Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization Phosalone CONF64 water EM64L-G16RevC.01 3-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 95 95 584 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C12H15ClNO4PS2)] C1[X(C12H15ClNO4PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 352.6894609999999 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;1;9;5;6;7;8;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1386,-2.1719,-.6986;-.7451,.9507,2.1706;-3.2273,-1.198,2.0204;-2.1327,-.0259,.9633;1.137,.7574,-2.0488;-1.302,-.7157,-.225;-2.8381,1.1782,.1976;-.6288,2.1343,-1.8194;.7626,1.5919,-.0404;1.8568,.7483,.072;.0447,2.1726,1.0477;2.0722,.2408,-1.1969;.3058,1.5603,-1.3304;2.6591,.3794,1.1295;3.0645,-.6575,-1.4926;3.6791,-.5306,.8642;3.8658,-1.0327,-.4171;-.5316,-1.9159,.0003;-4.1073,1.0308,-.4815;-.2986,-2.5927,-1.3244;-4.0059,.2163,-1.7465;.7254,2.7273,1.6929;-.6953,2.8706,.6678;2.5177,.7658,2.129;3.2087,-1.0493,-2.4897;4.3278,-.8475,1.6687;.4112,-1.6448,.4796;-1.0761,-2.5777,.6768;-4.8319,.5994,.2113;-4.4146,2.0511,-.6987;.226,-1.9474,-2.0282;.3161,-3.4782,-1.1626;-1.2365,-2.9132,-1.7777;-3.2334,.603,-2.4103;-3.8063,-.8364,-1.5478;-4.9584,.2752,-2.2722; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5997578/Gau-2689036.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5997578/" chk=/home/apulgar/almacen/pesticidas/G1_new/Phosalone/gaussian/water/CONF64/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 Phosalone CONF64 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 35 32 32 31 16 16 16 16 14 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 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 1 0 0 0 0 2 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 -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 1 2 2 3 4 4 5 5 6 7 8 9 9 9 10 10 11 11 12 14 14 15 15 16 16 18 18 18 19 19 19 20 20 20 21 21 21 17 4 11 4 6 7 12 13 18 19 13 10 11 13 12 14 22 23 15 16 24 17 25 17 26 20 27 28 21 29 30 31 32 33 34 35 36 1.7312 2.0825 1.8379 1.9208 1.6056 1.5918 1.3665 1.3608 1.4439 1.447 1.2008 1.3862 1.427 1.3689 1.3835 1.3777 1.0896 1.0858 1.3708 1.3924 1.0809 1.3927 1.0809 1.3888 1.0809 1.5057 1.0918 1.0919 1.5079 1.0914 1.0874 1.0895 1.09 1.0899 1.0894 1.0897 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 2 3 3 6 12 4 4 10 10 11 9 9 12 2 2 2 9 9 22 5 5 10 5 5 8 10 10 16 12 12 17 14 14 17 1 1 15 6 6 6 20 20 27 7 7 7 21 21 29 18 18 18 31 31 32 19 19 19 34 34 35 2 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 11 3 6 7 6 7 7 13 18 19 11 13 13 12 14 14 9 22 23 22 23 23 10 15 15 8 9 9 16 24 24 17 25 25 17 26 26 15 16 16 20 27 28 27 28 28 21 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 104.1203 110.2931 106.6053 102.672 116.108 118.2797 101.4343 108.1815 121.1788 122.5087 125.6531 109.0144 124.061 105.769 133.227 121.003 114.2985 104.1909 110.3775 110.1466 109.7331 107.7959 109.0589 127.4935 123.4345 122.8523 107.8946 129.2305 117.0885 122.5418 120.3695 115.2382 122.2092 122.5518 120.6989 119.3007 120.0002 118.3375 119.1298 122.5326 108.5993 108.8306 109.5358 111.3628 110.4801 108.0039 112.9338 108.9504 104.2466 111.3228 110.9896 108.0628 112.1219 108.7736 111.403 107.7902 108.6554 107.9478 111.5424 112.4068 108.469 108.9111 107.8602 107.4686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 4 4 4 2 3 7 2 3 6 13 13 12 12 4 4 4 4 4 4 11 11 13 13 10 10 10 13 13 13 10 10 11 11 9 9 14 14 9 9 12 12 5 5 10 10 10 10 24 24 12 12 25 25 14 14 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 4 4 4 11 11 11 6 6 6 7 7 7 12 12 13 13 18 18 18 19 19 19 10 10 10 10 11 11 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 3 6 7 9 22 23 18 18 18 19 19 19 10 15 8 9 20 27 28 21 29 30 12 14 12 14 2 22 23 2 22 23 5 8 5 8 5 15 5 15 16 24 16 24 17 25 17 25 17 26 17 26 1 16 1 16 1 15 1 15 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -172.7124 60.4266 -45.7792 -63.2305 176.5071 61.0255 75.5893 -47.7218 -177.3211 -162.8954 -41.2524 86.9643 -1.6158 177.0886 -178.823 2.761 159.4261 -79.185 38.6878 -71.6667 52.5786 167.7551 169.3516 -10.2851 1.8636 -177.7731 -61.3811 55.5005 174.0197 104.3047 -138.8137 -20.2945 -2.8877 178.8301 -170.6194 11.0985 -0.1526 -178.9207 179.5386 0.7704 178.9753 -0.863 -0.6168 179.545 -178.8515 0.8165 -0.319 179.349 0.0782 -179.7825 179.9202 0.0594 179.6289 -0.2384 -0.0379 -179.9051 -179.5066 0.3596 0.3531 -179.7807 58.6841 177.7962 -63.335 -61.1383 57.9738 176.8426 178.8375 -62.0504 56.8184 -53.0279 69.6327 -171.6794 -175.9632 -53.3026 65.3852 63.6221 -173.7173 -55.0295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 605 A 584 A 935 605 2504.3873959245 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 584 RedAO= T EigKep= 1.69D-06 NBF= 584 NBsUse= 582 1.00D-06 EigRej= 7.34D-07 NBFU= 582 Berny optimization. local minimum Step number 16 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00330 0.00658 0.00690 0.00805 0.01177 0.01856 0.01958 0.02119 0.02191 0.02210 0.02215 0.02236 0.02256 0.02315 0.02349 0.02376 0.02555 0.02885 0.02936 0.04612 0.05149 0.05442 0.05564 0.05700 0.05739 0.05796 0.05959 0.06026 0.06258 0.07375 0.07947 0.11302 0.11698 0.11826 0.12963 0.13417 0.13799 0.14104 0.14815 0.15376 0.15759 0.15976 0.16000 0.16003 0.16010 0.16025 0.16061 0.16141 0.16255 0.18821 0.22026 0.22500 0.22646 0.23003 0.23579 0.24080 0.24414 0.24705 0.24756 0.24981 0.25006 0.25545 0.26466 0.27338 0.29881 0.31586 0.31809 0.32747 0.33009 0.34527 0.34629 0.34672 0.34814 0.34823 0.34852 0.34926 0.35025 0.35109 0.35160 0.35295 0.35466 0.35882 0.35903 0.35983 0.37204 0.39788 0.40694 0.41326 0.43253 0.43923 0.45388 0.46052 0.47320 0.47779 0.48846 0.49901 0.50696 0.51212 0.52093 0.52667 1.04212 1.54179 -6.48623618e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 3.33539 4.00162 3.52490 3.69155 3.05043 3.02738 2.61788 2.61793 2.77235 2.78459 2.28375 2.64386 2.72073 2.60153 2.62758 2.61553 2.05952 2.05291 2.60064 2.64369 2.04356 2.64210 2.04250 2.63521 2.04454 2.85422 2.06371 2.06310 2.85919 2.06347 2.05727 2.06168 2.06606 2.06447 2.06310 2.06233 2.06723 1.79261 1.94632 1.86733 1.77773 2.02421 2.05980 1.76095 1.87843 2.14299 2.16087 2.20720 1.90606 2.15134 1.85029 2.31981 2.11289 2.00455 1.80704 1.91272 1.92391 1.89714 1.91632 1.90619 2.22178 2.15483 2.13983 1.88270 2.26029 2.04398 2.13036 2.10884 2.00689 2.13348 2.14277 2.10141 2.08901 2.09276 2.06199 2.07486 2.14633 1.87461 1.88210 1.89713 1.95507 1.94569 1.90709 1.95870 1.88714 1.80035 1.95827 1.95061 1.90106 1.93846 1.90202 1.93132 1.89345 1.90240 1.89531 1.93413 1.94864 1.89205 1.90146 1.89544 1.89090 -3.03243 1.02037 -0.81975 -1.14383 3.04091 0.99723 1.32292 -0.86107 -3.10819 -2.95106 -0.81432 1.40967 -0.02622 3.08628 -3.12546 0.04291 2.86001 -1.31301 0.75259 -1.32911 0.83998 2.85185 2.96690 -0.15324 0.02739 -3.09275 -1.03541 0.99723 3.09835 1.87752 -2.37302 -0.27190 -0.04391 3.12691 -2.99124 0.17959 -0.00046 -3.11432 3.12278 0.00893 3.11299 -0.02453 -0.00452 3.14114 -3.11406 0.01789 -0.00539 3.12655 -0.00259 -3.13981 3.13499 -0.00223 3.13589 -0.00203 0.00400 -3.13392 -3.13184 0.00606 0.00537 -3.13992 1.01846 3.10340 -1.09691 -1.04506 1.03988 3.12275 3.09494 -1.10330 0.97957 -0.94906 1.17401 -3.02756 -3.07813 -0.95506 1.12655 1.06377 -3.09635 -1.01474 -0.00002 0.00000 -0.00002 -0.00002 -0.00000 -0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00012 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -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 0.00001 0.00000 -0.00003 0.00001 0.00001 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-0.00004 -0.00026 0.00004 -0.00018 -0.00005 -0.00000 -0.00004 0.00000 0.00002 -0.00003 0.00001 -0.00004 0.00002 0.00006 -0.00003 0.00000 -0.00000 -0.00003 0.00005 0.00002 0.00006 0.00004 0.00003 0.00001 -0.00005 -0.00003 -0.00002 -0.00000 -0.00002 -0.00002 -0.00004 -0.00000 0.00000 -0.00002 -0.00008 -0.00008 -0.00010 -0.00035 -0.00034 -0.00038 -0.00028 -0.00027 -0.00030 -0.00037 -0.00035 -0.00039 3.33536 4.00170 3.52494 3.69151 3.05042 3.02731 2.61782 2.61796 2.77241 2.78458 2.28373 2.64388 2.72071 2.60155 2.62759 2.61553 2.05952 2.05290 2.60065 2.64369 2.04356 2.64209 2.04251 2.63521 2.04454 2.85419 2.06370 2.06310 2.85917 2.06347 2.05727 2.06167 2.06606 2.06447 2.06311 2.06234 2.06723 1.79248 1.94640 1.86733 1.77766 2.02419 2.05981 1.76093 1.87844 2.14297 2.16096 2.20720 1.90605 2.15132 1.85029 2.31981 2.11290 2.00456 1.80707 1.91264 1.92394 1.89717 1.91631 1.90621 2.22177 2.15482 2.13981 1.88269 2.26032 2.04398 2.13037 2.10882 2.00691 2.13347 2.14277 2.10140 2.08901 2.09276 2.06199 2.07486 2.14632 1.87461 1.88206 1.89708 1.95511 1.94569 1.90712 1.95861 1.88713 1.80036 1.95828 1.95065 1.90109 1.93849 1.90201 1.93132 1.89344 1.90239 1.89530 1.93416 1.94863 1.89206 1.90147 1.89544 1.89087 -3.03241 1.02036 -0.81972 -1.14375 3.04093 0.99728 1.32277 -0.86132 -3.10841 -2.95073 -0.81393 1.41001 -0.02620 3.08626 -3.12525 0.04292 2.85989 -1.31310 0.75250 -1.32912 0.83992 2.85182 2.96687 -0.15327 0.02744 -3.09270 -1.03539 0.99732 3.09847 1.87746 -2.37302 -0.27188 -0.04395 3.12666 -2.99120 0.17941 -0.00051 -3.11432 3.12274 0.00894 3.11301 -0.02457 -0.00451 3.14110 -3.11403 0.01795 -0.00542 3.12656 -0.00260 -3.13984 3.13504 -0.00221 3.13595 -0.00198 0.00403 -3.13391 -3.13188 0.00603 0.00535 -3.13992 1.01844 3.10338 -1.09695 -1.04506 1.03988 3.12274 3.09486 -1.10338 0.97947 -0.94941 1.17367 -3.02794 -3.07841 -0.95532 1.12625 1.06340 -3.09670 -1.01513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000013 0.000959 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.078198e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 5 5 6 7 8 9 9 9 10 10 11 11 12 14 14 15 15 16 16 18 18 18 19 19 19 20 20 20 21 21 21 17 4 11 4 6 7 12 13 18 19 13 10 11 13 12 14 22 23 15 16 24 17 25 17 26 20 27 28 21 29 30 31 32 33 34 35 36 1.765 2.1176 1.8653 1.9535 1.6142 1.602 1.3853 1.3853 1.4671 1.4735 1.2085 1.3991 1.4397 1.3767 1.3905 1.3841 1.0899 1.0864 1.3762 1.399 1.0814 1.3981 1.0808 1.3945 1.0819 1.5104 1.0921 1.0917 1.513 1.0919 1.0887 1.091 1.0933 1.0925 1.0917 1.0913 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 2 2 2 3 3 6 12 4 4 10 10 11 9 9 12 2 2 2 9 9 22 5 5 10 5 5 8 10 10 16 12 12 17 14 14 17 1 1 15 6 6 6 20 20 27 7 7 7 21 21 29 18 18 18 31 31 32 19 19 19 34 34 35 2 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 11 3 6 7 6 7 7 13 18 19 11 13 13 12 14 14 9 22 23 22 23 23 10 15 15 8 9 9 16 24 24 17 25 25 17 26 26 15 16 16 20 27 28 27 28 28 21 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 102.7089 111.5158 106.99 101.8563 115.9789 118.0181 100.8947 107.6262 122.7841 123.8085 126.463 109.209 123.2624 106.014 132.9152 121.06 114.8524 103.5356 109.5909 110.2317 108.6983 109.7972 109.2168 127.2985 123.4629 122.6032 107.8707 129.5048 117.1113 122.0607 120.8276 114.9865 122.2394 122.7717 120.4017 119.6917 119.9061 118.1434 118.8806 122.9756 107.4071 107.8365 108.6976 112.0172 111.4798 109.2682 112.225 108.1254 103.1523 112.2004 111.7614 108.9229 111.0654 108.9779 110.6563 108.4869 108.9996 108.5934 110.8174 111.649 108.4065 108.9459 108.6008 108.3405 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 4 4 4 2 3 7 2 3 6 13 13 12 12 4 4 4 4 4 4 11 11 13 13 10 10 10 13 13 13 10 10 11 11 9 9 14 14 9 9 12 12 5 5 10 10 10 10 24 24 12 12 25 25 14 14 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 4 4 4 11 11 11 6 6 6 7 7 7 12 12 13 13 18 18 18 19 19 19 10 10 10 10 11 11 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 3 6 7 9 22 23 18 18 18 19 19 19 10 15 8 9 20 27 28 21 29 30 12 14 12 14 2 22 23 2 22 23 5 8 5 8 5 15 5 15 16 24 16 24 17 25 17 25 17 26 17 26 1 16 1 16 1 15 1 15 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 -173.7455 58.463 -46.9683 -65.5367 174.2314 57.1373 75.7977 -49.3357 -178.0862 -169.0832 -46.6569 80.7679 -1.5022 176.831 -179.0758 2.4583 163.8665 -75.23 43.1204 -76.1527 48.1272 163.3988 169.9907 -8.7797 1.5692 -177.2013 -59.3247 57.1372 177.5225 107.5741 -135.964 -15.5787 -2.516 179.159 -171.3853 10.2896 -0.0265 -178.4372 178.9224 0.5117 178.3614 -1.4055 -0.2589 179.9741 -178.4222 1.0251 -0.3089 179.1384 -0.1486 -179.8978 179.6214 -0.1278 179.6734 -0.1161 0.2294 -179.5602 -179.441 0.347 0.3076 -179.9043 58.3537 177.8119 -62.8481 -59.8776 59.5806 178.9205 177.3271 -63.2147 56.1253 -54.3769 67.2661 -173.4666 -176.3637 -54.7206 64.5467 60.9494 -177.4076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0497531117 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.6894609999999 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C12H15ClNO4PS2 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 0 352.6894609999999 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0.4075475 0.1434550 0.1388326 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= 600 600 600 600 600 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 584 RedAO= T EigKep= 1.80D-06 NBF= 584 NBsUse= 582 1.00D-06 EigRej= 7.89D-07 NBFU= 582 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= 599 599 599 599 599 MxSgAt= 36 MxSgA2= 36. 1 1.31132154e+00 2.25841309e-01 7.14895193e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 16 16 15 8 8 8 8 7 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 0.011191737 -0.009971672 -0.002269644 0.003311135 0.001176381 0.013375570 -0.010899143 -0.010722972 0.008895793 0.004286581 0.004086137 -0.000755439 0.000049332 -0.005373899 -0.017114528 -0.002330452 0.003985668 -0.006455011 0.004358548 0.004423435 0.000402431 -0.013107318 0.008087193 -0.006629514 0.000154390 0.003785750 0.002084113 0.004386197 -0.000963599 0.002562936 -0.001116381 0.009102793 0.001539601 0.006889065 -0.005348363 0.002108349 -0.001239008 0.003267761 0.004780287 -0.000005402 0.001216187 0.005797358 0.000438437 -0.001623376 -0.005584724 0.002555558 -0.000688952 0.004990577 -0.005598824 0.004669981 0.000833137 0.006620510 -0.009904734 0.002112954 -0.010728310 0.001533469 -0.004888766 0.000986340 -0.001361741 -0.003327533 -0.000064758 -0.002138272 -0.003410511 0.001069109 -0.000832421 0.001050917 -0.001313366 -0.001226067 -0.002101388 -0.000858066 0.000551118 0.000191767 -0.000249758 -0.000026907 -0.000208218 0.000767430 -0.000574274 0.000296118 0.000434996 0.001871894 -0.000081198 -0.001145209 0.000298600 0.000011715 -0.000013569 -0.000260126 0.001307044 0.000801516 0.001739947 0.000187134 0.000755687 0.002589606 -0.000050677 0.001436575 -0.001942724 0.000667226 -0.002269663 0.000294727 -0.000116488 0.002047432 0.001134278 -0.000149658 0.001276760 -0.001226602 0.001016578 -0.002878107 0.000371774 -0.001068310 0.017114528 0.004570343 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2420.37583368160 -2420.37584586690 -0.000012185295 -2420.37584584564 0.000000021257 -2420.37584609949 -0.000000253854 -2420.37584610576 -0.000000006262 -2420.37584610706 -0.000000001308 -2420.37584610718 -0.000000000112 -2420.37584610728 -0.000000000106 -2420.37584610736 -0.000000000082 -2420.37584611 9 2.414311699308e+03 -1.068193969759e+04 3.365707806393e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323877372 LenY= 11323510742 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) PT55075.800S Sat Feb 3 06:11:04 2024 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 Cl S S P O O O O N 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 0.398381 0.314283 -0.301460 -0.257199 -0.091841 0.009731 -0.010731 -0.424758 0.119862 0.532808 -0.791364 -0.362573 0.277394 -0.243858 -0.560510 -0.581445 0.514698 -0.138957 -0.266716 -0.598550 -0.508406 0.277420 0.286484 0.181291 0.192997 0.189645 0.214798 0.204952 0.203783 0.193639 0.163022 0.176929 0.169876 0.168523 0.176749 0.171102 -0.00000 -101.56223 -88.87181 -88.81891 -77.19939 -19.21101 -19.16475 -19.16417 -19.13242 -14.39656 -10.35316 -10.26125 -10.25892 -10.25030 -10.23934 -10.23273 -10.23037 -10.20329 -10.20039 -10.19606 -10.15931 -10.15875 -9.47679 -7.95854 -7.90677 -7.24132 -7.23166 -7.23134 -6.68140 -5.92234 -5.91855 -5.91239 -5.87115 -5.86358 -5.86319 -4.84347 -4.84306 -4.84171 -1.16039 -1.08528 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0.84023 0.84226 0.84680 0.85659 0.86184 0.86296 0.86867 0.87885 0.88182 0.88682 0.89438 0.89537 0.91909 0.92507 0.92802 0.93219 0.93569 0.93946 0.95034 0.95432 0.96135 0.96821 0.98062 0.98626 0.99300 0.99490 1.01975 1.02039 1.02962 1.03883 1.04258 1.06689 1.07273 1.08830 1.10042 1.10678 1.11740 1.12888 1.13253 1.14101 1.15033 1.15064 1.16399 1.17113 1.18648 1.19999 1.21093 1.22458 1.23267 1.24547 1.25431 1.25974 1.27119 1.27269 1.28214 1.28695 1.30192 1.30337 1.31800 1.32360 1.34169 1.38089 1.38832 1.41192 1.42851 1.44033 1.45087 1.46424 1.47791 1.49511 1.50260 1.51515 1.53849 1.54152 1.55330 1.55779 1.56263 1.57162 1.58551 1.58704 1.60384 1.60635 1.61109 1.61892 1.62477 1.62986 1.63772 1.64082 1.64324 1.64971 1.66098 1.66990 1.67202 1.68082 1.69724 1.69779 1.71213 1.72233 1.72645 1.73243 1.73976 1.74719 1.76075 1.78568 1.78970 1.79552 1.80465 1.81233 1.81642 1.83311 1.84075 1.85360 1.86951 1.87677 1.88458 1.88826 1.89736 1.90486 1.91289 1.91850 1.93054 1.94550 1.95043 1.97027 1.97681 1.99134 1.99418 2.00265 2.01296 2.01421 2.04387 2.05999 2.08024 2.08550 2.08962 2.10128 2.12446 2.13576 2.14150 2.14811 2.16009 2.18887 2.19900 2.20725 2.24665 2.25637 2.28221 2.28457 2.29423 2.31392 2.33692 2.35106 2.36362 2.39139 2.41901 2.46899 2.48204 2.49736 2.50261 2.50538 2.51084 2.52232 2.53348 2.54885 2.56412 2.57675 2.58821 2.59241 2.60651 2.62163 2.62442 2.63331 2.65491 2.65695 2.67027 2.68071 2.68491 2.69657 2.71803 2.72840 2.73911 2.75138 2.75674 2.76902 2.79849 2.79921 2.80825 2.81953 2.83483 2.84202 2.84509 2.85260 2.86181 2.86768 2.87540 2.90499 2.91013 2.91449 2.92617 2.92972 2.96330 2.97358 2.97856 2.98820 2.99906 3.02678 3.05627 3.08130 3.08667 3.09696 3.12981 3.13450 3.15270 3.18130 3.20056 3.20264 3.27099 3.28305 3.30038 3.32173 3.36708 3.37423 3.40574 3.45013 3.50673 3.51587 3.53035 3.62158 3.63825 3.72151 3.75590 3.77553 3.81370 3.82140 3.82992 3.83521 3.84433 3.85021 3.87122 3.95379 3.97692 4.00375 4.03163 4.04799 4.09427 4.19848 4.22015 4.23681 4.24592 4.82054 4.86652 4.98228 5.03318 5.07454 5.09806 5.13135 5.16981 5.19697 5.21900 5.44515 5.45533 5.51805 5.76056 5.93921 7.17146 7.94085 7.98392 9.77915 13.96429 13.99330 14.04641 17.35132 17.36721 17.36824 17.45949 17.47995 17.52013 23.57371 23.84327 23.84957 23.86091 23.88023 23.90657 23.94917 23.98610 24.00707 24.05066 24.09557 24.17076 25.84667 26.12826 26.61807 35.57449 49.90114 49.90864 49.94193 50.04880 163.30316 189.13426 189.18153 215.77160 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 Cl S S P O O O O N 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 0.402192 0.358017 -0.312800 -0.304784 -0.091597 -0.023698 -0.051499 -0.414226 0.133697 0.525903 -0.762052 -0.369641 0.276837 -0.236015 -0.543225 -0.626703 0.521283 -0.138731 -0.183051 -0.592263 -0.556239 0.274634 0.289220 0.184310 0.195573 0.192884 0.216360 0.209159 0.201278 0.194324 0.163989 0.178731 0.171144 0.171142 0.173169 0.172677 -0.00000 1.35006584e+00 1.07852415e-01 7.28963533e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4315 0.2741 1.8528 3.9094 -161.9826 -172.7764 -137.2022 -13.4139 6.3936 -1.0065 -4.6622 -15.4560 20.1182 -13.4139 6.3936 -1.0065 -87.3576 -3.7910 20.2757 39.7658 74.3139 -10.7963 10.4026 10.1486 -1.4267 -7.8016 -7708.8189 -2073.3128 -1566.6284 -289.6193 79.0986 -91.6968 -5.7406 -11.8900 16.5337 -1596.4894 -1520.7594 -583.5694 -80.1469 14.6292 -51.1008 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2420.3758461 4.767E-9 1.24E-5 0.0649013,5.5411422,-5.6060435,1.3179955,12.8370053,10.436141 C01 [X(C12H15Cl1N1O4P1S2)] 1.4845245 0.3846845 0.117909 -0.000012899 0.000005338 -0.000000504 0.000008663 0.000002662 0.000023042 0.000006595 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0.000005004 0.000008678 0.000006239 0.000001138 0.000003937 -0.000004794 -0.000001909 -0.000000074 -0.000008277 -0.000001406 0.000003890 -0.000010440 0.000003793 0.000012784 -0.000005238 0.000003368 0.000003827 -0.000002423 -0.000000644 0.000007685 -0.000001660 352.6894609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;1;9;5;6;7;8;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.199,-2.2165,-.6448;-.7209,1.0012,2.2279;-3.2377,-1.2347,2.1914;-2.1598,-.0445,1.0789;1.127,.6597,-2.0939;-1.3702,-.7422,-.1441;-2.904,1.1514,.3158;-.6694,2.0427,-1.8832;.7458,1.5565,-.085;1.8635,.7251,.0448;.0159,2.1824,.9866;2.0832,.1783,-1.2146;.2783,1.4884,-1.3781;2.6692,.3901,1.1192;3.0862,-.7241,-1.4857;3.7031,-.5217,.8808;3.8913,-1.0582,-.3925;-.547,-1.9447,.0249;-4.154,.9855,-.4466;-.3079,-2.5253,-1.3488;-3.9225,.3266,-1.7888;.6836,2.7999,1.5871;-.7701,2.7987,.5592;2.5132,.8058,2.1052;3.2307,-1.1473,-2.4697;4.3572,-.8142,1.6915;.3844,-1.6468,.5113;-1.0808,-2.6468,.6683;-4.8575,.4249,.1724;-4.5153,2.0067,-.5552;.1839,-1.8014,-2.0003;.3374,-3.403,-1.2564;-1.2509,-2.8328,-1.8067;-3.169,.8694,-2.3627;-3.6039,-.7114,-1.6782;-4.8631,.3403,-2.3471; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization Phosalone CONF64 water EM64L-G16RevC.01 102 C1[X(C12H15ClNO4PS2)] 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 0 352.6894609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;1;9;5;6;7;8;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.199,-2.2165,-.6448;-.7209,1.0012,2.2279;-3.2377,-1.2347,2.1914;-2.1598,-.0445,1.0789;1.127,.6597,-2.0939;-1.3702,-.7422,-.1441;-2.904,1.1514,.3158;-.6694,2.0427,-1.8832;.7458,1.5565,-.085;1.8635,.7251,.0448;.0159,2.1824,.9866;2.0832,.1783,-1.2146;.2783,1.4884,-1.3781;2.6692,.3901,1.1192;3.0862,-.7241,-1.4856;3.7031,-.5217,.8808;3.8913,-1.0582,-.3925;-.547,-1.9447,.0249;-4.154,.9855,-.4466;-.3079,-2.5253,-1.3488;-3.9225,.3266,-1.7888;.6836,2.7999,1.5871;-.7701,2.7987,.5592;2.5132,.8058,2.1052;3.2307,-1.1473,-2.4697;4.3572,-.8142,1.6915;.3844,-1.6468,.5113;-1.0808,-2.6468,.6683;-4.8575,.4249,.1724;-4.5153,2.0067,-.5552;.1839,-1.8014,-2.0003;.3374,-3.403,-1.2564;-1.2509,-2.8328,-1.8067;-3.169,.8694,-2.3627;-3.6039,-.7114,-1.6782;-4.8632,.3403,-2.3471; Optimization Phosalone CONF64 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 35 32 32 31 16 16 16 16 14 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 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 1 0 0 0 0 2 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 14.2400000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new/Phosalone/gaussian/water/CONF64/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 1 2 2 3 4 4 5 5 6 7 8 9 9 9 10 10 11 11 12 14 14 15 15 16 16 18 18 18 19 19 19 20 20 20 21 21 21 17 4 11 4 6 7 12 13 18 19 13 10 11 13 12 14 22 23 15 16 24 17 25 17 26 20 27 28 21 29 30 31 32 33 34 35 36 1.765 2.1176 1.8653 1.9535 1.6142 1.602 1.3853 1.3853 1.4671 1.4735 1.2085 1.3991 1.4397 1.3767 1.3905 1.3841 1.0899 1.0864 1.3762 1.399 1.0814 1.3981 1.0808 1.3945 1.0819 1.5104 1.0921 1.0917 1.513 1.0919 1.0887 1.091 1.0933 1.0925 1.0917 1.0913 1.0939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 2 2 2 3 3 6 12 4 4 10 10 11 9 9 12 2 2 2 9 9 22 5 5 10 5 5 8 10 10 16 12 12 17 14 14 17 1 1 15 6 6 6 20 20 27 7 7 7 21 21 29 18 18 18 31 31 32 19 19 19 34 34 35 2 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 11 3 6 7 6 7 7 13 18 19 11 13 13 12 14 14 9 22 23 22 23 23 10 15 15 8 9 9 16 24 24 17 25 25 17 26 26 15 16 16 20 27 28 27 28 28 21 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 102.7089 111.5158 106.99 101.8563 115.9789 118.0181 100.8947 107.6262 122.7841 123.8085 126.463 109.209 123.2624 106.014 132.9152 121.06 114.8524 103.5356 109.5909 110.2317 108.6983 109.7972 109.2168 127.2985 123.4629 122.6032 107.8707 129.5048 117.1113 122.0607 120.8276 114.9865 122.2394 122.7717 120.4017 119.6917 119.9061 118.1434 118.8806 122.9756 107.4071 107.8365 108.6976 112.0172 111.4798 109.2682 112.225 108.1254 103.1523 112.2004 111.7614 108.9229 111.0654 108.9779 110.6563 108.4869 108.9996 108.5934 110.8174 111.649 108.4065 108.9459 108.6008 108.3405 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 4 4 4 2 3 7 2 3 6 13 13 12 12 4 4 4 4 4 4 11 11 13 13 10 10 10 13 13 13 10 10 11 11 9 9 14 14 9 9 12 12 5 5 10 10 10 10 24 24 12 12 25 25 14 14 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 4 4 4 11 11 11 6 6 6 7 7 7 12 12 13 13 18 18 18 19 19 19 10 10 10 10 11 11 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 3 6 7 9 22 23 18 18 18 19 19 19 10 15 8 9 20 27 28 21 29 30 12 14 12 14 2 22 23 2 22 23 5 8 5 8 5 15 5 15 16 24 16 24 17 25 17 25 17 26 17 26 1 16 1 16 1 15 1 15 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -173.7455 58.463 -46.9683 -65.5367 174.2314 57.1373 75.7977 -49.3357 -178.0862 -169.0832 -46.6569 80.7679 -1.5022 176.831 -179.0758 2.4583 163.8665 -75.23 43.1204 -76.1527 48.1272 163.3988 169.9907 -8.7797 1.5692 -177.2013 -59.3247 57.1372 177.5225 107.5741 -135.964 -15.5787 -2.516 179.159 -171.3853 10.2896 -0.0265 -178.4372 178.9224 0.5117 178.3614 -1.4055 -0.2589 179.9741 -178.4222 1.0251 -0.3089 179.1384 -0.1486 -179.8978 179.6214 -0.1278 179.6734 -0.1161 0.2294 -179.5602 -179.441 0.347 0.3076 -179.9043 58.3537 177.8119 -62.8481 -59.8776 59.5806 178.9205 177.3271 -63.2147 56.1253 -54.3769 67.2661 -173.4666 -176.3637 -54.7206 64.5467 60.9494 -177.4076 -58.1403 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00264 0.00270 0.00344 0.00369 0.00579 0.00712 0.00994 0.01250 0.01602 0.01625 0.01698 0.01896 0.02018 0.02303 0.02421 0.02650 0.02792 0.03109 0.03165 0.04255 0.04268 0.04380 0.04433 0.04462 0.04496 0.04643 0.05126 0.05760 0.05967 0.06509 0.07335 0.09002 0.09338 0.09526 0.10611 0.10943 0.11063 0.11116 0.11661 0.12042 0.12254 0.12374 0.12471 0.12714 0.13141 0.13230 0.14050 0.14526 0.14872 0.15294 0.15745 0.16115 0.16471 0.16579 0.17587 0.18539 0.18790 0.19589 0.19928 0.20614 0.21876 0.23518 0.23893 0.24989 0.25119 0.25581 0.25806 0.26560 0.27895 0.27967 0.29882 0.30677 0.31485 0.31572 0.33190 0.33412 0.33585 0.33640 0.33726 0.33772 0.34252 0.34271 0.34435 0.34723 0.34916 0.35122 0.35667 0.36175 0.36354 0.36458 0.36596 0.37309 0.38370 0.40192 0.40526 0.42145 0.43410 0.46366 0.47622 0.51366 0.81053 1.30017 Angle between quadratic step and forces= 79.38 degrees. 1 2 0.00094111 0.00000056 0.00000027 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 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 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 3.33539 4.00162 3.52490 3.69155 3.05043 3.02738 2.61788 2.61793 2.77235 2.78459 2.28375 2.64386 2.72073 2.60153 2.62758 2.61553 2.05952 2.05291 2.60064 2.64369 2.04356 2.64210 2.04250 2.63521 2.04454 2.85422 2.06371 2.06310 2.85919 2.06347 2.05727 2.06168 2.06606 2.06447 2.06310 2.06233 2.06723 1.79261 1.94632 1.86733 1.77773 2.02421 2.05980 1.76095 1.87843 2.14299 2.16087 2.20720 1.90606 2.15134 1.85029 2.31981 2.11289 2.00455 1.80704 1.91272 1.92391 1.89714 1.91632 1.90619 2.22178 2.15483 2.13983 1.88270 2.26029 2.04398 2.13036 2.10884 2.00689 2.13348 2.14277 2.10141 2.08901 2.09276 2.06199 2.07486 2.14633 1.87461 1.88210 1.89713 1.95507 1.94569 1.90709 1.95870 1.88714 1.80035 1.95827 1.95061 1.90106 1.93846 1.90202 1.93132 1.89345 1.90240 1.89531 1.93413 1.94864 1.89205 1.90146 1.89544 1.89090 -3.03243 1.02037 -0.81975 -1.14383 3.04091 0.99723 1.32292 -0.86107 -3.10819 -2.95106 -0.81432 1.40967 -0.02622 3.08628 -3.12546 0.04291 2.86001 -1.31301 0.75259 -1.32911 0.83998 2.85185 2.96690 -0.15324 0.02739 -3.09275 -1.03541 0.99723 3.09835 1.87752 -2.37302 -0.27190 -0.04391 3.12691 -2.99124 0.17959 -0.00046 -3.11432 3.12278 0.00893 3.11299 -0.02453 -0.00452 3.14114 -3.11406 0.01789 -0.00539 3.12655 -0.00259 -3.13981 3.13499 -0.00223 3.13589 -0.00203 0.00400 -3.13392 -3.13184 0.00606 0.00537 -3.13992 1.01846 3.10340 -1.09691 -1.04506 1.03988 3.12275 3.09494 -1.10330 0.97957 -0.94906 1.17401 -3.02756 -3.07813 -0.95506 1.12655 1.06377 -3.09635 -1.01474 -0.00002 0.00000 -0.00002 -0.00002 -0.00000 -0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00012 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -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 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00003 -0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00023 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00002 0.00004 -0.00006 0.00000 0.00003 -0.00003 0.00004 -0.00000 -0.00004 -0.00002 -0.00003 0.00006 -0.00000 0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00003 -0.00008 0.00004 -0.00000 0.00004 -0.00025 0.00004 0.00005 0.00000 0.00012 0.00004 0.00005 -0.00003 0.00002 -0.00001 0.00000 -0.00003 0.00004 -0.00009 0.00007 0.00000 0.00002 -0.00005 0.00035 0.00036 0.00046 -0.00010 -0.00014 -0.00010 -0.00113 -0.00121 -0.00117 0.00132 0.00147 0.00137 0.00003 -0.00005 0.00023 -0.00002 0.00062 0.00066 0.00066 -0.00019 -0.00032 -0.00023 0.00012 0.00016 0.00003 0.00007 -0.00029 -0.00023 -0.00025 -0.00019 -0.00013 -0.00015 -0.00001 -0.00028 -0.00009 -0.00036 -0.00004 0.00004 -0.00007 0.00000 -0.00001 -0.00010 0.00004 -0.00005 0.00003 0.00007 -0.00006 -0.00001 -0.00003 -0.00006 0.00007 0.00003 0.00007 0.00007 0.00003 0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00004 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0.00036 0.00046 -0.00010 -0.00014 -0.00010 -0.00113 -0.00121 -0.00117 0.00132 0.00147 0.00137 0.00003 -0.00005 0.00023 -0.00002 0.00062 0.00066 0.00066 -0.00019 -0.00032 -0.00023 0.00012 0.00016 0.00003 0.00007 -0.00029 -0.00023 -0.00025 -0.00019 -0.00013 -0.00015 -0.00001 -0.00028 -0.00009 -0.00036 -0.00004 0.00004 -0.00007 0.00000 -0.00001 -0.00010 0.00004 -0.00005 0.00003 0.00007 -0.00006 -0.00001 -0.00003 -0.00006 0.00007 0.00003 0.00007 0.00007 0.00003 0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00001 -0.00004 -0.00008 -0.00008 -0.00013 -0.00081 -0.00083 -0.00090 -0.00068 -0.00071 -0.00077 -0.00083 -0.00085 -0.00092 3.33531 4.00180 3.52494 3.69146 3.05047 3.02726 2.61776 2.61800 2.77244 2.78451 2.28373 2.64389 2.72070 2.60155 2.62760 2.61552 2.05952 2.05291 2.60065 2.64369 2.04356 2.64209 2.04251 2.63522 2.04454 2.85417 2.06370 2.06310 2.85915 2.06347 2.05728 2.06167 2.06607 2.06448 2.06311 2.06235 2.06723 1.79243 1.94642 1.86731 1.77772 2.02416 2.05985 1.76086 1.87844 2.14287 2.16109 2.20719 1.90606 2.15136 1.85027 2.31982 2.11291 2.00457 1.80707 1.91266 1.92391 1.89717 1.91629 1.90624 2.22178 2.15479 2.13981 1.88267 2.26034 2.04398 2.13037 2.10883 2.00694 2.13344 2.14276 2.10142 2.08901 2.09275 2.06200 2.07488 2.14630 1.87462 1.88208 1.89705 1.95511 1.94569 1.90713 1.95845 1.88719 1.80039 1.95827 1.95073 1.90111 1.93851 1.90199 1.93133 1.89345 1.90240 1.89528 1.93417 1.94856 1.89212 1.90147 1.89546 1.89085 -3.03208 1.02073 -0.81929 -1.14394 3.04077 0.99714 1.32179 -0.86228 -3.10936 -2.94974 -0.81284 1.41104 -0.02619 3.08624 -3.12523 0.04289 2.86063 -1.31235 0.75325 -1.32930 0.83966 2.85161 2.96702 -0.15307 0.02742 -3.09268 -1.03570 0.99700 3.09810 1.87733 -2.37315 -0.27205 -0.04392 3.12664 -2.99133 0.17923 -0.00050 -3.11428 3.12271 0.00893 3.11299 -0.02463 -0.00448 3.14109 -3.11402 0.01796 -0.00545 3.12654 -0.00262 -3.13987 3.13505 -0.00220 3.13596 -0.00196 0.00403 -3.13389 -3.13186 0.00603 0.00538 -3.13992 1.01847 3.10341 -1.09695 -1.04505 1.03989 3.12271 3.09487 -1.10338 0.97944 -0.94986 1.17318 -3.02846 -3.07881 -0.95576 1.12578 1.06294 -3.09720 -1.01565 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000013 0.003879 0.000941 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.143829e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 605 A 584 A 584 935 605 95 95 2481.5837593932 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0499515948 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.324699 0.000000 8.954662 3.366669 0.000000 7.863819 2.117564 1.953485 0.000000 5.191697 4.712669 6.403316 4.622200 0.000000 6.751223 3.014534 3.030577 1.614220 3.464542 0.000000 8.827429 2.905946 3.053319 1.602019 4.721926 2.479861 0.000000 7.356090 4.241348 5.825792 3.918124 2.276810 3.357307 3.259345 0.000000 5.863445 2.794565 5.370402 3.515722 2.232694 3.124941 3.693970 2.339325 0.000000 4.500438 3.394363 5.871208 4.224730 2.262854 3.556087 4.794152 3.445086 1.399072 0.000000 6.991173 1.865295 4.869710 3.114696 3.611404 3.428303 3.168334 2.953763 1.439749 2.534661 0.000000 3.970901 4.515711 6.473789 4.828323 1.385323 3.730930 5.306697 3.391091 2.228029 1.390458 3.624310 0.000000 6.202975 3.773523 5.702511 3.785590 1.385349 3.035786 3.620722 1.208507 1.376672 2.262751 2.478372 2.236197 0.000000 4.038022 3.618788 6.219395 4.848626 3.574160 4.381180 5.681983 4.784486 2.551500 1.384077 3.204706 2.415549 3.627523 0.000000 2.719930 5.591227 7.333043 5.878689 2.474587 4.654050 6.530333 4.681649 3.555384 2.436709 4.897657 1.376201 3.576465 2.863649 0.000000 2.727165 4.868880 7.099382 5.885602 4.108641 5.180543 6.839014 5.773609 3.741345 2.374371 4.573752 2.739547 4.568637 1.398982 2.453928 0.000000 1.765013 5.690386 7.584905 6.309361 3.672530 5.276887 7.180530 5.712941 4.101917 2.735588 5.236663 2.339708 4.528834 2.424103 1.398138 1.394493 0.000000 5.791234 3.682624 3.526758 2.706029 3.751535 1.467066 3.902062 4.422111 3.733875 3.597019 4.274905 3.600211 3.799387 4.122153 4.119653 4.562982 4.545153 0.000000 9.887870 4.351918 3.567545 2.713817 5.541488 3.290230 1.473542 3.914610 4.946169 6.043124 4.568852 6.335926 4.556953 7.025779 7.511521 8.109721 8.300987 4.671046 0.000000 5.560261 5.039788 4.773120 3.934110 3.571835 2.399860 4.798842 4.613318 4.400959 4.149925 5.265109 3.611758 4.056328 4.842822 3.844824 5.007355 4.549719 1.510387 5.285071 0.000000 9.538240 5.180675 4.329914 3.386514 5.069659 3.218930 2.479345 3.679272 5.119444 6.082671 5.163126 6.034937 4.377829 7.204912 7.093544 8.123841 8.057503 4.454483 1.513021 4.625192 0.000000 7.108695 2.370379 5.658566 4.053852 4.280947 4.445412 4.147814 3.800952 2.084684 2.841751 1.089852 4.084257 3.267573 3.157276 5.256707 4.544091 5.393775 5.144476 5.552525 6.161153 6.223399 0.000000 7.888692 2.453237 5.002151 3.207081 3.900351 3.659637 2.706701 2.558712 2.062977 3.391190 1.086352 4.260757 2.563052 4.235979 5.609170 5.580134 6.124546 4.778612 3.968669 5.674414 4.643543 1.780431 0.000000 4.889772 3.242363 6.102783 4.859333 4.424404 4.747293 5.715536 5.250385 2.912861 2.161969 3.063228 3.405900 4.194579 1.081406 3.945044 2.162671 3.407663 4.610581 7.141118 5.566380 7.537356 2.755395 4.140301 0.000000 2.889213 6.503769 7.973335 6.547188 2.798613 5.171211 7.118805 5.072537 4.378581 3.420174 5.776495 2.156189 4.105475 3.944437 1.080845 3.440980 2.181510 4.596710 7.948303 3.959413 7.335184 6.206872 6.383669 5.025827 0.000000 2.851888 5.419442 7.622927 6.590759 5.189946 6.014793 7.647241 6.797537 4.671031 3.361478 5.321990 3.821221 5.600133 2.151084 3.423123 1.081922 2.149329 5.301523 8.958231 5.825269 9.053567 5.154328 6.373683 2.489093 4.323798 0.000000 4.984143 3.343732 4.013998 3.059752 3.557826 2.079991 4.322213 4.522867 3.278368 2.833998 3.876212 3.032500 3.662015 3.120736 3.484117 3.523746 3.669064 1.092067 5.333187 2.170387 5.266269 4.584766 4.593240 3.617738 4.151786 4.227242 0.000000 6.430055 3.983681 2.994356 2.846833 4.841144 2.090715 4.227839 5.354498 4.644566 4.519691 4.962423 4.640901 4.809831 4.846500 5.069557 5.239047 5.326463 1.091745 4.886757 2.163512 4.790940 5.798590 5.455463 5.186736 5.539397 5.829015 1.780837 0.000000 10.429649 4.654951 3.074739 2.884405 6.403507 3.690963 2.089209 4.937947 5.722215 6.728913 5.244209 7.082238 5.469147 7.586067 8.195853 8.641875 8.891591 4.921102 1.091944 5.631748 2.174875 6.192426 4.742557 7.629437 8.652842 9.420883 5.646567 4.893272 0.000000 10.592966 4.811909 4.436466 3.525091 6.001429 4.197243 2.021521 4.068936 5.301227 6.533897 4.789555 6.878826 4.891284 7.552085 8.130584 8.717658 8.949385 5.630053 1.088663 6.234654 2.166973 5.678737 3.987010 7.610555 8.579848 9.577376 6.204200 5.911610 1.774415 0.000000 5.211618 5.152790 5.440495 4.249791 2.637287 2.642508 4.859896 3.939418 3.906378 3.658793 4.982047 2.853787 3.349436 4.550867 3.138295 4.724782 4.108818 2.157800 5.384980 1.090994 4.629878 5.855869 5.349982 5.392451 3.151417 5.658645 2.524273 3.071722 5.923907 6.218711 0.000000 5.041536 5.714695 5.419481 4.792592 4.222613 3.351610 5.807021 5.573355 5.112346 4.589505 6.027588 3.984437 4.893256 5.046607 3.845126 4.919150 4.344521 2.133220 6.331448 1.093311 5.686845 6.832379 6.556258 5.809367 3.864161 5.617015 2.492206 2.507537 6.609182 7.301043 1.772580 0.000000 6.582600 5.590926 4.741973 4.114254 4.234893 2.673793 4.807496 4.910670 5.120263 5.077995 5.878755 4.531409 4.603768 5.857851 4.833213 6.091473 5.620608 2.153815 4.985710 1.092472 4.137611 6.854730 6.127213 6.535337 4.833774 6.911021 3.074621 2.487743 5.247582 5.970206 1.777589 1.774965 0.000000 9.082790 5.204262 5.017133 3.701113 4.309457 3.279499 2.706312 2.802596 4.580968 5.580560 4.804681 5.420434 3.638168 6.814489 6.514301 7.725371 7.579264 4.527113 2.157598 4.553896 1.091744 5.845550 4.244340 7.228681 6.710796 8.712867 5.217012 5.090266 3.078226 2.524469 4.301916 5.636691 4.206530 0.000000 8.990260 5.148019 3.921921 3.183007 4.943072 2.709938 2.817067 4.029696 5.157651 5.909715 5.345826 5.774940 4.472191 6.956298 6.692928 7.744505 7.612618 3.710330 2.167619 3.776620 1.091335 6.432259 5.035584 7.350862 6.894134 8.645480 4.644891 3.951916 2.507400 3.078831 3.954697 4.791349 3.170812 1.776680 0.000000 10.520539 6.206913 5.071513 4.381051 6.003978 4.269133 3.404030 4.549867 6.168988 7.149619 6.189658 7.039932 5.356458 8.291771 8.066448 9.194752 9.078379 5.429255 2.128651 5.473449 1.093929 7.231500 5.589616 8.628482 8.230360 10.132000 6.297217 5.685137 2.520920 2.471562 5.493616 6.499811 4.838302 1.774958 1.771726 0.000000 C12H15ClNO4PS2 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 0 352.6894609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;1;9;5;6;7;8;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.519,-.7398,-.8389;-1.2646,-1.155,1.8927;-3.2769,-2.3857,-.5094;-2.2913,-.8033,.0745;1.2366,2.1534,-.3451;-1.2106,-.2175,-.9718;-3.1271,.5193,.4189;-.8006,2.8019,.4378;.3975,1.0361,1.3963;1.6208,.4364,1.0779;-.5892,.5316,2.3155;2.1252,1.1461,-.0062;.1492,2.058,.5079;2.3064,-.6439,1.6056;3.3103,.834,-.6323;3.5185,-.9884,.9978;3.9925,-.261,-.0935;-.2085,-1.0598,-1.6339;-4.1953,1.061,-.4396;.3382,-.2765,-2.8039;-3.6458,1.7733,-1.656;-.1478,.3897,3.3018;-1.4054,1.2459,2.3769;1.9294,-1.2069,2.4484;3.6774,1.3912,-1.4827;4.0881,-1.827,1.3755;.5664,-1.2961,-.9016;-.6889,-1.9839,-1.961;-4.8636,.2405,-.7088;-4.7237,1.7437,.2236;.7749,.6673,-2.4743;1.1174,-.8666,-3.2939;-.4504,-.0689,-3.5309;-2.9322,2.5462,-1.3637;-3.156,1.0798,-2.3417;-4.4782,2.2484,-2.1834; 0.4075475 0.1434550 0.1388326 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= 584 RedAO= T EigKep= 1.80D-06 NBF= 584 NBsUse= 582 1.00D-06 EigRej= 7.89D-07 NBFU= 582 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= 599 597 598 599 599 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2420.37584610740 -2420.37584611 1 2.414311698230e+03 -1.068193969786e+04 3.365707807741e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323877372 LenY= 11323510742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 11100 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 810000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.63D-14 1.00D-09 XBig12= 2.67D+02 6.88D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.63D-14 1.00D-09 XBig12= 4.71D+01 1.22D+00. 108 vectors produced by pass 2 Test12= 4.63D-14 1.00D-09 XBig12= 5.31D-01 7.01D-02. 108 vectors produced by pass 3 Test12= 4.63D-14 1.00D-09 XBig12= 4.09D-03 6.67D-03. 108 vectors produced by pass 4 Test12= 4.63D-14 1.00D-09 XBig12= 1.76D-05 2.89D-04. 99 vectors produced by pass 5 Test12= 4.63D-14 1.00D-09 XBig12= 3.91D-08 1.31D-05. 46 vectors produced by pass 6 Test12= 4.63D-14 1.00D-09 XBig12= 6.25D-11 4.92D-07. 3 vectors produced by pass 7 Test12= 4.63D-14 1.00D-09 XBig12= 9.19D-14 2.95D-08. 2 vectors produced by pass 8 Test12= 4.63D-14 1.00D-09 XBig12= 1.51D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 690 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 340.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 384.923 -27.475 330.178 -17.683 -14.718 306.813 391.492 -25.021 363.912 -14.974 -17.428 332.314 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT34580.700S Sat Feb 3 07:39:21 2024 -101.56223 -88.87181 -88.81891 -77.19939 -19.21101 -19.16475 -19.16417 -19.13242 -14.39656 -10.35316 -10.26125 -10.25892 -10.25030 -10.23934 -10.23273 -10.23037 -10.20329 -10.20039 -10.19606 -10.15931 -10.15875 -9.47679 -7.95854 -7.90677 -7.24132 -7.23166 -7.23134 -6.68140 -5.92233 -5.91855 -5.91239 -5.87115 -5.86358 -5.86319 -4.84347 -4.84306 -4.84171 -1.16039 -1.08528 -1.06517 -1.04317 -0.99567 -0.90541 -0.85291 -0.81603 -0.78446 -0.77962 -0.76198 -0.75197 -0.73781 -0.70035 -0.66067 -0.65590 -0.63926 -0.62685 -0.61718 -0.56785 -0.55481 -0.54824 -0.52751 -0.52455 -0.50290 -0.49510 -0.48073 -0.47981 -0.47193 -0.46872 -0.46621 -0.45045 -0.44461 -0.43286 -0.42667 -0.42110 -0.41686 -0.40810 -0.39744 -0.39337 -0.38624 -0.38327 -0.38190 -0.37645 -0.36265 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49.94193 50.04880 163.30316 189.13426 189.18153 215.77161 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 Cl S S P O O O O N 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 0.402192 0.358018 -0.312800 -0.304785 -0.091597 -0.023698 -0.051499 -0.414227 0.133698 0.525903 -0.762052 -0.369641 0.276838 -0.236015 -0.543225 -0.626703 0.521283 -0.138731 -0.183051 -0.592263 -0.556239 0.274634 0.289220 0.184310 0.195573 0.192884 0.216360 0.209159 0.201278 0.194324 0.163989 0.178731 0.171144 0.171142 0.173169 0.172677 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S S P O O O O N C C C C C C C C C C C C 0.402192 0.358018 -0.312800 -0.304785 -0.091597 -0.023698 -0.051499 -0.414227 0.133698 0.525903 -0.198198 -0.369641 0.276838 -0.051706 -0.347651 -0.433819 0.521283 0.286788 0.212551 -0.078398 -0.039251 0.00000 1.35006608e+00 1.07852620e-01 7.28963685e-01 3.84922615e+02 -2.74749487e+01 3.30178294e+02 -1.76829508e+01 -1.47177589e+01 3.06812685e+02 -4.1399 -0.0008 0.0013 0.0024 4.4143 9.3923 21.1389 31.4805 47.6869 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3115 30.8953 47.4142 62.4997 65.5387 84.7447 94.4401 106.7126 126.1136 135.9675 148.9003 156.7888 166.5741 198.3748 216.0860 231.9689 249.6545 266.3131 278.1760 287.3590 305.8234 322.9096 330.5221 359.1699 372.1286 382.5424 414.8680 423.6063 439.9958 448.7787 506.7485 559.5920 597.8363 604.8292 623.5133 641.7394 681.3831 713.9148 737.6384 740.7360 743.3642 762.5008 769.3543 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Gaussian 16 3-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H15ClNO4PS2)] 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 0 352.6894609999999 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oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosalone/gaussian/water/CONF64/ #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 Phosalone CONF64 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 35 32 32 31 16 16 16 16 14 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 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 1 0 0 0 0 2 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 14.2400000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 605 A 584 A 584 935 605 95 95 2481.5837593932 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0499515948 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.324699 0.000000 8.954662 3.366669 0.000000 7.863819 2.117564 1.953485 0.000000 5.191697 4.712669 6.403316 4.622200 0.000000 6.751223 3.014534 3.030577 1.614220 3.464542 0.000000 8.827429 2.905946 3.053319 1.602019 4.721926 2.479861 0.000000 7.356090 4.241348 5.825792 3.918124 2.276810 3.357307 3.259345 0.000000 5.863445 2.794565 5.370402 3.515722 2.232694 3.124941 3.693970 2.339325 0.000000 4.500438 3.394363 5.871208 4.224730 2.262854 3.556087 4.794152 3.445086 1.399072 0.000000 6.991173 1.865295 4.869710 3.114696 3.611404 3.428303 3.168334 2.953763 1.439749 2.534661 0.000000 3.970901 4.515711 6.473789 4.828323 1.385323 3.730930 5.306697 3.391091 2.228029 1.390458 3.624310 0.000000 6.202975 3.773523 5.702511 3.785590 1.385349 3.035786 3.620722 1.208507 1.376672 2.262751 2.478372 2.236197 0.000000 4.038022 3.618788 6.219395 4.848626 3.574160 4.381180 5.681983 4.784486 2.551500 1.384077 3.204706 2.415549 3.627523 0.000000 2.719930 5.591227 7.333043 5.878689 2.474587 4.654050 6.530333 4.681649 3.555384 2.436709 4.897657 1.376201 3.576465 2.863649 0.000000 2.727165 4.868880 7.099382 5.885602 4.108641 5.180543 6.839014 5.773609 3.741345 2.374371 4.573752 2.739547 4.568637 1.398982 2.453928 0.000000 1.765013 5.690386 7.584905 6.309361 3.672530 5.276887 7.180530 5.712941 4.101917 2.735588 5.236663 2.339708 4.528834 2.424103 1.398138 1.394493 0.000000 5.791234 3.682624 3.526758 2.706029 3.751535 1.467066 3.902062 4.422111 3.733875 3.597019 4.274905 3.600211 3.799387 4.122153 4.119653 4.562982 4.545153 0.000000 9.887870 4.351918 3.567545 2.713817 5.541488 3.290230 1.473542 3.914610 4.946169 6.043124 4.568852 6.335926 4.556953 7.025779 7.511521 8.109721 8.300987 4.671046 0.000000 5.560261 5.039788 4.773120 3.934110 3.571835 2.399860 4.798842 4.613318 4.400959 4.149925 5.265109 3.611758 4.056328 4.842822 3.844824 5.007355 4.549719 1.510387 5.285071 0.000000 9.538240 5.180675 4.329914 3.386514 5.069659 3.218930 2.479345 3.679272 5.119444 6.082671 5.163126 6.034937 4.377829 7.204912 7.093544 8.123841 8.057503 4.454483 1.513021 4.625192 0.000000 7.108695 2.370379 5.658566 4.053852 4.280947 4.445412 4.147814 3.800952 2.084684 2.841751 1.089852 4.084257 3.267573 3.157276 5.256707 4.544091 5.393775 5.144476 5.552525 6.161153 6.223399 0.000000 7.888692 2.453237 5.002151 3.207081 3.900351 3.659637 2.706701 2.558712 2.062977 3.391190 1.086352 4.260757 2.563052 4.235979 5.609170 5.580134 6.124546 4.778612 3.968669 5.674414 4.643543 1.780431 0.000000 4.889772 3.242363 6.102783 4.859333 4.424404 4.747293 5.715536 5.250385 2.912861 2.161969 3.063228 3.405900 4.194579 1.081406 3.945044 2.162671 3.407663 4.610581 7.141118 5.566380 7.537356 2.755395 4.140301 0.000000 2.889213 6.503769 7.973335 6.547188 2.798613 5.171211 7.118805 5.072537 4.378581 3.420174 5.776495 2.156189 4.105475 3.944437 1.080845 3.440980 2.181510 4.596710 7.948303 3.959413 7.335184 6.206872 6.383669 5.025827 0.000000 2.851888 5.419442 7.622927 6.590759 5.189946 6.014793 7.647241 6.797537 4.671031 3.361478 5.321990 3.821221 5.600133 2.151084 3.423123 1.081922 2.149329 5.301523 8.958231 5.825269 9.053567 5.154328 6.373683 2.489093 4.323798 0.000000 4.984143 3.343732 4.013998 3.059752 3.557826 2.079991 4.322213 4.522867 3.278368 2.833998 3.876212 3.032500 3.662015 3.120736 3.484117 3.523746 3.669064 1.092067 5.333187 2.170387 5.266269 4.584766 4.593240 3.617738 4.151786 4.227242 0.000000 6.430055 3.983681 2.994356 2.846833 4.841144 2.090715 4.227839 5.354498 4.644566 4.519691 4.962423 4.640901 4.809831 4.846500 5.069557 5.239047 5.326463 1.091745 4.886757 2.163512 4.790940 5.798590 5.455463 5.186736 5.539397 5.829015 1.780837 0.000000 10.429649 4.654951 3.074739 2.884405 6.403507 3.690963 2.089209 4.937947 5.722215 6.728913 5.244209 7.082238 5.469147 7.586067 8.195853 8.641875 8.891591 4.921102 1.091944 5.631748 2.174875 6.192426 4.742557 7.629437 8.652842 9.420883 5.646567 4.893272 0.000000 10.592966 4.811909 4.436466 3.525091 6.001429 4.197243 2.021521 4.068936 5.301227 6.533897 4.789555 6.878826 4.891284 7.552085 8.130584 8.717658 8.949385 5.630053 1.088663 6.234654 2.166973 5.678737 3.987010 7.610555 8.579848 9.577376 6.204200 5.911610 1.774415 0.000000 5.211618 5.152790 5.440495 4.249791 2.637287 2.642508 4.859896 3.939418 3.906378 3.658793 4.982047 2.853787 3.349436 4.550867 3.138295 4.724782 4.108818 2.157800 5.384980 1.090994 4.629878 5.855869 5.349982 5.392451 3.151417 5.658645 2.524273 3.071722 5.923907 6.218711 0.000000 5.041536 5.714695 5.419481 4.792592 4.222613 3.351610 5.807021 5.573355 5.112346 4.589505 6.027588 3.984437 4.893256 5.046607 3.845126 4.919150 4.344521 2.133220 6.331448 1.093311 5.686845 6.832379 6.556258 5.809367 3.864161 5.617015 2.492206 2.507537 6.609182 7.301043 1.772580 0.000000 6.582600 5.590926 4.741973 4.114254 4.234893 2.673793 4.807496 4.910670 5.120263 5.077995 5.878755 4.531409 4.603768 5.857851 4.833213 6.091473 5.620608 2.153815 4.985710 1.092472 4.137611 6.854730 6.127213 6.535337 4.833774 6.911021 3.074621 2.487743 5.247582 5.970206 1.777589 1.774965 0.000000 9.082790 5.204262 5.017133 3.701113 4.309457 3.279499 2.706312 2.802596 4.580968 5.580560 4.804681 5.420434 3.638168 6.814489 6.514301 7.725371 7.579264 4.527113 2.157598 4.553896 1.091744 5.845550 4.244340 7.228681 6.710796 8.712867 5.217012 5.090266 3.078226 2.524469 4.301916 5.636691 4.206530 0.000000 8.990260 5.148019 3.921921 3.183007 4.943072 2.709938 2.817067 4.029696 5.157651 5.909715 5.345826 5.774940 4.472191 6.956298 6.692928 7.744505 7.612618 3.710330 2.167619 3.776620 1.091335 6.432259 5.035584 7.350862 6.894134 8.645480 4.644891 3.951916 2.507400 3.078831 3.954697 4.791349 3.170812 1.776680 0.000000 10.520539 6.206913 5.071513 4.381051 6.003978 4.269133 3.404030 4.549867 6.168988 7.149619 6.189658 7.039932 5.356458 8.291771 8.066448 9.194752 9.078379 5.429255 2.128651 5.473449 1.093929 7.231500 5.589616 8.628482 8.230360 10.132000 6.297217 5.685137 2.520920 2.471562 5.493616 6.499811 4.838302 1.774958 1.771726 0.000000 C12H15ClNO4PS2 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 0 352.6894609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;1;9;5;6;7;8;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.519,-.7398,-.8389;-1.2646,-1.155,1.8927;-3.2769,-2.3857,-.5094;-2.2913,-.8033,.0745;1.2366,2.1534,-.3451;-1.2106,-.2175,-.9718;-3.1271,.5193,.4189;-.8006,2.8019,.4378;.3975,1.0361,1.3963;1.6208,.4364,1.0779;-.5892,.5316,2.3155;2.1252,1.1461,-.0062;.1492,2.058,.5079;2.3064,-.6439,1.6056;3.3103,.834,-.6323;3.5185,-.9884,.9978;3.9925,-.261,-.0935;-.2085,-1.0598,-1.6339;-4.1953,1.061,-.4396;.3382,-.2765,-2.8039;-3.6458,1.7733,-1.656;-.1478,.3897,3.3018;-1.4054,1.2459,2.3769;1.9294,-1.2069,2.4484;3.6774,1.3912,-1.4827;4.0881,-1.827,1.3755;.5664,-1.2961,-.9016;-.6889,-1.9839,-1.961;-4.8636,.2405,-.7088;-4.7237,1.7437,.2236;.7749,.6673,-2.4743;1.1174,-.8666,-3.2939;-.4504,-.0689,-3.5309;-2.9322,2.5462,-1.3637;-3.156,1.0798,-2.3417;-4.4782,2.2484,-2.1834; 0.4075475 0.1434550 0.1388326 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= 584 RedAO= T EigKep= 1.80D-06 NBF= 584 NBsUse= 582 1.00D-06 EigRej= 7.89D-07 NBFU= 582 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= 599 597 598 599 599 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2420.37584610721 -2420.37584610740 -0.000000000192 -2420.37584610737 0.000000000030 -2420.37584611 3 2.414311698766e+03 -1.068193969727e+04 3.365707806611e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323877372 LenY= 11323510742 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. PT667.700S Sat Feb 3 07:40:47 2024 -101.56223 -88.87181 -88.81891 -77.19939 -19.21101 -19.16475 -19.16417 -19.13242 -14.39656 -10.35316 -10.26125 -10.25892 -10.25030 -10.23934 -10.23273 -10.23037 -10.20329 -10.20039 -10.19606 -10.15931 -10.15875 -9.47679 -7.95854 -7.90677 -7.24132 -7.23166 -7.23134 -6.68140 -5.92233 -5.91855 -5.91239 -5.87115 -5.86358 -5.86319 -4.84347 -4.84306 -4.84171 -1.16039 -1.08528 -1.06517 -1.04317 -0.99567 -0.90541 -0.85291 -0.81603 -0.78446 -0.77962 -0.76198 -0.75197 -0.73781 -0.70035 -0.66067 -0.65590 -0.63926 -0.62685 -0.61718 -0.56785 -0.55481 -0.54824 -0.52751 -0.52455 -0.50290 -0.49510 -0.48073 -0.47981 -0.47193 -0.46872 -0.46621 -0.45045 -0.44461 -0.43286 -0.42667 -0.42110 -0.41686 -0.40810 -0.39744 -0.39337 -0.38624 -0.38327 -0.38190 -0.37645 -0.36265 -0.35501 -0.34669 -0.33699 -0.33103 -0.32758 -0.32427 -0.31409 -0.30990 -0.28133 -0.27119 -0.26003 -0.25393 -0.23814 -0.03748 -0.02651 -0.02105 -0.01636 0.00056 0.00296 0.00893 0.01179 0.01646 0.01810 0.02720 0.02872 0.03090 0.03569 0.03928 0.04226 0.04860 0.05162 0.05424 0.05599 0.06264 0.06477 0.06947 0.07506 0.07765 0.08116 0.08262 0.08509 0.08735 0.09150 0.09365 0.09851 0.10038 0.10397 0.10886 0.11172 0.11571 0.11792 0.12044 0.12154 0.12420 0.12695 0.13066 0.13274 0.13819 0.13935 0.14024 0.14655 0.14989 0.15291 0.15487 0.15631 0.15971 0.16554 0.16712 0.17206 0.17618 0.17921 0.18219 0.18385 0.18550 0.18901 0.19491 0.19958 0.20137 0.20540 0.20651 0.20931 0.21333 0.21475 0.21662 0.21805 0.22170 0.22442 0.22749 0.23015 0.23565 0.23769 0.24253 0.24439 0.25103 0.25158 0.25588 0.25835 0.26059 0.26378 0.26537 0.26919 0.27077 0.27640 0.28023 0.28402 0.28577 0.28888 0.29211 0.29869 0.30079 0.30568 0.31169 0.31813 0.32012 0.32490 0.32692 0.33246 0.33624 0.33853 0.34031 0.34648 0.34742 0.35471 0.36127 0.36319 0.36693 0.37033 0.37835 0.38150 0.38691 0.39229 0.39948 0.40250 0.40867 0.41303 0.41646 0.42458 0.43044 0.43667 0.44431 0.45182 0.46172 0.46376 0.46816 0.47824 0.48180 0.49674 0.50915 0.51256 0.51866 0.52229 0.52930 0.53314 0.54768 0.56054 0.56211 0.57110 0.57440 0.57835 0.59121 0.59454 0.60263 0.60668 0.61698 0.62302 0.63054 0.63707 0.64654 0.64977 0.65159 0.65826 0.66725 0.66915 0.67106 0.68080 0.68263 0.68921 0.69529 0.70490 0.70570 0.70909 0.71612 0.72300 0.73035 0.73450 0.74324 0.74821 0.75079 0.76541 0.76832 0.76907 0.78371 0.79045 0.79214 0.80189 0.80912 0.81839 0.82781 0.83719 0.84023 0.84226 0.84680 0.85659 0.86184 0.86296 0.86867 0.87885 0.88182 0.88682 0.89438 0.89537 0.91909 0.92507 0.92802 0.93219 0.93569 0.93946 0.95034 0.95432 0.96135 0.96821 0.98062 0.98626 0.99300 0.99490 1.01975 1.02039 1.02962 1.03883 1.04258 1.06689 1.07273 1.08830 1.10042 1.10678 1.11740 1.12888 1.13253 1.14101 1.15033 1.15064 1.16399 1.17113 1.18648 1.19999 1.21093 1.22458 1.23267 1.24547 1.25431 1.25974 1.27119 1.27269 1.28214 1.28695 1.30192 1.30337 1.31800 1.32360 1.34169 1.38089 1.38832 1.41192 1.42851 1.44033 1.45087 1.46424 1.47791 1.49511 1.50260 1.51515 1.53849 1.54152 1.55330 1.55779 1.56263 1.57162 1.58551 1.58704 1.60384 1.60635 1.61109 1.61892 1.62477 1.62986 1.63772 1.64082 1.64324 1.64971 1.66098 1.66990 1.67202 1.68082 1.69724 1.69779 1.71213 1.72233 1.72645 1.73243 1.73976 1.74719 1.76075 1.78568 1.78970 1.79552 1.80465 1.81233 1.81642 1.83311 1.84075 1.85360 1.86951 1.87677 1.88458 1.88826 1.89736 1.90486 1.91289 1.91850 1.93054 1.94550 1.95043 1.97027 1.97681 1.99134 1.99418 2.00265 2.01296 2.01421 2.04387 2.05999 2.08024 2.08550 2.08962 2.10128 2.12446 2.13576 2.14150 2.14811 2.16009 2.18887 2.19900 2.20725 2.24665 2.25637 2.28221 2.28457 2.29423 2.31392 2.33692 2.35106 2.36362 2.39139 2.41901 2.46899 2.48204 2.49736 2.50261 2.50538 2.51084 2.52232 2.53348 2.54885 2.56412 2.57675 2.58821 2.59241 2.60651 2.62163 2.62442 2.63331 2.65491 2.65695 2.67027 2.68071 2.68491 2.69657 2.71803 2.72840 2.73911 2.75138 2.75674 2.76902 2.79849 2.79921 2.80825 2.81953 2.83483 2.84202 2.84509 2.85260 2.86181 2.86768 2.87540 2.90499 2.91013 2.91449 2.92617 2.92972 2.96330 2.97358 2.97856 2.98820 2.99906 3.02678 3.05627 3.08130 3.08667 3.09696 3.12981 3.13450 3.15270 3.18130 3.20056 3.20264 3.27100 3.28305 3.30038 3.32173 3.36708 3.37423 3.40574 3.45013 3.50673 3.51587 3.53035 3.62158 3.63825 3.72151 3.75590 3.77553 3.81370 3.82140 3.82992 3.83521 3.84433 3.85021 3.87122 3.95379 3.97692 4.00375 4.03163 4.04799 4.09427 4.19848 4.22015 4.23681 4.24592 4.82054 4.86652 4.98228 5.03318 5.07454 5.09806 5.13135 5.16981 5.19697 5.21900 5.44515 5.45533 5.51805 5.76056 5.93921 7.17146 7.94085 7.98392 9.77915 13.96429 13.99330 14.04641 17.35132 17.36721 17.36824 17.45949 17.47995 17.52013 23.57371 23.84327 23.84957 23.86091 23.88023 23.90657 23.94917 23.98610 24.00707 24.05066 24.09557 24.17076 25.84667 26.12826 26.61807 35.57449 49.90114 49.90864 49.94193 50.04880 163.30316 189.13426 189.18153 215.77161 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 Cl S S P O O O O N 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 0.402192 0.358018 -0.312800 -0.304784 -0.091597 -0.023698 -0.051499 -0.414227 0.133697 0.525903 -0.762052 -0.369641 0.276837 -0.236015 -0.543225 -0.626703 0.521283 -0.138731 -0.183051 -0.592263 -0.556239 0.274634 0.289220 0.184310 0.195573 0.192884 0.216360 0.209159 0.201278 0.194324 0.163989 0.178731 0.171144 0.171142 0.173169 0.172677 -0.00000 3.4315 0.2741 1.8528 3.9094 -161.9826 -172.7764 -137.2022 -13.4139 6.3936 -1.0065 -4.6622 -15.4560 20.1182 -13.4139 6.3936 -1.0065 -87.3576 -3.7910 20.2757 39.7658 74.3139 -10.7963 10.4026 10.1486 -1.4267 -7.8016 -7708.8189 -2073.3128 -1566.6284 -289.6193 79.0986 -91.6968 -5.7406 -11.8900 16.5337 -1596.4894 -1520.7594 -583.5694 -80.1469 14.6292 -51.1008 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2024-02-03T00:00:00.000 0 Wavefunction Phosalone CONF64 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2420.3758461 RMSD=4.388e-10 Dipole=1.4845246,0.3846845,0.117909 Quadrupole=0.0649008,5.5411424,-5.6060432,1.317997,12.8370046,10.4361416 PG=C01 [X(C12H15Cl1N1O4P1S2)] 0 5.1990004476 -2.2164871806 -0.6447631039 0 -0.7209212331 1.0011650101 2.2279457323 0 -3.23771444 -1.2346520394 2.1913986165 0 -2.1597566992 -0.0445247532 1.0788750617 0 1.1269739682 0.6597015128 -2.0938522817 0 -1.3702327725 -0.7422095999 -0.1440693973 0 -2.9039518463 1.1514482091 0.3157967455 0 -0.6693633151 2.0426925694 -1.8832096606 0 0.7457950156 1.5565293672 -0.0850404349 0 1.8635080746 0.7251042223 0.0447799947 0 0.015886078 2.182443721 0.9865667992 0 2.0832156078 0.1783358273 -1.214642716 0 0.2783091696 1.4883610839 -1.3781127104 0 2.6691839541 0.3900792194 1.119169771 0 3.0862249763 -0.7241366774 -1.4856503701 0 3.7031273414 -0.5216788511 0.8808251461 0 3.8913230519 -1.058208703 -0.3924891096 0 -0.5469603327 -1.9446879461 0.0249001576 0 -4.1539769465 0.9854677714 -0.4465763205 0 -0.3078591728 -2.5252840374 -1.3487840844 0 -3.9225201574 0.3265635748 -1.7887776816 0 0.6836392674 2.7998527611 1.5871408029 0 -0.7700596664 2.7987182768 0.5591856456 0 2.5132211138 0.8057584867 2.10523527 0 3.2307376869 -1.1472779055 -2.4696699288 0 4.3571747574 -0.8141950545 1.6915103742 0 0.3843565837 -1.6468277903 0.5112513541 0 -1.0808381355 -2.6467929578 0.668273615 0 -4.8574915216 0.4248709511 0.172406683 0 -4.5153202214 2.0066505171 -0.5552192186 0 0.183901394 -1.8014252544 -2.000295923 0 0.3374064486 -3.4030248789 -1.2564182542 0 -1.250861561 -2.8328259366 -1.8066709512 0 -3.1689730693 0.8694129074 -2.362699746 0 -3.6039214181 -0.71135375 -1.6781637623 0 -4.8631496731 0.3402633424 -2.3470863444 Gaussian 16 3-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H15ClNO4PS2)] 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 0 352.6894609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;1;9;5;6;7;8;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.199,-2.2165,-.6448;-.7209,1.0012,2.2279;-3.2377,-1.2347,2.1914;-2.1598,-.0445,1.0789;1.127,.6597,-2.0939;-1.3702,-.7422,-.1441;-2.904,1.1514,.3158;-.6694,2.0427,-1.8832;.7458,1.5565,-.085;1.8635,.7251,.0448;.0159,2.1824,.9866;2.0832,.1783,-1.2146;.2783,1.4884,-1.3781;2.6692,.3901,1.1192;3.0862,-.7241,-1.4856;3.7031,-.5217,.8808;3.8913,-1.0582,-.3925;-.547,-1.9447,.0249;-4.154,.9855,-.4466;-.3079,-2.5253,-1.3488;-3.9225,.3266,-1.7888;.6836,2.7999,1.5871;-.7701,2.7987,.5592;2.5132,.8058,2.1052;3.2307,-1.1473,-2.4697;4.3572,-.8142,1.6915;.3844,-1.6468,.5113;-1.0808,-2.6468,.6683;-4.8575,.4249,.1724;-4.5153,2.0067,-.5552;.1839,-1.8014,-2.0003;.3374,-3.403,-1.2564;-1.2509,-2.8328,-1.8067;-3.169,.8694,-2.3627;-3.6039,-.7114,-1.6782;-4.8632,.3403,-2.3471; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosalone/gaussian/water/CONF64/ #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 Phosalone CONF64 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 35 32 32 31 16 16 16 16 14 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 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 1 0 0 0 0 2 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 14.2400000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 605 A 584 A 584 935 605 95 95 2481.5837593932 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0499515948 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.324699 0.000000 8.954662 3.366669 0.000000 7.863819 2.117564 1.953485 0.000000 5.191697 4.712669 6.403316 4.622200 0.000000 6.751223 3.014534 3.030577 1.614220 3.464542 0.000000 8.827429 2.905946 3.053319 1.602019 4.721926 2.479861 0.000000 7.356090 4.241348 5.825792 3.918124 2.276810 3.357307 3.259345 0.000000 5.863445 2.794565 5.370402 3.515722 2.232694 3.124941 3.693970 2.339325 0.000000 4.500438 3.394363 5.871208 4.224730 2.262854 3.556087 4.794152 3.445086 1.399072 0.000000 6.991173 1.865295 4.869710 3.114696 3.611404 3.428303 3.168334 2.953763 1.439749 2.534661 0.000000 3.970901 4.515711 6.473789 4.828323 1.385323 3.730930 5.306697 3.391091 2.228029 1.390458 3.624310 0.000000 6.202975 3.773523 5.702511 3.785590 1.385349 3.035786 3.620722 1.208507 1.376672 2.262751 2.478372 2.236197 0.000000 4.038022 3.618788 6.219395 4.848626 3.574160 4.381180 5.681983 4.784486 2.551500 1.384077 3.204706 2.415549 3.627523 0.000000 2.719930 5.591227 7.333043 5.878689 2.474587 4.654050 6.530333 4.681649 3.555384 2.436709 4.897657 1.376201 3.576465 2.863649 0.000000 2.727165 4.868880 7.099382 5.885602 4.108641 5.180543 6.839014 5.773609 3.741345 2.374371 4.573752 2.739547 4.568637 1.398982 2.453928 0.000000 1.765013 5.690386 7.584905 6.309361 3.672530 5.276887 7.180530 5.712941 4.101917 2.735588 5.236663 2.339708 4.528834 2.424103 1.398138 1.394493 0.000000 5.791234 3.682624 3.526758 2.706029 3.751535 1.467066 3.902062 4.422111 3.733875 3.597019 4.274905 3.600211 3.799387 4.122153 4.119653 4.562982 4.545153 0.000000 9.887870 4.351918 3.567545 2.713817 5.541488 3.290230 1.473542 3.914610 4.946169 6.043124 4.568852 6.335926 4.556953 7.025779 7.511521 8.109721 8.300987 4.671046 0.000000 5.560261 5.039788 4.773120 3.934110 3.571835 2.399860 4.798842 4.613318 4.400959 4.149925 5.265109 3.611758 4.056328 4.842822 3.844824 5.007355 4.549719 1.510387 5.285071 0.000000 9.538240 5.180675 4.329914 3.386514 5.069659 3.218930 2.479345 3.679272 5.119444 6.082671 5.163126 6.034937 4.377829 7.204912 7.093544 8.123841 8.057503 4.454483 1.513021 4.625192 0.000000 7.108695 2.370379 5.658566 4.053852 4.280947 4.445412 4.147814 3.800952 2.084684 2.841751 1.089852 4.084257 3.267573 3.157276 5.256707 4.544091 5.393775 5.144476 5.552525 6.161153 6.223399 0.000000 7.888692 2.453237 5.002151 3.207081 3.900351 3.659637 2.706701 2.558712 2.062977 3.391190 1.086352 4.260757 2.563052 4.235979 5.609170 5.580134 6.124546 4.778612 3.968669 5.674414 4.643543 1.780431 0.000000 4.889772 3.242363 6.102783 4.859333 4.424404 4.747293 5.715536 5.250385 2.912861 2.161969 3.063228 3.405900 4.194579 1.081406 3.945044 2.162671 3.407663 4.610581 7.141118 5.566380 7.537356 2.755395 4.140301 0.000000 2.889213 6.503769 7.973335 6.547188 2.798613 5.171211 7.118805 5.072537 4.378581 3.420174 5.776495 2.156189 4.105475 3.944437 1.080845 3.440980 2.181510 4.596710 7.948303 3.959413 7.335184 6.206872 6.383669 5.025827 0.000000 2.851888 5.419442 7.622927 6.590759 5.189946 6.014793 7.647241 6.797537 4.671031 3.361478 5.321990 3.821221 5.600133 2.151084 3.423123 1.081922 2.149329 5.301523 8.958231 5.825269 9.053567 5.154328 6.373683 2.489093 4.323798 0.000000 4.984143 3.343732 4.013998 3.059752 3.557826 2.079991 4.322213 4.522867 3.278368 2.833998 3.876212 3.032500 3.662015 3.120736 3.484117 3.523746 3.669064 1.092067 5.333187 2.170387 5.266269 4.584766 4.593240 3.617738 4.151786 4.227242 0.000000 6.430055 3.983681 2.994356 2.846833 4.841144 2.090715 4.227839 5.354498 4.644566 4.519691 4.962423 4.640901 4.809831 4.846500 5.069557 5.239047 5.326463 1.091745 4.886757 2.163512 4.790940 5.798590 5.455463 5.186736 5.539397 5.829015 1.780837 0.000000 10.429649 4.654951 3.074739 2.884405 6.403507 3.690963 2.089209 4.937947 5.722215 6.728913 5.244209 7.082238 5.469147 7.586067 8.195853 8.641875 8.891591 4.921102 1.091944 5.631748 2.174875 6.192426 4.742557 7.629437 8.652842 9.420883 5.646567 4.893272 0.000000 10.592966 4.811909 4.436466 3.525091 6.001429 4.197243 2.021521 4.068936 5.301227 6.533897 4.789555 6.878826 4.891284 7.552085 8.130584 8.717658 8.949385 5.630053 1.088663 6.234654 2.166973 5.678737 3.987010 7.610555 8.579848 9.577376 6.204200 5.911610 1.774415 0.000000 5.211618 5.152790 5.440495 4.249791 2.637287 2.642508 4.859896 3.939418 3.906378 3.658793 4.982047 2.853787 3.349436 4.550867 3.138295 4.724782 4.108818 2.157800 5.384980 1.090994 4.629878 5.855869 5.349982 5.392451 3.151417 5.658645 2.524273 3.071722 5.923907 6.218711 0.000000 5.041536 5.714695 5.419481 4.792592 4.222613 3.351610 5.807021 5.573355 5.112346 4.589505 6.027588 3.984437 4.893256 5.046607 3.845126 4.919150 4.344521 2.133220 6.331448 1.093311 5.686845 6.832379 6.556258 5.809367 3.864161 5.617015 2.492206 2.507537 6.609182 7.301043 1.772580 0.000000 6.582600 5.590926 4.741973 4.114254 4.234893 2.673793 4.807496 4.910670 5.120263 5.077995 5.878755 4.531409 4.603768 5.857851 4.833213 6.091473 5.620608 2.153815 4.985710 1.092472 4.137611 6.854730 6.127213 6.535337 4.833774 6.911021 3.074621 2.487743 5.247582 5.970206 1.777589 1.774965 0.000000 9.082790 5.204262 5.017133 3.701113 4.309457 3.279499 2.706312 2.802596 4.580968 5.580560 4.804681 5.420434 3.638168 6.814489 6.514301 7.725371 7.579264 4.527113 2.157598 4.553896 1.091744 5.845550 4.244340 7.228681 6.710796 8.712867 5.217012 5.090266 3.078226 2.524469 4.301916 5.636691 4.206530 0.000000 8.990260 5.148019 3.921921 3.183007 4.943072 2.709938 2.817067 4.029696 5.157651 5.909715 5.345826 5.774940 4.472191 6.956298 6.692928 7.744505 7.612618 3.710330 2.167619 3.776620 1.091335 6.432259 5.035584 7.350862 6.894134 8.645480 4.644891 3.951916 2.507400 3.078831 3.954697 4.791349 3.170812 1.776680 0.000000 10.520539 6.206913 5.071513 4.381051 6.003978 4.269133 3.404030 4.549867 6.168988 7.149619 6.189658 7.039932 5.356458 8.291771 8.066448 9.194752 9.078379 5.429255 2.128651 5.473449 1.093929 7.231500 5.589616 8.628482 8.230360 10.132000 6.297217 5.685137 2.520920 2.471562 5.493616 6.499811 4.838302 1.774958 1.771726 0.000000 C12H15ClNO4PS2 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 0 352.6894609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;1;9;5;6;7;8;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.519,-.7398,-.8389;-1.2646,-1.155,1.8927;-3.2769,-2.3857,-.5094;-2.2913,-.8033,.0745;1.2366,2.1534,-.3451;-1.2106,-.2175,-.9718;-3.1271,.5193,.4189;-.8006,2.8019,.4378;.3975,1.0361,1.3963;1.6208,.4364,1.0779;-.5892,.5316,2.3155;2.1252,1.1461,-.0062;.1492,2.058,.5079;2.3064,-.6439,1.6056;3.3103,.834,-.6323;3.5185,-.9884,.9978;3.9925,-.261,-.0935;-.2085,-1.0598,-1.6339;-4.1953,1.061,-.4396;.3382,-.2765,-2.8039;-3.6458,1.7733,-1.656;-.1478,.3897,3.3018;-1.4054,1.2459,2.3769;1.9294,-1.2069,2.4484;3.6774,1.3912,-1.4827;4.0881,-1.827,1.3755;.5664,-1.2961,-.9016;-.6889,-1.9839,-1.961;-4.8636,.2405,-.7088;-4.7237,1.7437,.2236;.7749,.6673,-2.4743;1.1174,-.8666,-3.2939;-.4504,-.0689,-3.5309;-2.9322,2.5462,-1.3637;-3.156,1.0798,-2.3417;-4.4782,2.2484,-2.1834; 0.4075475 0.1434550 0.1388326 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= 584 RedAO= T EigKep= 1.80D-06 NBF= 584 NBsUse= 582 1.00D-06 EigRej= 7.89D-07 NBFU= 582 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= 599 597 598 599 599 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2420.37584610722 -2420.37584610739 -0.000000000174 -2420.37584610736 0.000000000029 -2420.37584611 3 2.414311698766e+03 -1.068193969727e+04 3.365707806612e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323877372 LenY= 11323510742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7708 259.88 0.1250 0.000 92 97 -0.20323 92 99 0.11475 95 96 0.64094 -2420.20052214 2 Singlet-A 5.1594 240.31 0.1691 0.000 92 96 0.15012 95 96 0.11008 95 97 0.65679 95 99 0.13443 3 Singlet-A 5.2406 236.58 0.0068 0.000 94 96 0.24787 94 98 0.53232 95 98 -0.35047 4 Singlet-A 5.2642 235.52 0.0049 0.000 93 98 0.14122 94 96 0.15194 94 98 0.30213 95 98 0.57533 5 Singlet-A 5.3782 230.53 0.0079 0.000 91 97 0.11376 91 98 -0.11232 94 96 0.38256 94 97 0.46158 94 99 0.27907 6 Singlet-A 5.3969 229.73 0.0839 0.000 92 96 -0.19091 95 96 -0.12873 95 98 0.10680 95 99 0.63452 7 Singlet-A 5.4273 228.45 0.0134 0.000 94 96 0.50927 94 97 -0.30577 94 98 -0.27075 94 99 -0.22599 8 Singlet-A 5.5186 224.66 0.0142 0.000 93 96 0.41292 93 98 0.51298 95 98 -0.12826 9 Singlet-A 5.6035 221.26 0.0019 0.000 93 96 0.27007 95 100 0.48286 95 101 0.39432 10 Singlet-A 5.6230 220.49 0.0092 0.000 93 96 0.48371 93 98 -0.40506 95 100 -0.19032 95 101 -0.15114 PT13697.200S Sat Feb 3 08:09:27 2024 -101.56223 -88.87181 -88.81891 -77.19939 -19.21101 -19.16475 -19.16417 -19.13242 -14.39656 -10.35316 -10.26125 -10.25892 -10.25030 -10.23934 -10.23273 -10.23037 -10.20329 -10.20039 -10.19606 -10.15931 -10.15875 -9.47679 -7.95854 -7.90677 -7.24132 -7.23166 -7.23134 -6.68140 -5.92233 -5.91855 -5.91239 -5.87115 -5.86358 -5.86319 -4.84347 -4.84306 -4.84171 -1.16039 -1.08528 -1.06517 -1.04317 -0.99567 -0.90541 -0.85291 -0.81603 -0.78446 -0.77962 -0.76198 -0.75197 -0.73781 -0.70035 -0.66067 -0.65590 -0.63926 -0.62685 -0.61718 -0.56785 -0.55481 -0.54824 -0.52751 -0.52455 -0.50290 -0.49510 -0.48073 -0.47981 -0.47193 -0.46872 -0.46621 -0.45045 -0.44461 -0.43286 -0.42667 -0.42110 -0.41686 -0.40810 -0.39744 -0.39337 -0.38624 -0.38327 -0.38190 -0.37645 -0.36265 -0.35501 -0.34669 -0.33699 -0.33103 -0.32758 -0.32427 -0.31409 -0.30990 -0.28133 -0.27119 -0.26003 -0.25393 -0.23814 -0.03748 -0.02651 -0.02105 -0.01636 0.00056 0.00296 0.00893 0.01179 0.01646 0.01810 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1.55330 1.55779 1.56263 1.57162 1.58551 1.58704 1.60384 1.60635 1.61109 1.61892 1.62477 1.62986 1.63772 1.64082 1.64324 1.64971 1.66098 1.66990 1.67202 1.68082 1.69724 1.69779 1.71213 1.72233 1.72645 1.73243 1.73976 1.74719 1.76075 1.78568 1.78970 1.79552 1.80465 1.81233 1.81642 1.83311 1.84075 1.85360 1.86951 1.87677 1.88458 1.88826 1.89736 1.90486 1.91289 1.91850 1.93054 1.94550 1.95043 1.97027 1.97681 1.99134 1.99418 2.00265 2.01296 2.01421 2.04387 2.05999 2.08024 2.08550 2.08962 2.10128 2.12446 2.13576 2.14150 2.14811 2.16009 2.18887 2.19900 2.20725 2.24665 2.25637 2.28221 2.28457 2.29423 2.31392 2.33692 2.35106 2.36362 2.39139 2.41901 2.46899 2.48204 2.49736 2.50261 2.50538 2.51084 2.52232 2.53348 2.54885 2.56412 2.57675 2.58821 2.59241 2.60651 2.62163 2.62442 2.63331 2.65491 2.65695 2.67027 2.68071 2.68491 2.69657 2.71803 2.72840 2.73911 2.75138 2.75674 2.76902 2.79849 2.79921 2.80825 2.81953 2.83483 2.84202 2.84509 2.85260 2.86181 2.86768 2.87540 2.90499 2.91013 2.91449 2.92617 2.92972 2.96330 2.97358 2.97856 2.98820 2.99906 3.02678 3.05627 3.08130 3.08667 3.09696 3.12981 3.13450 3.15270 3.18130 3.20056 3.20264 3.27100 3.28305 3.30038 3.32173 3.36708 3.37423 3.40574 3.45013 3.50673 3.51587 3.53035 3.62158 3.63825 3.72151 3.75590 3.77553 3.81370 3.82140 3.82992 3.83521 3.84433 3.85021 3.87122 3.95379 3.97692 4.00375 4.03163 4.04799 4.09427 4.19848 4.22015 4.23681 4.24592 4.82054 4.86652 4.98228 5.03318 5.07454 5.09806 5.13135 5.16981 5.19697 5.21900 5.44515 5.45533 5.51805 5.76056 5.93921 7.17146 7.94085 7.98392 9.77915 13.96429 13.99330 14.04641 17.35132 17.36721 17.36824 17.45949 17.47995 17.52013 23.57371 23.84327 23.84957 23.86091 23.88023 23.90657 23.94917 23.98610 24.00707 24.05066 24.09557 24.17076 25.84667 26.12826 26.61807 35.57449 49.90114 49.90864 49.94193 50.04880 163.30316 189.13426 189.18153 215.77161 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 Cl S S P O O O O N 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 0.402192 0.358018 -0.312800 -0.304784 -0.091597 -0.023698 -0.051499 -0.414227 0.133697 0.525903 -0.762052 -0.369641 0.276837 -0.236015 -0.543225 -0.626703 0.521283 -0.138731 -0.183051 -0.592263 -0.556239 0.274634 0.289220 0.184310 0.195573 0.192884 0.216360 0.209159 0.201278 0.194324 0.163989 0.178731 0.171144 0.171142 0.173169 0.172677 -0.00000 3.4315 0.2741 1.8528 3.9094 -161.9826 -172.7764 -137.2022 -13.4139 6.3936 -1.0065 -4.6622 -15.4560 20.1182 -13.4139 6.3936 -1.0065 -87.3576 -3.7910 20.2757 39.7658 74.3139 -10.7963 10.4026 10.1486 -1.4267 -7.8016 -7708.8189 -2073.3128 -1566.6284 -289.6193 79.0986 -91.6968 -5.7406 -11.8900 16.5337 -1596.4894 -1520.7594 -583.5694 -80.1469 14.6292 -51.1008 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2024-02-03T00:00:00.000 0 Electronic spectrum Phosalone CONF64 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2420.3758461 RMSD=4.377e-10 PG=C01 [X(C12H15Cl1N1O4P1S2)] 0 5.1990004476 -2.2164871806 -0.6447631039 0 -0.7209212331 1.0011650101 2.2279457323 0 -3.23771444 -1.2346520394 2.1913986165 0 -2.1597566992 -0.0445247532 1.0788750617 0 1.1269739682 0.6597015128 -2.0938522817 0 -1.3702327725 -0.7422095999 -0.1440693973 0 -2.9039518463 1.1514482091 0.3157967455 0 -0.6693633151 2.0426925694 -1.8832096606 0 0.7457950156 1.5565293672 -0.0850404349 0 1.8635080746 0.7251042223 0.0447799947 0 0.015886078 2.182443721 0.9865667992 0 2.0832156078 0.1783358273 -1.214642716 0 0.2783091696 1.4883610839 -1.3781127104 0 2.6691839541 0.3900792194 1.119169771 0 3.0862249763 -0.7241366774 -1.4856503701 0 3.7031273414 -0.5216788511 0.8808251461 0 3.8913230519 -1.058208703 -0.3924891096 0 -0.5469603327 -1.9446879461 0.0249001576 0 -4.1539769465 0.9854677714 -0.4465763205 0 -0.3078591728 -2.5252840374 -1.3487840844 0 -3.9225201574 0.3265635748 -1.7887776816 0 0.6836392674 2.7998527611 1.5871408029 0 -0.7700596664 2.7987182768 0.5591856456 0 2.5132211138 0.8057584867 2.10523527 0 3.2307376869 -1.1472779055 -2.4696699288 0 4.3571747574 -0.8141950545 1.6915103742 0 0.3843565837 -1.6468277903 0.5112513541 0 -1.0808381355 -2.6467929578 0.668273615 0 -4.8574915216 0.4248709511 0.172406683 0 -4.5153202214 2.0066505171 -0.5552192186 0 0.183901394 -1.8014252544 -2.000295923 0 0.3374064486 -3.4030248789 -1.2564182542 0 -1.250861561 -2.8328259366 -1.8066709512 0 -3.1689730693 0.8694129074 -2.362699746 0 -3.6039214181 -0.71135375 -1.6781637623 0 -4.8631496731 0.3402633424 -2.3470863444 Gaussian 16 3-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H15ClNO4PS2)] 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 0 352.6894609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;1;9;5;6;7;8;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.199,-2.2165,-.6448;-.7209,1.0012,2.2279;-3.2377,-1.2347,2.1914;-2.1598,-.0445,1.0789;1.127,.6597,-2.0939;-1.3702,-.7422,-.1441;-2.904,1.1514,.3158;-.6694,2.0427,-1.8832;.7458,1.5565,-.085;1.8635,.7251,.0448;.0159,2.1824,.9866;2.0832,.1783,-1.2146;.2783,1.4884,-1.3781;2.6692,.3901,1.1192;3.0862,-.7241,-1.4856;3.7031,-.5217,.8808;3.8913,-1.0582,-.3925;-.547,-1.9447,.0249;-4.154,.9855,-.4466;-.3079,-2.5253,-1.3488;-3.9225,.3266,-1.7888;.6836,2.7999,1.5871;-.7701,2.7987,.5592;2.5132,.8058,2.1052;3.2307,-1.1473,-2.4697;4.3572,-.8142,1.6915;.3844,-1.6468,.5113;-1.0808,-2.6468,.6683;-4.8575,.4249,.1724;-4.5153,2.0067,-.5552;.1839,-1.8014,-2.0003;.3374,-3.403,-1.2564;-1.2509,-2.8328,-1.8067;-3.169,.8694,-2.3627;-3.6039,-.7114,-1.6782;-4.8632,.3403,-2.3471; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosalone/gaussian/water/CONF64/ #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 Phosalone CONF64 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 35 32 32 31 16 16 16 16 14 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 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 1 0 0 0 0 2 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 14.2400000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1112 A 986 A 986 1442 1112 95 95 2481.5837593932 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0499515948 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.324699 0.000000 8.954662 3.366669 0.000000 7.863819 2.117564 1.953485 0.000000 5.191697 4.712669 6.403316 4.622200 0.000000 6.751223 3.014534 3.030577 1.614220 3.464542 0.000000 8.827429 2.905946 3.053319 1.602019 4.721926 2.479861 0.000000 7.356090 4.241348 5.825792 3.918124 2.276810 3.357307 3.259345 0.000000 5.863445 2.794565 5.370402 3.515722 2.232694 3.124941 3.693970 2.339325 0.000000 4.500438 3.394363 5.871208 4.224730 2.262854 3.556087 4.794152 3.445086 1.399072 0.000000 6.991173 1.865295 4.869710 3.114696 3.611404 3.428303 3.168334 2.953763 1.439749 2.534661 0.000000 3.970901 4.515711 6.473789 4.828323 1.385323 3.730930 5.306697 3.391091 2.228029 1.390458 3.624310 0.000000 6.202975 3.773523 5.702511 3.785590 1.385349 3.035786 3.620722 1.208507 1.376672 2.262751 2.478372 2.236197 0.000000 4.038022 3.618788 6.219395 4.848626 3.574160 4.381180 5.681983 4.784486 2.551500 1.384077 3.204706 2.415549 3.627523 0.000000 2.719930 5.591227 7.333043 5.878689 2.474587 4.654050 6.530333 4.681649 3.555384 2.436709 4.897657 1.376201 3.576465 2.863649 0.000000 2.727165 4.868880 7.099382 5.885602 4.108641 5.180543 6.839014 5.773609 3.741345 2.374371 4.573752 2.739547 4.568637 1.398982 2.453928 0.000000 1.765013 5.690386 7.584905 6.309361 3.672530 5.276887 7.180530 5.712941 4.101917 2.735588 5.236663 2.339708 4.528834 2.424103 1.398138 1.394493 0.000000 5.791234 3.682624 3.526758 2.706029 3.751535 1.467066 3.902062 4.422111 3.733875 3.597019 4.274905 3.600211 3.799387 4.122153 4.119653 4.562982 4.545153 0.000000 9.887870 4.351918 3.567545 2.713817 5.541488 3.290230 1.473542 3.914610 4.946169 6.043124 4.568852 6.335926 4.556953 7.025779 7.511521 8.109721 8.300987 4.671046 0.000000 5.560261 5.039788 4.773120 3.934110 3.571835 2.399860 4.798842 4.613318 4.400959 4.149925 5.265109 3.611758 4.056328 4.842822 3.844824 5.007355 4.549719 1.510387 5.285071 0.000000 9.538240 5.180675 4.329914 3.386514 5.069659 3.218930 2.479345 3.679272 5.119444 6.082671 5.163126 6.034937 4.377829 7.204912 7.093544 8.123841 8.057503 4.454483 1.513021 4.625192 0.000000 7.108695 2.370379 5.658566 4.053852 4.280947 4.445412 4.147814 3.800952 2.084684 2.841751 1.089852 4.084257 3.267573 3.157276 5.256707 4.544091 5.393775 5.144476 5.552525 6.161153 6.223399 0.000000 7.888692 2.453237 5.002151 3.207081 3.900351 3.659637 2.706701 2.558712 2.062977 3.391190 1.086352 4.260757 2.563052 4.235979 5.609170 5.580134 6.124546 4.778612 3.968669 5.674414 4.643543 1.780431 0.000000 4.889772 3.242363 6.102783 4.859333 4.424404 4.747293 5.715536 5.250385 2.912861 2.161969 3.063228 3.405900 4.194579 1.081406 3.945044 2.162671 3.407663 4.610581 7.141118 5.566380 7.537356 2.755395 4.140301 0.000000 2.889213 6.503769 7.973335 6.547188 2.798613 5.171211 7.118805 5.072537 4.378581 3.420174 5.776495 2.156189 4.105475 3.944437 1.080845 3.440980 2.181510 4.596710 7.948303 3.959413 7.335184 6.206872 6.383669 5.025827 0.000000 2.851888 5.419442 7.622927 6.590759 5.189946 6.014793 7.647241 6.797537 4.671031 3.361478 5.321990 3.821221 5.600133 2.151084 3.423123 1.081922 2.149329 5.301523 8.958231 5.825269 9.053567 5.154328 6.373683 2.489093 4.323798 0.000000 4.984143 3.343732 4.013998 3.059752 3.557826 2.079991 4.322213 4.522867 3.278368 2.833998 3.876212 3.032500 3.662015 3.120736 3.484117 3.523746 3.669064 1.092067 5.333187 2.170387 5.266269 4.584766 4.593240 3.617738 4.151786 4.227242 0.000000 6.430055 3.983681 2.994356 2.846833 4.841144 2.090715 4.227839 5.354498 4.644566 4.519691 4.962423 4.640901 4.809831 4.846500 5.069557 5.239047 5.326463 1.091745 4.886757 2.163512 4.790940 5.798590 5.455463 5.186736 5.539397 5.829015 1.780837 0.000000 10.429649 4.654951 3.074739 2.884405 6.403507 3.690963 2.089209 4.937947 5.722215 6.728913 5.244209 7.082238 5.469147 7.586067 8.195853 8.641875 8.891591 4.921102 1.091944 5.631748 2.174875 6.192426 4.742557 7.629437 8.652842 9.420883 5.646567 4.893272 0.000000 10.592966 4.811909 4.436466 3.525091 6.001429 4.197243 2.021521 4.068936 5.301227 6.533897 4.789555 6.878826 4.891284 7.552085 8.130584 8.717658 8.949385 5.630053 1.088663 6.234654 2.166973 5.678737 3.987010 7.610555 8.579848 9.577376 6.204200 5.911610 1.774415 0.000000 5.211618 5.152790 5.440495 4.249791 2.637287 2.642508 4.859896 3.939418 3.906378 3.658793 4.982047 2.853787 3.349436 4.550867 3.138295 4.724782 4.108818 2.157800 5.384980 1.090994 4.629878 5.855869 5.349982 5.392451 3.151417 5.658645 2.524273 3.071722 5.923907 6.218711 0.000000 5.041536 5.714695 5.419481 4.792592 4.222613 3.351610 5.807021 5.573355 5.112346 4.589505 6.027588 3.984437 4.893256 5.046607 3.845126 4.919150 4.344521 2.133220 6.331448 1.093311 5.686845 6.832379 6.556258 5.809367 3.864161 5.617015 2.492206 2.507537 6.609182 7.301043 1.772580 0.000000 6.582600 5.590926 4.741973 4.114254 4.234893 2.673793 4.807496 4.910670 5.120263 5.077995 5.878755 4.531409 4.603768 5.857851 4.833213 6.091473 5.620608 2.153815 4.985710 1.092472 4.137611 6.854730 6.127213 6.535337 4.833774 6.911021 3.074621 2.487743 5.247582 5.970206 1.777589 1.774965 0.000000 9.082790 5.204262 5.017133 3.701113 4.309457 3.279499 2.706312 2.802596 4.580968 5.580560 4.804681 5.420434 3.638168 6.814489 6.514301 7.725371 7.579264 4.527113 2.157598 4.553896 1.091744 5.845550 4.244340 7.228681 6.710796 8.712867 5.217012 5.090266 3.078226 2.524469 4.301916 5.636691 4.206530 0.000000 8.990260 5.148019 3.921921 3.183007 4.943072 2.709938 2.817067 4.029696 5.157651 5.909715 5.345826 5.774940 4.472191 6.956298 6.692928 7.744505 7.612618 3.710330 2.167619 3.776620 1.091335 6.432259 5.035584 7.350862 6.894134 8.645480 4.644891 3.951916 2.507400 3.078831 3.954697 4.791349 3.170812 1.776680 0.000000 10.520539 6.206913 5.071513 4.381051 6.003978 4.269133 3.404030 4.549867 6.168988 7.149619 6.189658 7.039932 5.356458 8.291771 8.066448 9.194752 9.078379 5.429255 2.128651 5.473449 1.093929 7.231500 5.589616 8.628482 8.230360 10.132000 6.297217 5.685137 2.520920 2.471562 5.493616 6.499811 4.838302 1.774958 1.771726 0.000000 C12H15ClNO4PS2 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 0 352.6894609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;1;9;5;6;7;8;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.519,-.7398,-.8389;-1.2646,-1.155,1.8927;-3.2769,-2.3857,-.5094;-2.2913,-.8033,.0745;1.2366,2.1534,-.3451;-1.2106,-.2175,-.9718;-3.1271,.5193,.4189;-.8006,2.8019,.4378;.3975,1.0361,1.3963;1.6208,.4364,1.0779;-.5892,.5316,2.3155;2.1252,1.1461,-.0062;.1492,2.058,.5079;2.3064,-.6439,1.6056;3.3103,.834,-.6323;3.5185,-.9884,.9978;3.9925,-.261,-.0935;-.2085,-1.0598,-1.6339;-4.1953,1.061,-.4396;.3382,-.2765,-2.8039;-3.6458,1.7733,-1.656;-.1478,.3897,3.3018;-1.4054,1.2459,2.3769;1.9294,-1.2069,2.4484;3.6774,1.3912,-1.4827;4.0881,-1.827,1.3755;.5664,-1.2961,-.9016;-.6889,-1.9839,-1.961;-4.8636,.2405,-.7088;-4.7237,1.7437,.2236;.7749,.6673,-2.4743;1.1174,-.8666,-3.2939;-.4504,-.0689,-3.5309;-2.9322,2.5462,-1.3637;-3.156,1.0798,-2.3417;-4.4782,2.2484,-2.1834; 0.4075475 0.1434550 0.1388326 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= 986 RedAO= T EigKep= 1.08D-06 NBF= 986 NBsUse= 983 1.00D-06 EigRej= 9.43D-07 NBFU= 983 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= 1091 1089 1089 1091 1091 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2420.37993260955 -2420.47628087906 -0.096348269517 -2420.47310303075 0.003177848319 -2420.47870690622 -0.005603875475 -2420.47877956189 -0.000072655675 -2420.47878557596 -0.000006014069 -2420.47878680551 -0.000001229546 -2420.47878687876 -0.000000073254 -2420.47878689178 -0.000000013017 -2420.47878689289 -0.000000001113 -2420.47878689274 0.000000000155 -2420.47878689281 -0.000000000075 -2420.47878689 12 2.413911506562e+03 -1.068234179805e+04 3.366407158810e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322128756 LenY= 11320891100 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. PT13867.200S Sat Feb 3 08:38:27 2024 -101.56002 -88.86901 -88.81576 -77.18571 -19.20963 -19.16239 -19.16169 -19.13037 -14.39399 -10.34906 -10.25769 -10.25620 -10.24783 -10.23653 -10.23008 -10.22767 -10.20088 -10.19814 -10.19381 -10.15763 -10.15708 -9.47469 -7.95479 -7.90308 -7.23850 -7.22995 -7.22962 -6.66405 -5.91813 -5.91475 -5.90957 -5.86647 -5.86051 -5.86015 -4.82639 -4.82622 -4.82460 -1.15554 -1.07743 -1.06065 -1.03697 -0.99181 -0.90196 -0.84969 -0.81029 -0.78055 -0.77644 -0.75979 -0.74861 -0.73185 -0.69496 -0.65725 -0.65230 -0.63626 -0.62439 -0.61426 -0.56443 -0.55201 -0.54553 -0.52394 -0.52242 -0.49957 -0.49254 -0.47844 -0.47750 -0.46979 -0.46630 -0.46303 -0.44834 -0.44272 -0.43088 -0.42469 -0.41814 -0.41562 -0.40558 -0.39587 -0.39194 -0.38479 -0.38205 -0.38010 -0.37528 -0.36064 -0.35342 -0.34470 -0.33548 -0.32945 -0.32633 -0.32278 -0.31282 -0.30825 -0.28000 -0.27019 -0.25871 -0.25297 -0.23674 -0.03715 -0.02714 -0.01828 -0.01625 -0.00050 0.00147 0.00859 0.01073 0.01526 0.01695 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0.41397 0.42058 0.42257 0.42575 0.43110 0.43917 0.44374 0.44651 0.44932 0.45449 0.45996 0.46317 0.46849 0.47197 0.47821 0.48143 0.48808 0.49189 0.49515 0.49793 0.50248 0.50351 0.50742 0.51053 0.51734 0.52409 0.52874 0.53230 0.53732 0.53795 0.54220 0.54613 0.55468 0.55823 0.55982 0.56234 0.56663 0.57069 0.57622 0.58338 0.58668 0.58759 0.59224 0.59784 0.60074 0.60397 0.60558 0.61100 0.61691 0.61915 0.62180 0.62807 0.63302 0.63502 0.63951 0.64318 0.65009 0.65327 0.65431 0.65802 0.66615 0.66853 0.67099 0.67755 0.67859 0.68360 0.68677 0.69071 0.70385 0.70637 0.71168 0.71429 0.71946 0.72359 0.72945 0.73189 0.73812 0.74007 0.74831 0.75295 0.75646 0.76355 0.76879 0.77164 0.78317 0.79068 0.79652 0.80422 0.80867 0.81694 0.82586 0.82769 0.83002 0.83738 0.84377 0.84566 0.85275 0.85509 0.86097 0.87058 0.87155 0.88166 0.88670 0.89165 0.89915 0.90630 0.90991 0.91050 0.91856 0.92513 0.93341 0.94260 0.94682 0.95383 0.95658 0.96235 0.96778 0.97134 0.98135 0.98645 0.99112 1.00282 1.00650 1.00868 1.01231 1.01945 1.02633 1.03571 1.04078 1.04984 1.05248 1.05807 1.06067 1.06583 1.07306 1.07481 1.07979 1.08544 1.08569 1.09437 1.09775 1.10118 1.10800 1.11546 1.12120 1.12224 1.12328 1.13250 1.13527 1.13705 1.14010 1.14619 1.14879 1.15374 1.16132 1.16271 1.16925 1.17360 1.17512 1.18098 1.18870 1.19219 1.19875 1.19968 1.20367 1.20746 1.21276 1.21617 1.22221 1.22537 1.22895 1.23350 1.23845 1.24474 1.25009 1.25221 1.25751 1.26278 1.26666 1.27084 1.27339 1.27934 1.28253 1.28684 1.28991 1.29653 1.30223 1.30747 1.31141 1.31338 1.32028 1.32555 1.33019 1.33350 1.33657 1.34194 1.35499 1.35854 1.36100 1.36424 1.36952 1.37139 1.37858 1.39232 1.39947 1.40378 1.40700 1.41102 1.41977 1.42170 1.42592 1.43014 1.43427 1.43937 1.44632 1.45730 1.46858 1.47065 1.47261 1.47948 1.48167 1.48800 1.49846 1.49866 1.50643 1.51982 1.52265 1.53635 1.54555 1.55537 1.55787 1.56978 1.57189 1.57995 1.58346 1.59206 1.59770 1.60734 1.61892 1.62593 1.62887 1.63856 1.64250 1.65759 1.66009 1.66243 1.67312 1.67999 1.68989 1.69884 1.70594 1.71277 1.71819 1.73026 1.73675 1.75116 1.75224 1.75981 1.76629 1.77898 1.78595 1.79290 1.79809 1.81062 1.81454 1.82018 1.82278 1.84012 1.84257 1.84614 1.85160 1.86442 1.87473 1.89310 1.89928 1.90298 1.91352 1.91775 1.92460 1.94061 1.94208 1.94859 1.95654 1.95965 1.97450 1.98912 2.00417 2.00676 2.01047 2.02994 2.03504 2.03902 2.04804 2.05653 2.05714 2.07091 2.07709 2.08161 2.09133 2.09552 2.10281 2.10542 2.11798 2.11864 2.13143 2.13865 2.14049 2.15639 2.16144 2.17285 2.17846 2.18219 2.19455 2.20058 2.20689 2.21522 2.22486 2.23227 2.24296 2.24933 2.26192 2.26333 2.27749 2.28287 2.29156 2.30029 2.30649 2.33145 2.33753 2.34396 2.35055 2.35824 2.36077 2.36684 2.37782 2.39966 2.40718 2.40969 2.41726 2.43784 2.45747 2.47566 2.48289 2.51249 2.51728 2.52046 2.54510 2.56128 2.56340 2.57406 2.58713 2.60714 2.63173 2.66318 2.68271 2.68799 2.70473 2.71405 2.73475 2.74947 2.76276 2.77836 2.78955 2.79271 2.81259 2.83154 2.83438 2.84371 2.85147 2.86187 2.87536 2.88305 2.89248 2.89721 2.90034 2.90829 2.91698 2.92023 2.92905 2.93792 2.95306 2.96385 2.97546 2.98905 2.99544 3.00577 3.00979 3.01695 3.02921 3.03452 3.05025 3.05580 3.05823 3.07149 3.07655 3.08696 3.10205 3.10463 3.11486 3.12537 3.13785 3.14046 3.16220 3.16514 3.17314 3.18795 3.19627 3.21043 3.21541 3.23046 3.23752 3.24194 3.25488 3.25585 3.26645 3.27693 3.28606 3.29067 3.30218 3.30720 3.32176 3.32923 3.33161 3.33453 3.35745 3.36111 3.36198 3.37060 3.39074 3.39353 3.40488 3.41468 3.42247 3.43225 3.44068 3.45673 3.47114 3.48296 3.50533 3.51908 3.53742 3.55412 3.55556 3.58105 3.58516 3.60888 3.61672 3.62141 3.62976 3.64082 3.64369 3.66073 3.66672 3.68389 3.68396 3.70167 3.70488 3.71518 3.72278 3.73399 3.73962 3.74949 3.76440 3.78882 3.79377 3.81361 3.81929 3.83514 3.85432 3.86442 3.86790 3.88054 3.88462 3.90600 3.93511 3.93888 3.95229 3.96063 3.97035 3.97190 3.98355 4.00499 4.01401 4.04044 4.08708 4.09051 4.10276 4.12158 4.13807 4.15047 4.17552 4.19665 4.20249 4.22108 4.22604 4.25260 4.26371 4.27493 4.28032 4.28247 4.30379 4.30829 4.31688 4.33099 4.33873 4.34216 4.34835 4.35792 4.36304 4.36784 4.37675 4.38280 4.39350 4.40839 4.41295 4.41694 4.43915 4.44204 4.45512 4.46090 4.47898 4.49078 4.49425 4.51623 4.52776 4.52909 4.54885 4.55284 4.56186 4.56700 4.58114 4.59757 4.60404 4.61893 4.63200 4.64028 4.65094 4.67204 4.67949 4.68548 4.70982 4.71104 4.71626 4.72503 4.72862 4.74097 4.75671 4.76955 4.79178 4.80715 4.82914 4.84118 4.84606 4.85862 4.87380 4.89630 4.96949 4.99939 5.04292 5.04965 5.07957 5.10131 5.12091 5.12738 5.13058 5.14232 5.15734 5.18321 5.20146 5.20757 5.23490 5.25217 5.25763 5.26922 5.28018 5.30073 5.31042 5.32235 5.35865 5.36104 5.38423 5.41624 5.42742 5.45936 5.46653 5.47479 5.50784 5.54336 5.54531 5.55266 5.56927 5.57020 5.58691 5.59761 5.61231 5.62571 5.63040 5.65469 5.66732 5.68785 5.75137 5.76827 5.77264 5.78081 5.79375 5.80053 5.81966 5.82593 5.83161 5.84796 5.87483 5.89217 5.90793 5.93131 5.93511 5.95907 5.99177 6.01088 6.08776 6.11798 6.28639 6.30361 6.33994 6.37278 6.39884 6.47760 6.58757 6.66222 6.80605 6.93388 7.10198 7.11978 7.12877 7.15404 7.18723 7.20909 7.22002 7.22977 7.24869 7.25419 7.27686 7.28217 7.30868 7.33125 7.35611 7.36413 7.36605 7.40744 7.41600 7.41791 7.44210 7.46038 7.46569 7.47407 7.47829 7.49046 7.54739 7.61880 7.63432 7.64448 7.64884 7.72226 7.73955 7.77099 7.83685 7.87687 7.88475 7.89493 7.91269 7.91651 7.96660 7.97859 7.98761 7.99458 8.03530 8.06435 8.09515 8.16871 8.19412 8.23601 8.23817 8.25269 8.25600 8.26525 8.27530 8.29346 8.29416 8.35058 8.38183 8.43646 8.52984 8.57953 8.66667 9.35422 10.02669 10.55981 10.60210 10.87135 11.32477 11.47009 14.25948 14.27303 14.33052 14.39448 14.40421 14.41322 14.41590 14.43147 14.46239 14.47866 14.51786 14.52235 14.52555 14.54876 14.70468 14.74747 14.75255 14.79492 14.89233 14.92542 14.99796 15.15127 15.25961 17.46840 17.49792 17.56057 17.79908 17.84242 17.94274 24.08863 24.23553 24.26979 24.31735 24.50812 24.52808 24.95360 24.99952 25.15816 25.40638 25.43731 25.82426 26.04718 27.01795 28.15024 36.16282 50.17032 50.19382 50.23595 50.51117 164.12718 189.35876 189.39389 216.03661 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 Cl S S P O O O O N 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 -0.382898 -0.625104 -0.744442 1.269537 -0.721673 -0.358381 -0.517962 -0.869567 -0.390451 0.505584 -0.143496 0.175051 1.231523 0.060617 -0.220417 -0.619650 0.722624 0.040572 0.039765 -0.734905 -0.507012 0.201923 0.220533 0.189500 0.185256 0.168297 0.213631 0.193619 0.190789 0.174068 0.187276 0.166468 0.160274 0.184630 0.188795 0.165625 -0.00000 3.3660 0.4774 1.9179 3.9034 -161.8240 -171.7590 -136.5583 -13.0740 6.1060 -1.0518 -5.1102 -15.0452 20.1555 -13.0740 6.1060 -1.0518 -89.3039 -3.2921 21.0421 39.1531 74.5801 -8.4141 9.3129 10.2781 -1.1096 -7.9169 -7703.1954 -2064.8169 -1564.9246 -277.2358 76.4438 -87.6185 -6.3686 -13.2429 17.2166 -1591.7122 -1516.3625 -582.1010 -77.7060 13.2236 -48.7859 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2024-02-03T00:00:00.000 0 Single Point Phosalone CONF64 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2420.4787869 RMSD=2.681e-09 Dipole=1.4647156,0.4560828,0.0707574 Quadrupole=-0.3529359,5.6266212,-5.2736853,1.3654096,12.5908201,10.3713988 PG=C01 [X(C12H15Cl1N1O4P1S2)] 0 5.1990004476 -2.2164871806 -0.6447631039 0 -0.7209212331 1.0011650101 2.2279457323 0 -3.23771444 -1.2346520394 2.1913986165 0 -2.1597566992 -0.0445247532 1.0788750617 0 1.1269739682 0.6597015128 -2.0938522817 0 -1.3702327725 -0.7422095999 -0.1440693973 0 -2.9039518463 1.1514482091 0.3157967455 0 -0.6693633151 2.0426925694 -1.8832096606 0 0.7457950156 1.5565293672 -0.0850404349 0 1.8635080746 0.7251042223 0.0447799947 0 0.015886078 2.182443721 0.9865667992 0 2.0832156078 0.1783358273 -1.214642716 0 0.2783091696 1.4883610839 -1.3781127104 0 2.6691839541 0.3900792194 1.119169771 0 3.0862249763 -0.7241366774 -1.4856503701 0 3.7031273414 -0.5216788511 0.8808251461 0 3.8913230519 -1.058208703 -0.3924891096 0 -0.5469603327 -1.9446879461 0.0249001576 0 -4.1539769465 0.9854677714 -0.4465763205 0 -0.3078591728 -2.5252840374 -1.3487840844 0 -3.9225201574 0.3265635748 -1.7887776816 0 0.6836392674 2.7998527611 1.5871408029 0 -0.7700596664 2.7987182768 0.5591856456 0 2.5132211138 0.8057584867 2.10523527 0 3.2307376869 -1.1472779055 -2.4696699288 0 4.3571747574 -0.8141950545 1.6915103742 0 0.3843565837 -1.6468277903 0.5112513541 0 -1.0808381355 -2.6467929578 0.668273615 0 -4.8574915216 0.4248709511 0.172406683 0 -4.5153202214 2.0066505171 -0.5552192186 0 0.183901394 -1.8014252544 -2.000295923 0 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