6025,.776;-1.3737,-3.032,-.8438;-1.9287,1.4639,-.9157;-1.8006,2.8271,.2161;-1.5366,3.0855,-1.5198;.8472,4.0527,-1.0401;1.971,3.0779,-.0734;.5532,3.8295,.6959;5.0297,-1.1381,-1.6314;3.4116,-.7386,-2.2384;4.4894,.5526,-1.6611;5.4742,-.9342,.9513;4.1443,-.3812,1.9877;4.9437,.7587,.8799;-1.8979,-.8271,2.0479;-3.0294,-1.5538,-2.0262;-3.8314,.6946,2.3165;-4.9661,-.035,-1.7622;-5.3689,1.1013,.4095; 0.6198889 0.2278445 0.2013769 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= 907 RedAO= T EigKep= 1.18D-06 NBF= 907 NBsUse= 907 1.00D-06 EigRej= -1.00D+00 NBFU= 907 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= 1002 1002 1002 1002 1002 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.66431492934 -1473.74521006029 -0.080895130956 -1473.74424153078 0.000968529510 -1473.74684321409 -0.002601683307 -1473.74687761135 -0.000034397266 -1473.74688693266 -0.000009321308 -1473.74688762532 -0.000000692657 -1473.74688769369 -0.000000068375 -1473.74688770182 -0.000000008128 -1473.74688770220 -0.000000000381 -1473.74688770245 -0.000000000246 -1473.74688770241 0.000000000034 -1473.74688770 12 1.469054647866e+03 -6.966929131267e+03 2.276372906261e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244638440 LenY= 4243607200 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. PT25920.200S 2022-12-14T21:24:51.000 -88.85855 -77.17748 -19.15855 -19.15676 -19.10064 -10.23843 -10.23653 -10.20957 -10.18784 -10.17490 -10.17441 -10.17425 -10.17377 -10.17350 -10.15737 -10.15669 -10.15581 -10.15364 -7.94441 -6.65491 -5.90745 -5.90453 -5.89937 -4.81782 -4.81722 -4.81544 -1.08218 -1.03464 -0.97835 -0.86484 -0.80415 -0.79409 -0.78502 -0.74888 -0.74181 -0.69330 -0.69168 -0.66843 -0.62716 -0.60937 -0.60205 -0.58668 -0.55862 -0.53260 -0.51515 -0.48600 -0.46998 -0.46481 -0.45963 -0.45629 -0.44941 -0.43812 -0.42447 -0.42270 -0.41940 -0.41250 -0.40655 -0.39697 -0.39135 -0.38975 -0.38689 -0.38443 -0.37367 -0.36732 -0.36135 -0.35287 -0.35024 -0.34195 -0.34175 -0.33426 -0.33109 -0.31842 -0.30956 -0.30514 -0.26666 -0.25991 -0.24963 -0.03252 -0.01972 -0.01002 0.00727 0.01196 0.01876 0.02215 0.02583 0.03200 0.03444 0.03554 0.04443 0.04749 0.04890 0.05004 0.05450 0.05825 0.06234 0.06351 0.06874 0.07116 0.07490 0.07873 0.07975 0.08359 0.08948 0.09240 0.09428 0.09776 0.10236 0.10543 0.10824 0.10996 0.11339 0.11675 0.12152 0.12566 0.12609 0.12945 0.13625 0.13736 0.13891 0.14422 0.14539 0.14946 0.15328 0.15702 0.16246 0.16677 0.16777 0.16845 0.17443 0.17509 0.17889 0.18199 0.18396 0.18562 0.18760 0.19093 0.19415 0.19801 0.19852 0.20335 0.20409 0.20925 0.21366 0.21848 0.21896 0.21971 0.22246 0.22631 0.23057 0.23348 0.23565 0.23977 0.24152 0.24164 0.24601 0.24688 0.24944 0.25506 0.25535 0.25926 0.26096 0.26495 0.26899 0.27256 0.27519 0.27877 0.28275 0.28438 0.29070 0.29247 0.29845 0.29952 0.30404 0.30542 0.30980 0.31335 0.31958 0.32068 0.32548 0.32912 0.33242 0.33495 0.33643 0.33962 0.34491 0.34658 0.34955 0.35649 0.35936 0.36332 0.36833 0.37476 0.38301 0.38734 0.38993 0.39304 0.39627 0.40239 0.40691 0.40984 0.41223 0.42066 0.42201 0.42663 0.43008 0.43749 0.44060 0.44291 0.45127 0.45397 0.45881 0.46199 0.46418 0.47152 0.47716 0.48614 0.48850 0.49267 0.49400 0.49849 0.50137 0.50270 0.50915 0.51318 0.52066 0.52289 0.52733 0.53078 0.53631 0.54360 0.54989 0.55213 0.55558 0.55864 0.56065 0.56965 0.57019 0.57654 0.57741 0.58509 0.58854 0.59090 0.59854 0.60169 0.60616 0.60728 0.60945 0.61256 0.61369 0.61983 0.62174 0.62648 0.62786 0.63170 0.63488 0.64030 0.64109 0.65446 0.65647 0.65928 0.66272 0.67373 0.67611 0.67834 0.68344 0.69182 0.69237 0.69825 0.70495 0.70554 0.71018 0.71419 0.72060 0.72788 0.72854 0.73496 0.74121 0.74390 0.74964 0.75183 0.75743 0.76348 0.77012 0.77350 0.78314 0.78606 0.79398 0.80237 0.80719 0.81605 0.82131 0.82571 0.83027 0.83597 0.84531 0.84844 0.84989 0.86554 0.86798 0.87232 0.87594 0.88048 0.88976 0.89885 0.90997 0.91420 0.91665 0.92563 0.93155 0.94033 0.94454 0.95221 0.95914 0.96167 0.96777 0.97425 0.97943 0.98883 0.99602 1.00013 1.00842 1.01371 1.01639 1.02836 1.03236 1.04116 1.05164 1.05438 1.05722 1.06225 1.06909 1.07201 1.08012 1.08439 1.09322 1.09731 1.10125 1.10709 1.11465 1.12102 1.12399 1.12876 1.13434 1.14123 1.14656 1.14855 1.15174 1.15982 1.16218 1.16799 1.17267 1.17411 1.17551 1.18306 1.18579 1.19140 1.19452 1.19520 1.20746 1.20810 1.21758 1.22021 1.22804 1.23261 1.23592 1.24136 1.24313 1.25059 1.25632 1.25836 1.26430 1.26883 1.26971 1.27438 1.27937 1.28083 1.29023 1.29865 1.30352 1.30719 1.30963 1.31313 1.31833 1.32488 1.33071 1.33126 1.33885 1.34343 1.34951 1.35623 1.36165 1.36500 1.37131 1.37454 1.38143 1.38767 1.39157 1.39386 1.39959 1.40434 1.41093 1.41605 1.42221 1.42462 1.42615 1.43273 1.43892 1.44037 1.44832 1.45136 1.45321 1.45808 1.47437 1.47809 1.48106 1.49424 1.49930 1.50011 1.51018 1.51449 1.51829 1.52640 1.53047 1.53439 1.53562 1.54207 1.54796 1.55925 1.56798 1.57979 1.58585 1.59050 1.59554 1.60598 1.60766 1.61754 1.62783 1.64014 1.64509 1.64869 1.66670 1.67616 1.67971 1.68840 1.70613 1.71561 1.72207 1.72848 1.74825 1.76007 1.76467 1.76924 1.78286 1.79168 1.79644 1.80050 1.81548 1.83172 1.84055 1.85504 1.86566 1.87779 1.88138 1.89551 1.90427 1.92216 1.93105 1.93920 1.94627 1.96046 1.96461 1.97413 1.98830 1.99055 1.99425 2.00343 2.00954 2.01141 2.03197 2.03822 2.05023 2.05313 2.05782 2.06971 2.07188 2.08042 2.08932 2.09973 2.10253 2.10970 2.12183 2.12894 2.14298 2.15419 2.16111 2.17151 2.17525 2.18155 2.19853 2.22143 2.22705 2.24184 2.25388 2.26842 2.27819 2.29289 2.29871 2.30995 2.32059 2.32890 2.34656 2.35836 2.36536 2.38625 2.38682 2.39547 2.41104 2.42973 2.43293 2.45781 2.48200 2.48466 2.50567 2.51331 2.53852 2.55128 2.55762 2.57679 2.58564 2.63366 2.68125 2.69072 2.71583 2.73028 2.76669 2.77821 2.78851 2.79264 2.79386 2.80178 2.80679 2.81236 2.81529 2.82401 2.83149 2.84407 2.85406 2.86770 2.87736 2.88206 2.89195 2.89677 2.90520 2.91665 2.93644 2.94534 2.94637 2.95559 2.95877 2.96113 2.96636 2.99032 2.99577 3.01243 3.02420 3.03077 3.04124 3.04553 3.05801 3.06323 3.08236 3.08941 3.09326 3.10532 3.10782 3.11849 3.12783 3.13402 3.14054 3.15224 3.15981 3.16689 3.17238 3.18902 3.19320 3.20583 3.22089 3.22489 3.23562 3.23861 3.23966 3.25992 3.26487 3.27275 3.28228 3.28490 3.29213 3.29636 3.30433 3.31455 3.32918 3.34013 3.35039 3.35792 3.36558 3.37364 3.38727 3.39383 3.40153 3.40503 3.41101 3.41625 3.42897 3.44138 3.45440 3.46462 3.47065 3.49638 3.51045 3.54145 3.54576 3.55630 3.56687 3.57504 3.58176 3.58916 3.59643 3.60462 3.60701 3.63601 3.63677 3.64588 3.65997 3.66745 3.67982 3.68690 3.69408 3.70130 3.71061 3.71934 3.72604 3.72893 3.74012 3.74949 3.76935 3.78704 3.80380 3.80646 3.81642 3.82865 3.84209 3.85824 3.87837 3.89008 3.89206 3.90279 3.91749 3.92137 3.92991 3.94322 3.97903 3.98360 3.98606 4.01969 4.06133 4.11173 4.12985 4.14291 4.17458 4.18212 4.19174 4.19621 4.20895 4.21874 4.23181 4.24545 4.27397 4.28160 4.29180 4.30482 4.30607 4.30754 4.31638 4.32958 4.33545 4.33928 4.34005 4.34512 4.34557 4.35064 4.35819 4.36826 4.38481 4.38574 4.39237 4.40425 4.40450 4.41308 4.42985 4.44006 4.45432 4.46739 4.48024 4.49127 4.50668 4.51553 4.53199 4.53579 4.54358 4.54929 4.55419 4.55826 4.56498 4.56715 4.57367 4.58181 4.59007 4.60092 4.60848 4.61785 4.62101 4.62354 4.64931 4.68841 4.69494 4.71840 4.71970 4.73368 4.74777 4.76173 4.78202 4.78722 4.79565 4.81368 4.82730 4.83514 4.86253 4.87934 4.88620 4.89805 4.90996 4.94897 4.99499 5.00618 5.07040 5.07840 5.09706 5.11592 5.16841 5.18448 5.21060 5.21823 5.22756 5.25189 5.26177 5.27586 5.30593 5.31955 5.32398 5.37022 5.41715 5.42312 5.42494 5.45019 5.47785 5.50472 5.51090 5.52322 5.56409 5.56814 5.61569 5.63628 5.67672 5.68537 5.71195 5.75743 5.76522 5.78132 5.78184 5.78732 5.79341 5.80127 5.80773 5.81817 5.82579 5.83033 5.83561 5.89236 5.90245 5.90700 5.95395 5.96335 6.00371 6.00820 6.02873 6.23574 6.27066 6.28314 6.38854 6.53053 6.63884 7.11986 7.12087 7.15621 7.16732 7.16985 7.18665 7.20033 7.20864 7.25327 7.26189 7.28864 7.29626 7.30107 7.30990 7.31855 7.32593 7.33445 7.34952 7.37116 7.38198 7.45025 7.45508 7.47397 7.50420 7.50977 7.51809 7.52169 7.52586 7.56696 7.64129 7.64476 7.69729 7.70801 7.73782 7.77519 7.79023 7.81139 7.87003 7.90745 7.90946 7.91714 7.93392 7.96321 7.97247 7.97464 7.99410 8.01040 8.10470 8.12250 8.13770 8.16661 8.17643 8.23926 8.29671 8.32679 8.33260 8.33834 8.35465 8.41935 8.45779 8.48272 8.49770 8.50110 8.52249 8.53732 8.64354 9.38837 14.18458 14.25273 14.27985 14.40046 14.40091 14.43210 14.45196 14.45748 14.47701 14.50797 14.52641 14.56883 14.58799 14.73486 14.84377 14.90588 14.91565 15.10988 17.57850 17.79265 17.95203 23.95956 24.22078 24.22993 24.38251 24.43136 24.44649 24.56056 24.56807 24.95008 24.98905 25.36907 25.40639 25.79325 50.14862 50.20988 50.22698 164.47398 189.46981 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 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.570311 0.983298 -0.440134 -0.344985 -0.602302 0.288817 0.204957 -0.588541 -0.648734 -0.513204 -0.552903 -0.471633 1.835532 -0.571588 -0.900644 -0.295285 -0.185668 -0.292172 0.189088 0.192953 0.182686 0.184771 0.264415 0.177991 0.171039 0.172034 0.168745 0.172140 0.172587 0.162992 0.173721 0.171204 0.154654 0.172165 0.165003 0.154024 0.155707 0.154084 0.153496 -0.00000 0.2223 1.1319 -5.4502 5.5709 -103.9977 -115.0247 -129.6190 -3.7435 -2.5982 3.0219 12.2161 1.1891 -13.4052 -3.7435 -2.5982 3.0219 81.4193 11.3200 -16.6311 6.6120 8.9097 -17.3218 -14.2094 10.7835 -13.0485 -6.4315 -5055.8079 -1607.5033 -888.3424 -232.0637 48.8084 8.5191 -5.4060 -11.9104 25.6787 -1198.2076 -1022.8105 -416.6724 41.7123 5.0042 6.6715 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 APULGAR 2022-12-14T00:00:00.000 0 Single Point iprobenfos CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.7468877 RMSD=2.550e-09 Dipole=1.2051604,1.2486504,-1.3387875 Quadrupole=-0.8360127,1.4674379,-0.6314251,-5.9772354,1.0788843,8.3251772 PG=C01 [X(C13H21O3P1S1)] 0 -0.4101218349 -0.1637753012 -1.6492906491 0 0.264222013 -1.21910136 0.0494364631 0 0.7757834845 -0.1961447502 1.159057987 0 1.625124381 -1.8805581621 -0.466222536 0 -0.7615044448 -2.1420022518 0.6239626203 0 1.8238965024 0.8283989297 0.9125687055 0 1.6492107356 -3.0044665493 -1.439158311 0 -2.1556072206 0.2604913048 -1.1194864977 0 1.2492465929 2.1534708829 1.3670349258 0 3.0660294895 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3.0376798813 -4.1276643889 -0.2331061932 0 -2.4398423938 0.0458564152 1.5738463909 0 -2.0287331565 2.9370160053 -1.5692620031 0 -2.5306221197 1.8702116881 3.2440816049 0 -2.1216121882 4.7655547089 0.0967104244 0 -2.3649001642 4.2370927898 2.5114919856