Gaussian 16 GINC-CIBELES2-138 APULGAR Optimization Monocrotophos CONF29 octanol EM64L-G16RevC.01 17-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 59 59 400 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C7H14NO5P)] C1[X(C7H14NO5P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8944,.391,.4877;-.6319,-.2601,1.2519;-1.2202,1.6127,-.2873;-2.2739,-.5951,-.7191;-2.9877,.6878,1.4449;3.1563,-1.2827,-.6802;3.6594,.8903,-.3;.5196,-.7428,.5947;1.5069,.1379,.3823;.4449,-2.2014,.3095;2.8182,-.1715,-.2384;-2.0246,2.3937,-1.2123;-3.1739,-1.7063,-.4634;4.989,.7672,-.8712;1.3307,1.1637,.6904;-.3164,-2.3879,-.4567;.1372,-2.7327,1.217;1.4047,-2.5769,-.0394;3.371,1.779,.084;-2.9,2.8055,-.7027;-2.3332,1.7731,-2.0573;-1.3822,3.2036,-1.5583;-3.2642,-2.2416,-1.4088;-4.1514,-1.3356,-.1463;-2.7593,-2.371,.2994;5.4751,1.7433,-.8437;4.937,.4237,-1.9097;5.5967,.0503,-.308; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6246415/Gau-1255696.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6246415/" oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/octanol/ chk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 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=2,14=-2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Monocrotophos CONF29 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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) 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 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1.613 1.5961 1.604 1.4831 1.411 1.4535 1.4526 1.2427 1.356 1.4523 1.0102 1.3399 1.4881 1.4834 1.0855 1.0961 1.0957 1.0881 1.0934 1.0929 1.0901 1.0902 1.0925 1.0935 1.0908 1.095 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 11 11 14 2 2 9 8 8 11 8 8 8 16 16 17 6 6 7 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 12 13 14 19 19 9 10 10 11 15 15 16 17 18 17 18 18 7 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 102.0289 107.0668 110.6082 101.839 118.1351 115.7354 123.7941 119.115 118.9758 121.2953 119.6397 119.0364 116.7632 112.5604 130.6019 125.4937 117.162 117.3443 109.6125 109.3032 110.8211 107.5423 109.2539 110.2447 121.0115 125.1523 113.8354 110.4145 110.0753 105.9685 110.3727 109.8718 110.0493 105.9239 110.2369 110.6636 110.1325 109.7477 110.0611 108.8005 110.861 111.1667 109.0106 108.988 107.9711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 19 19 11 11 11 19 19 19 2 2 10 10 2 2 2 9 9 9 8 8 15 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 2 2 2 3 3 3 4 4 4 8 8 12 12 12 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 12 12 12 13 13 13 9 10 20 21 22 23 24 25 6 9 6 9 26 27 28 26 27 28 11 15 11 15 16 17 18 16 17 18 6 7 6 7 -58.4838 48.0661 174.9873 174.2354 63.6707 -64.2952 86.6155 -166.7001 -37.2136 88.9079 -93.8949 57.0057 -65.1013 175.9366 -178.6851 62.1939 -59.7956 -0.6071 179.6992 -178.6453 1.6609 178.3879 58.5216 -61.5861 -3.5623 -123.4285 116.4638 177.3827 -2.6547 0.7924 -179.2451 68.995 -48.6402 -170.3392 -114.3016 128.0632 6.3642 2.3251 -177.9959 -177.6374 2.0416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 414 A 400 A 630 414 1116.5426574347 28 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= 400 RedAO= T EigKep= 4.11D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Berny optimization. local minimum Step number 12 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00293 0.00950 0.00983 0.01012 0.01470 0.01546 0.01921 0.02206 0.02297 0.02834 0.02946 0.03404 0.03567 0.05464 0.07355 0.07397 0.07655 0.07711 0.10052 0.10111 0.10596 0.10621 0.12933 0.13949 0.14298 0.15776 0.15848 0.15883 0.15972 0.15999 0.16000 0.16000 0.16004 0.16008 0.16012 0.16036 0.16086 0.16111 0.16532 0.18143 0.21423 0.21851 0.22074 0.23649 0.24695 0.24933 0.25359 0.26332 0.29058 0.32807 0.33788 0.34133 0.34172 0.34199 0.34316 0.34419 0.34458 0.34507 0.34659 0.34759 0.34782 0.34807 0.35299 0.36474 0.37890 0.38021 0.38555 0.40370 0.44165 0.46033 0.49366 0.50496 0.52079 0.53853 0.60776 0.80706 0.87002 -1.63069027e-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 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 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 3.04050 3.00407 3.02145 2.80198 2.66895 2.75228 2.75151 2.34459 2.55734 2.74842 1.90790 2.52598 2.80720 2.79983 2.04860 2.06944 2.06828 2.05314 2.06272 2.06205 2.05604 2.05647 2.06129 2.06255 2.05879 2.06566 2.06656 1.78521 1.87252 1.92511 1.78482 2.05810 2.01555 2.19037 2.11767 2.10709 2.12972 2.07929 2.07377 2.03694 1.95794 2.28678 2.19519 2.04708 2.04092 1.91351 1.90469 1.94039 1.87671 1.90600 1.92143 2.11637 2.18065 1.98614 1.92349 1.91846 1.84343 1.93224 1.92148 1.92288 1.84455 1.91728 1.93086 1.92455 1.91949 1.92566 1.89457 1.93456 1.93816 1.90310 1.90300 1.89000 -1.03115 0.83954 3.04830 3.05974 1.12222 -1.10901 1.49639 -2.91583 -0.65778 1.51721 -1.67724 1.02264 -1.11169 3.09755 -3.03522 1.17201 -0.95815 -0.01179 3.13600 -3.12231 0.02547 3.11997 1.03025 -1.07144 -0.05260 -2.14232 2.03919 3.10087 -0.03941 0.02417 -3.11611 1.19241 -0.85888 -2.98155 -2.01178 2.22011 0.09744 0.08833 -3.05972 -3.05457 0.08056 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 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 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -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 -0.00001 -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 -0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00007 0.00008 0.00007 -0.00005 -0.00007 -0.00007 -0.00026 -0.00025 -0.00025 0.00024 0.00024 -0.00004 -0.00003 -0.00003 0.00046 0.00046 0.00047 0.00012 0.00009 -0.00008 -0.00011 0.00021 0.00020 0.00021 0.00041 0.00040 0.00041 -0.00001 -0.00004 -0.00002 -0.00004 0.00020 0.00019 0.00018 0.00020 0.00019 0.00018 -0.00043 -0.00040 -0.00041 -0.00037 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00005 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00004 -0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00005 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00002 0.00003 0.00002 0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 -0.00008 -0.00010 -0.00010 -0.00002 0.00006 -0.00013 -0.00012 -0.00012 -0.00020 -0.00020 -0.00021 -0.00003 -0.00002 -0.00005 -0.00003 0.00014 0.00013 0.00014 0.00015 0.00015 0.00015 0.00004 0.00003 -0.00005 -0.00006 -0.00005 -0.00005 -0.00005 0.00004 0.00004 0.00003 0.00006 0.00004 0.00006 0.00005 -0.00001 -0.00003 -0.00003 0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00006 -0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00004 0.00001 -0.00004 0.00002 0.00002 -0.00005 0.00005 -0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00007 0.00007 0.00007 -0.00006 -0.00011 -0.00009 -0.00035 -0.00035 -0.00035 0.00022 0.00030 -0.00016 -0.00015 -0.00015 0.00026 0.00025 0.00026 0.00009 0.00007 -0.00013 -0.00015 0.00035 0.00033 0.00035 0.00057 0.00055 0.00057 0.00003 -0.00001 -0.00007 -0.00010 0.00015 0.00014 0.00013 0.00024 0.00023 0.00022 -0.00038 -0.00036 -0.00035 -0.00033 3.04049 3.00404 3.02142 2.80201 2.66893 2.75225 2.75149 2.34460 2.55735 2.74842 1.90790 2.52600 2.80721 2.79982 2.04860 2.06944 2.06828 2.05315 2.06273 2.06206 2.05605 2.05647 2.06130 2.06256 2.05879 2.06568 2.06656 1.78520 1.87258 1.92508 1.78480 2.05811 2.01554 2.19040 2.11770 2.10710 2.12968 2.07932 2.07379 2.03689 1.95799 2.28678 2.19519 2.04705 2.04094 1.91352 1.90470 1.94037 1.87671 1.90598 1.92145 2.11636 2.18067 1.98614 1.92350 1.91846 1.84345 1.93221 1.92147 1.92288 1.84457 1.91727 1.93088 1.92455 1.91948 1.92564 1.89458 1.93458 1.93814 1.90310 1.90300 1.88999 -1.03109 0.83961 3.04838 3.05968 1.12211 -1.10911 1.49604 -2.91617 -0.65814 1.51743 -1.67694 1.02248 -1.11184 3.09739 -3.03496 1.17227 -0.95789 -0.01170 3.13607 -3.12244 0.02533 3.12032 1.03058 -1.07109 -0.05203 -2.14177 2.03975 3.10089 -0.03941 0.02410 -3.11621 1.19257 -0.85874 -2.98142 -2.01154 2.22034 0.09766 0.08796 -3.06008 -3.05492 0.08023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001194 0.000307 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.153464e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1.609 1.5897 1.5989 1.4827 1.4123 1.4564 1.456 1.2407 1.3533 1.4544 1.0096 1.3367 1.4855 1.4816 1.0841 1.0951 1.0945 1.0865 1.0915 1.0912 1.088 1.0882 1.0908 1.0915 1.0895 1.0931 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 11 11 14 2 2 9 8 8 11 8 8 8 16 16 17 6 6 7 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 12 13 14 19 19 9 10 10 11 15 15 16 17 18 17 18 18 7 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 102.2849 107.2874 110.3005 102.2625 117.9206 115.4826 125.4987 121.3334 120.7273 122.0237 119.1348 118.8182 116.7078 112.1815 131.0229 125.7753 117.2888 116.9359 109.636 109.131 111.1763 107.5276 109.2055 110.09 121.2591 124.9423 113.7976 110.2077 109.9197 105.6207 110.709 110.0926 110.173 105.6852 109.8518 110.6299 110.2688 109.9788 110.3324 108.5507 110.8419 111.0485 109.0394 109.0338 108.2891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 19 19 11 11 11 19 19 19 2 2 10 10 2 2 2 9 9 9 8 8 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 2 2 2 3 3 3 4 4 4 8 8 12 12 12 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 8 8 8 12 12 12 13 13 13 9 10 20 21 22 23 24 25 6 9 6 9 26 27 28 26 27 28 11 15 11 15 16 17 18 16 17 18 6 7 6 -59.0807 48.1022 174.6549 175.3104 64.2986 -63.5418 85.7368 -167.0645 -37.6883 86.9298 -96.0988 58.5932 -63.6952 177.4763 -173.9053 67.1515 -54.898 -0.6754 179.6795 -178.8954 1.4595 178.761 59.0288 -61.3887 -3.0136 -122.7457 116.8367 177.6667 -2.2578 1.3847 -178.5397 68.3202 -49.2102 -170.8305 -115.2665 127.2032 5.5829 5.0611 -175.309 -175.0142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0257348595 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.612984 0.000000 1.596148 2.494496 0.000000 1.603963 2.587086 2.484126 0.000000 1.483115 2.546638 2.641951 2.614996 0.000000 5.447459 4.373715 5.262319 5.473659 6.793204 0.000000 5.631525 4.706028 4.932829 6.130677 6.875257 2.262639 0.000000 2.669141 1.410977 3.058343 3.090540 3.882068 2.978118 3.650421 0.000000 3.412312 2.342842 3.171885 4.005542 4.651097 2.422313 2.380105 1.339915 0.000000 3.496374 2.411741 4.204323 3.321136 4.628105 3.029038 4.501402 1.488120 2.570059 0.000000 4.801239 3.759232 4.415274 5.132192 6.105726 1.242736 1.355999 2.510756 1.483392 3.170657 0.000000 2.630191 3.879999 1.453478 3.039451 3.301311 6.375013 5.949803 4.424482 4.483650 5.434089 5.566078 0.000000 2.634451 3.390508 3.855308 1.452640 3.067247 6.348037 7.311786 3.961053 5.101545 3.733396 6.189594 4.323376 0.000000 7.026292 6.095654 6.293661 7.391050 8.306486 2.756323 1.452321 4.940063 3.753971 5.554726 2.448249 7.207766 8.539117 0.000000 3.322508 2.488786 2.768487 4.251168 4.409522 3.346122 2.545301 2.074048 1.085509 3.500511 2.204101 4.048555 5.464335 3.997376 0.000000 3.332339 2.747132 4.104964 2.667373 4.495792 3.651137 5.155348 2.123888 3.226113 1.096089 3.845209 5.133505 2.937701 6.186528 4.079532 0.000000 3.796885 2.589680 4.794550 3.759091 4.638547 3.849268 5.275673 2.119676 3.288253 1.095690 3.983148 6.070786 3.852330 6.336357 4.108940 1.768027 0.000000 4.468788 3.344086 4.950188 4.233334 5.670473 2.270160 4.143995 2.132945 2.749209 1.088064 2.797051 6.151610 4.679847 4.972105 3.811846 1.780965 1.791502 0.000000 5.460257 4.641705 4.609282 6.176271 6.593657 3.162988 1.010197 3.840716 2.501505 4.945390 2.052830 5.583117 7.435265 2.133993 2.215736 5.590427 5.665408 4.780777 0.000000 2.873711 4.285133 2.101618 3.457785 3.017434 7.307004 6.845087 5.095814 5.264413 6.105890 6.463378 1.093399 4.526425 8.149739 4.747034 5.805786 6.601581 6.923874 6.402977 0.000000 2.929209 4.240225 2.097037 2.720839 3.724552 6.431913 6.307058 4.637043 4.834527 5.396008 5.798896 1.092905 3.918376 7.485539 4.620106 4.893272 6.093151 6.080014 6.092958 1.794985 0.000000 3.515603 4.522979 2.042729 3.991167 4.233984 6.441734 5.687910 4.881253 4.638080 6.003423 5.547669 1.090114 5.340030 6.855642 4.071538 5.797810 6.726825 6.594519 5.226852 1.787228 1.788763 0.000000 3.521950 4.235019 4.504631 2.041505 4.099013 6.532516 7.679511 4.536350 5.624409 4.088052 6.530806 4.802253 1.090219 8.801003 6.092302 3.101281 4.325034 4.877147 7.900722 5.109289 4.172013 5.763239 0.000000 2.911567 3.936842 4.159819 2.098030 2.824918 7.327408 8.123228 4.766467 5.870866 4.699350 7.066766 4.423503 1.092536 9.407136 6.082738 3.988939 4.711970 5.694100 8.145030 4.361689 4.077032 5.501519 1.789455 0.000000 2.900375 3.144698 4.310782 2.104005 3.274235 6.094106 7.224570 3.672805 4.949900 3.208705 6.019569 5.052477 1.093456 8.441212 5.419844 2.557313 3.059791 4.182799 7.406089 5.274502 4.786411 6.035216 1.786001 1.791328 0.000000 7.609933 6.760237 6.719712 8.095074 8.830120 3.815821 2.078516 5.727732 4.452811 6.495653 3.330495 7.536874 9.319306 1.090818 4.457126 7.124469 7.264600 5.989940 2.299804 8.443340 7.902143 7.047391 9.621617 10.130966 9.275758 0.000000 7.239892 6.440142 6.477438 7.379130 8.609486 2.755761 2.107367 5.210174 4.135272 5.656357 2.763472 7.268466 8.509669 1.095038 4.507039 6.133013 6.540391 4.997837 2.874690 8.279323 7.395843 6.912527 8.637988 9.423581 8.480730 1.779659 0.000000 7.540930 6.428462 6.993732 7.907661 8.784692 2.805526 2.111597 5.217352 4.148588 5.656166 2.788221 8.024548 8.946101 1.095656 4.520580 6.397753 6.314807 4.954507 2.845309 8.940927 8.301320 7.759606 9.218512 9.847482 8.720896 1.779912 1.771985 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9439,.2898,-.3945;.7499,-.4876,-1.1507;1.211,1.6151,.1098;2.2102,-.4842,.9848;3.1188,.4371,-1.2876;-3.1992,-1.2167,.5821;-3.6548,.8614,-.1884;-.4576,-.8675,-.5274;-1.4548,.0273,-.5481;-.4165,-2.2598,-.0038;-2.8173,-.1888,-.0029;1.9353,2.5427,.9628;3.123,-1.6142,.9928;-5.0301,.8209,.2764;-1.2465,.9911,-1.0019;.2734,-2.3129,.8463;-.0331,-2.9284,-.7826;-1.4053,-2.5822,.3159;-3.3288,1.6787,-.6847;2.8543,2.8741,.4719;2.1649,2.0701,1.9211;1.2694,3.3923,1.1151;3.1269,-1.9883,2.0168;4.1268,-1.2912,.7066;2.7734,-2.3974,.3146;-5.5065,1.7754,.0484;-5.0716,.6508,1.3574;-5.5899,.0169,-.214; 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0.000000 1.608963 0.000000 1.589685 2.490842 0.000000 1.598883 2.583434 2.482580 0.000000 1.482742 2.538243 2.633065 2.606703 0.000000 5.454994 4.372380 5.288842 5.496668 6.792786 0.000000 5.635850 4.697127 4.960752 6.150268 6.871445 2.261251 0.000000 2.687489 1.412347 3.091523 3.121344 3.886440 2.975869 3.643768 0.000000 3.414874 2.340609 3.190497 4.012537 4.649162 2.416649 2.375843 1.336692 0.000000 3.527659 2.405338 4.258168 3.394200 4.632353 3.042657 4.503248 1.485504 2.569063 0.000000 4.809347 3.757584 4.443650 5.153300 6.106263 1.240703 1.353288 2.509476 1.481604 3.179039 0.000000 2.656369 3.892362 1.456442 3.085599 3.325891 6.406937 5.966975 4.471217 4.497695 5.524018 5.591378 0.000000 2.656218 3.405692 3.867111 1.456037 3.097044 6.354571 7.322711 3.985905 5.106900 3.784743 6.200188 4.384543 0.000000 7.039383 6.094887 6.328215 7.426415 8.309173 2.773728 1.454403 4.944017 3.756675 5.573733 2.456432 7.232365 8.563667 0.000000 3.309882 2.486811 2.756345 4.233044 4.402821 3.335704 2.534891 2.071397 1.084071 3.497430 2.196707 4.016467 5.457923 3.988422 0.000000 3.372126 2.733870 4.180460 2.755537 4.507646 3.659342 5.175178 2.121154 3.228981 1.095098 3.859964 5.261854 2.976600 6.224856 4.080748 0.000000 3.822378 2.581634 4.829021 3.839024 4.631374 3.868577 5.258757 2.114312 3.279348 1.094489 3.983597 6.143781 3.935573 6.337527 4.096258 1.766093 0.000000 4.499953 3.341670 5.011466 4.303202 5.675680 2.299799 4.158280 2.133824 2.757095 1.086476 2.817750 6.246916 4.721161 5.005701 3.817552 1.778329 1.787530 0.000000 5.450117 4.619134 4.622610 6.179336 6.576423 3.156928 1.009617 3.822410 2.488347 4.933262 2.044780 5.579332 7.434873 2.133129 2.197061 5.600366 5.628203 4.782160 0.000000 2.918871 4.305800 2.100235 3.529444 3.068097 7.334178 6.844348 5.143298 5.273157 6.197619 6.479138 1.091545 4.630031 8.154120 4.710293 5.940302 6.677568 7.017019 6.377017 0.000000 2.951265 4.262651 2.096390 2.775238 3.735657 6.496664 6.354299 4.706927 4.869300 5.524166 5.853483 1.091192 3.977715 7.546519 4.601576 5.061515 6.208024 6.217344 6.115583 1.795705 0.000000 3.524289 4.507936 2.039208 4.015529 4.256071 6.430868 5.668116 4.890951 4.614812 6.055089 5.532320 1.088011 5.380422 6.840404 4.003838 5.892371 6.759922 6.651682 5.191332 1.786399 1.786985 0.000000 3.527167 4.207997 4.503058 2.039865 4.133450 6.469837 7.633047 4.505406 5.571610 4.087015 6.478339 4.872503 1.088236 8.767487 6.032851 3.091735 4.366870 4.861846 7.849179 5.235741 4.252530 5.805566 0.000000 2.972230 4.001080 4.189597 2.094885 2.919209 7.352339 8.159442 4.825665 5.909674 4.769649 7.102112 4.484935 1.090786 9.451104 6.114946 4.035199 4.817695 5.750955 8.173929 4.478799 4.105936 5.551187 1.787878 0.000000 2.894881 3.150235 4.308368 2.105033 3.248793 6.129445 7.247669 3.701956 4.965441 3.267094 6.048533 5.092903 1.091456 8.483148 5.420708 2.589701 3.154446 4.236886 7.410592 5.340206 4.837265 6.056035 1.785269 1.791211 0.000000 7.608537 6.743739 6.740946 8.118665 8.816783 3.828477 2.076159 5.719306 4.444527 6.503224 3.331100 7.544094 9.334506 1.089465 4.435366 7.157587 7.247406 6.014200 2.293030 8.424125 7.946388 7.019044 9.584614 10.165988 9.303273 0.000000 7.267437 6.452733 6.522349 7.433062 8.628458 2.783995 2.107473 5.231653 4.143346 5.708670 2.777056 7.307030 8.550860 1.093102 4.492421 6.205591 6.580391 5.068390 2.869241 8.301314 7.474111 6.907115 8.621784 9.475236 8.545907 1.777299 0.000000 7.550571 6.426684 7.024622 7.939167 8.781832 2.824041 2.110376 5.215336 4.151948 5.659443 2.795471 8.047384 8.966298 1.093578 4.520971 6.414456 6.303107 4.968877 2.843603 8.944531 8.361389 7.741562 9.176322 9.890463 8.760468 1.777625 1.772299 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9476,.2849,-.3906;.7446,-.4894,-1.1269;1.2385,1.6188,.1044;2.2328,-.4787,.9849;3.1104,.4137,-1.3017;-3.2024,-1.2083,.6114;-3.6551,.859,-.1852;-.4708,-.8797,-.5226;-1.4551,.0246,-.5141;-.4396,-2.2913,-.0608;-2.8209,-.1867,.0197;1.9455,2.5929,.9244;3.1246,-1.6289,1.0263;-5.0396,.8398,.2599;-1.2379,.9996,-.9355;.2573,-2.3886,.7783;-.0695,-2.926,-.872;-1.4253,-2.6234,.2529;-3.3159,1.6678,-.6852;2.8355,2.9499,.4028;2.2133,2.147,1.8836;1.246,3.4127,1.074;3.0555,-2.0184,2.0401;4.1464,-1.3132,.8116;2.8047,-2.3895,.3119;-5.4994,1.7936,.0036;-5.0984,.695,1.3418;-5.5969,.0335,-.225; 1.0845073 0.3156974 0.2762300 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= 414 414 414 414 414 MxSgAt= 28 MxSgA2= 28. 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= 400 RedAO= T EigKep= 4.02D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 414 414 414 414 414 MxSgAt= 28 MxSgA2= 28. 1 -3.74302806e-01 1.26038446e+00 1.10926175e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 15 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003693948 0.000874389 -0.001037344 -0.002253395 0.001317329 -0.001614280 -0.003059939 -0.002867871 0.002221368 -0.000459968 0.002179460 0.003894286 0.001364314 -0.000410768 -0.001347443 -0.001182156 0.002928058 0.001162170 -0.001489013 -0.002445149 0.000050312 0.004178288 -0.000468889 -0.000435745 -0.001883397 -0.002442024 0.000508294 0.000068571 0.000581365 0.000274630 0.000697870 0.000806604 -0.000274836 -0.001046660 0.003181859 -0.002631001 -0.002294894 -0.003732456 -0.000908181 0.002578827 -0.000016728 -0.001076044 0.000787121 -0.000831397 -0.000436878 0.000746656 0.000027455 0.000466656 0.000375946 0.000512664 -0.000604512 -0.001277925 -0.000046556 0.000463637 -0.000269716 -0.000685677 -0.000096155 0.000963368 -0.000194493 -0.000295629 0.000613535 0.000492241 0.000770991 -0.000499537 -0.001093639 0.000576507 0.000243429 0.000781191 0.000938433 0.000976195 -0.000115452 -0.000628535 -0.000173853 0.000753629 -0.000722647 -0.000574864 -0.000648512 0.000086356 -0.000075707 0.000634902 0.001038898 -0.000747044 0.000928467 -0.000343306 0.004178288 0.001477900 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1047.75740193392 -1047.75740247340 -0.000000539472 -1047.75740246495 0.000000008445 -1047.75740248412 -0.000000019164 -1047.75740248426 -0.000000000149 -1047.75740248433 -0.000000000070 -1047.75740248436 -0.000000000028 -1047.75740248441 -0.000000000049 -1047.75740248439 0.000000000018 -1047.75740248 9 1.044464461500e+03 -4.695928140822e+03 1.489314607603e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830801075 LenY= 2830629238 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) PT15726.200S 2024-05-17T12:19:33.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.767888 -0.201208 -0.342822 -0.354772 -0.330874 -0.513416 -0.260028 -0.020624 0.173486 -0.625680 -0.104361 -0.333188 -0.341161 -0.249629 0.175145 0.190402 0.194682 0.195099 0.322387 0.197906 0.192473 0.186724 0.186847 0.194136 0.193091 0.162773 0.172086 0.172637 -0.00000 -77.21281 -19.17711 -19.16814 -19.16709 -19.10434 -19.09424 -14.34366 -10.28273 -10.26468 -10.22909 -10.22787 -10.19659 -10.18234 -10.16823 -6.69261 -4.85539 -4.85464 -4.85310 -1.12173 -1.06416 -1.05035 -1.04302 -0.98943 -0.92670 -0.81245 -0.74459 -0.73305 -0.70865 -0.69873 -0.64163 -0.59321 -0.57099 -0.54029 -0.53076 -0.50784 -0.49620 -0.48242 -0.46552 -0.46327 -0.45788 -0.45244 -0.44627 -0.44072 -0.43371 -0.41926 -0.40347 -0.39421 -0.38979 -0.38745 -0.37661 -0.36694 -0.35275 -0.34371 -0.33622 -0.32032 -0.31164 -0.27531 -0.27186 -0.26058 -0.04471 -0.00250 0.01085 0.01894 0.02167 0.02925 0.03137 0.03776 0.04538 0.05364 0.05459 0.05818 0.06288 0.06793 0.07498 0.07756 0.08131 0.08274 0.08730 0.08785 0.09726 0.10249 0.10744 0.10943 0.11586 0.11990 0.12576 0.12658 0.13185 0.13607 0.14382 0.14742 0.15016 0.15594 0.16672 0.16843 0.17258 0.17667 0.18169 0.18310 0.18693 0.19080 0.19258 0.19646 0.20843 0.21170 0.21586 0.22016 0.22692 0.22968 0.23505 0.23773 0.24357 0.24760 0.25550 0.26067 0.26567 0.27106 0.27354 0.27646 0.27901 0.28765 0.28974 0.29359 0.29805 0.30779 0.30900 0.31616 0.32794 0.33416 0.33796 0.34096 0.35188 0.35651 0.35813 0.36562 0.37837 0.38538 0.39047 0.39245 0.40278 0.41546 0.42119 0.43606 0.44243 0.44867 0.45545 0.46635 0.47565 0.48654 0.49550 0.50130 0.51242 0.51801 0.53701 0.54738 0.55275 0.55741 0.56681 0.58498 0.59870 0.61414 0.61574 0.62095 0.62650 0.63278 0.65295 0.66293 0.66805 0.66955 0.67427 0.68131 0.69747 0.70036 0.70976 0.72087 0.72590 0.73662 0.74263 0.74984 0.76546 0.77468 0.79332 0.82733 0.84982 0.85378 0.86393 0.88499 0.89735 0.92321 0.93963 0.95090 0.96100 0.97286 0.99546 1.00123 1.01191 1.03144 1.03708 1.03897 1.04518 1.06069 1.08826 1.09102 1.11340 1.13306 1.13826 1.14968 1.15997 1.17741 1.18920 1.19576 1.21240 1.22883 1.23403 1.24496 1.26478 1.27183 1.28481 1.29904 1.31309 1.34905 1.37940 1.39257 1.40215 1.41288 1.44699 1.45423 1.45672 1.46691 1.48161 1.50059 1.51726 1.53341 1.54464 1.55277 1.56057 1.56350 1.56553 1.56835 1.58356 1.58765 1.59071 1.61372 1.63148 1.63632 1.66231 1.66685 1.68191 1.68820 1.69308 1.70437 1.71505 1.72875 1.74525 1.75476 1.76046 1.77402 1.78359 1.81357 1.81437 1.83685 1.85383 1.85517 1.89117 1.90640 1.91025 1.98364 1.99096 1.99950 2.00470 2.03018 2.04132 2.06678 2.07858 2.09116 2.12471 2.12954 2.13289 2.14438 2.18058 2.19436 2.23221 2.28783 2.32891 2.36503 2.39881 2.42813 2.43957 2.45306 2.46804 2.47663 2.48822 2.49343 2.50118 2.51147 2.52237 2.52926 2.53679 2.55803 2.56092 2.56554 2.58027 2.60041 2.60782 2.61604 2.61909 2.64052 2.67411 2.70831 2.71273 2.74446 2.76406 2.77192 2.79346 2.82065 2.83095 2.84257 2.85193 2.85450 2.86507 2.87076 2.90517 2.91165 2.94791 2.96433 2.96929 2.97671 2.98802 3.00164 3.01817 3.02496 3.04387 3.07494 3.08136 3.08804 3.10888 3.13310 3.14434 3.20972 3.25953 3.29220 3.34439 3.35988 3.38532 3.43222 3.45495 3.59293 3.61376 3.64063 3.65833 3.74176 3.77723 3.78334 3.80611 3.81143 3.81740 3.82154 3.87737 3.90920 3.92621 3.98624 4.01233 4.06493 4.13286 4.39083 4.85363 4.98700 4.99736 5.00415 5.03504 5.04957 5.06464 5.07449 5.13006 5.14184 5.17091 5.26094 5.26412 5.44729 5.48703 5.58140 5.78324 7.29406 13.95644 13.97459 14.14104 23.66802 23.85956 23.90533 23.91598 23.93465 23.98011 24.22054 35.59808 49.88162 49.88729 49.90814 49.94297 50.03577 163.38305 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.769337 -0.204837 -0.349775 -0.355328 -0.350929 -0.516371 -0.262571 -0.018540 0.165347 -0.611085 -0.100580 -0.318303 -0.327581 -0.248450 0.175880 0.188383 0.194239 0.194095 0.321731 0.197228 0.191210 0.186355 0.186438 0.193214 0.192394 0.163014 0.172437 0.173050 -0.00000 -4.11897696e-01 1.28218935e+00 1.10367713e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0469 3.2590 2.8053 4.4257 -89.7932 -75.4839 -96.8021 -20.3781 21.5757 2.8261 -2.4335 11.8758 -9.4423 -20.3781 21.5757 2.8261 -57.3139 25.4585 15.1099 31.5440 51.1197 31.1554 -3.9689 3.6635 6.7555 0.3356 -3592.5879 -920.9465 -401.3709 -320.0211 213.8629 -23.4246 19.4431 37.8115 -2.3405 -731.9381 -758.9421 -221.2824 16.5947 55.1938 -19.3504 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1047.7574025 6.271E-10 8.328E-6 0.7777596,7.4427884,-8.220548,17.1792042,12.6829799,-6.2253476 C01 [X(C7H14N1O5P1)] 0.3027235 1.0788608 -1.3327379 0.000018343 -0.000004278 -0.000005191 0.000014862 -0.000000890 -0.000006553 -0.000016090 0.000002108 -0.000007172 -0.000017543 -0.000009261 -0.000000098 -0.000010213 -0.000004283 0.000013337 0.000002353 0.000002380 -0.000007928 0.000006399 0.000012727 -0.000000907 -0.000017051 0.000000321 0.000018571 0.000013726 0.000002526 -0.000009053 0.000008291 -0.000005631 -0.000006064 -0.000008876 0.000000659 0.000005946 0.000015435 -0.000017779 0.000022754 0.000019511 0.000009864 -0.000001026 -0.000008048 0.000008552 -0.000002351 -0.000001500 0.000000356 -0.000000764 0.000003249 -0.000000863 -0.000001159 0.000005268 -0.000000176 -0.000002736 0.000003716 0.000003450 -0.000003722 -0.000005634 0.000005343 -0.000006655 -0.000008749 -0.000002572 0.000002898 -0.000007604 -0.000000819 0.000001743 -0.000009035 0.000000410 0.000002847 0.000000594 -0.000006891 0.000003223 0.000000172 -0.000009809 0.000005899 0.000002628 -0.000008685 0.000002642 -0.000002362 0.000007738 -0.000003339 -0.000001063 0.000009089 -0.000006808 -0.000000779 0.000006413 -0.000008332 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9009,.3874,.4789;-.6316,-.2636,1.223;-1.2484,1.6157,-.291;-2.3018,-.5909,-.7205;-2.9788,.6739,1.4559;3.1502,-1.29,-.7166;3.657,.8771,-.3164;.528,-.7577,.586;1.5011,.1253,.3404;.4661,-2.2259,.3686;2.8155,-.1817,-.2705;-2.0326,2.4461,-1.1947;-3.1854,-1.7253,-.4916;4.9965,.774,-.8736;1.3152,1.1582,.6124;-.302,-2.4553,-.3775;.1743,-2.7149,1.3032;1.4224,-2.6128,.0276;3.3578,1.76,.0712;-2.8751,2.8912,-.6622;-2.3814,1.8497,-2.0392;-1.3551,3.2245,-1.5394;-3.204,-2.2776,-1.4291;-4.1863,-1.3707,-.2421;-2.7977,-2.3597,.3074;5.4703,1.7536,-.8204;4.9598,.4518,-1.9175;5.6006,.0548,-.3135; Gaussian 16 GINC-CIBELES2-138 APULGAR Optimization Monocrotophos CONF29 octanol EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9009,.3874,.4789;-.6316,-.2636,1.223;-1.2484,1.6157,-.291;-2.3018,-.5909,-.7205;-2.9788,.6739,1.4559;3.1502,-1.29,-.7166;3.657,.8771,-.3164;.528,-.7577,.586;1.5011,.1253,.3404;.4661,-2.2259,.3686;2.8155,-.1817,-.2705;-2.0326,2.4461,-1.1947;-3.1854,-1.7253,-.4916;4.9965,.774,-.8736;1.3152,1.1582,.6124;-.302,-2.4553,-.3775;.1743,-2.7149,1.3032;1.4224,-2.6128,.0276;3.3578,1.76,.0712;-2.8751,2.8912,-.6622;-2.3814,1.8497,-2.0392;-1.3551,3.2245,-1.5394;-3.204,-2.2776,-1.4291;-4.1863,-1.3707,-.2421;-2.7977,-2.3597,.3074;5.4703,1.7536,-.8204;4.9598,.4518,-1.9175;5.6006,.0548,-.3135; Optimization Monocrotophos CONF29 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/octanol/CONF29/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 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1.609 1.5897 1.5989 1.4827 1.4123 1.4564 1.456 1.2407 1.3533 1.4544 1.0096 1.3367 1.4855 1.4816 1.0841 1.0951 1.0945 1.0865 1.0915 1.0912 1.088 1.0882 1.0908 1.0915 1.0895 1.0931 1.0936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 11 11 14 2 2 9 8 8 11 8 8 8 16 16 17 6 6 7 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 12 13 14 19 19 9 10 10 11 15 15 16 17 18 17 18 18 7 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 102.2849 107.2874 110.3005 102.2625 117.9206 115.4826 125.4987 121.3334 120.7273 122.0237 119.1348 118.8182 116.7078 112.1815 131.0229 125.7753 117.2888 116.9359 109.636 109.131 111.1763 107.5276 109.2055 110.09 121.2591 124.9423 113.7976 110.2077 109.9197 105.6207 110.709 110.0926 110.173 105.6852 109.8518 110.6299 110.2688 109.9788 110.3324 108.5507 110.8419 111.0485 109.0394 109.0338 108.2891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 19 19 11 11 11 19 19 19 2 2 10 10 2 2 2 9 9 9 8 8 15 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 2 2 2 3 3 3 4 4 4 8 8 12 12 12 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 12 12 12 13 13 13 9 10 20 21 22 23 24 25 6 9 6 9 26 27 28 26 27 28 11 15 11 15 16 17 18 16 17 18 6 7 6 7 -59.0807 48.1022 174.6549 175.3104 64.2986 -63.5418 85.7368 -167.0645 -37.6883 86.9298 -96.0988 58.5932 -63.6952 177.4763 -173.9053 67.1515 -54.898 -0.6754 179.6795 -178.8954 1.4595 178.761 59.0288 -61.3887 -3.0136 -122.7457 116.8367 177.6667 -2.2578 1.3847 -178.5397 68.3202 -49.2102 -170.8305 -115.2665 127.2032 5.5829 5.0611 -175.309 -175.0142 4.6157 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00066 0.00147 0.00168 0.00186 0.00289 0.00356 0.00398 0.00446 0.00971 0.01572 0.01926 0.02066 0.02178 0.03173 0.05391 0.05503 0.05639 0.05952 0.06018 0.08370 0.08392 0.08401 0.08405 0.10611 0.11330 0.11712 0.11904 0.12328 0.12518 0.12903 0.12954 0.13144 0.13479 0.14068 0.14520 0.14816 0.15829 0.16078 0.16960 0.17583 0.18643 0.18783 0.18937 0.18964 0.19198 0.19629 0.20716 0.21324 0.23338 0.27344 0.29575 0.31430 0.32220 0.32996 0.33156 0.33251 0.33569 0.33823 0.33833 0.33935 0.34322 0.34362 0.34586 0.35332 0.35368 0.35478 0.35538 0.36013 0.37001 0.37483 0.39653 0.40634 0.45224 0.46876 0.47236 0.60819 0.63205 0.72686 Angle between quadratic step and forces= 78.38 degrees. 1 2 3 0.00113352 0.00000119 0.00000000 0.00000112 0.00000004 0.00000004 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 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 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 3.04050 3.00407 3.02145 2.80198 2.66895 2.75228 2.75151 2.34459 2.55734 2.74842 1.90790 2.52598 2.80720 2.79983 2.04860 2.06944 2.06828 2.05314 2.06272 2.06205 2.05604 2.05647 2.06129 2.06255 2.05879 2.06566 2.06656 1.78521 1.87252 1.92511 1.78482 2.05810 2.01555 2.19037 2.11767 2.10709 2.12972 2.07929 2.07377 2.03694 1.95794 2.28678 2.19519 2.04708 2.04092 1.91351 1.90469 1.94039 1.87671 1.90600 1.92143 2.11637 2.18065 1.98614 1.92349 1.91846 1.84343 1.93224 1.92148 1.92288 1.84455 1.91728 1.93086 1.92455 1.91949 1.92566 1.89457 1.93456 1.93816 1.90310 1.90300 1.89000 -1.03115 0.83954 3.04830 3.05974 1.12222 -1.10901 1.49639 -2.91583 -0.65778 1.51721 -1.67724 1.02264 -1.11169 3.09755 -3.03522 1.17201 -0.95815 -0.01179 3.13600 -3.12231 0.02547 3.11997 1.03025 -1.07144 -0.05260 -2.14232 2.03919 3.10087 -0.03941 0.02417 -3.11611 1.19241 -0.85888 -2.98155 -2.01178 2.22011 0.09744 0.08833 -3.05972 -3.05457 0.08056 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 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 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -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 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00001 0.00002 -0.00007 -0.00010 -0.00007 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00004 -0.00003 0.00000 0.00008 -0.00004 -0.00003 0.00002 -0.00003 0.00010 0.00011 0.00000 -0.00002 0.00001 0.00004 -0.00002 0.00009 -0.00006 0.00003 -0.00003 -0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00007 0.00001 0.00004 -0.00005 -0.00004 -0.00002 0.00004 0.00005 0.00002 -0.00002 -0.00003 -0.00004 0.00001 0.00014 -0.00012 -0.00001 -0.00000 -0.00002 0.00039 0.00039 0.00038 -0.00014 -0.00022 -0.00017 -0.00097 -0.00095 -0.00096 0.00026 0.00033 -0.00075 -0.00073 -0.00074 -0.00031 -0.00033 -0.00032 0.00040 0.00035 -0.00091 -0.00096 0.00220 0.00212 0.00213 0.00350 0.00342 0.00343 0.00002 0.00002 -0.00007 -0.00007 0.00025 0.00023 0.00022 0.00034 0.00032 0.00030 -0.00001 0.00004 -0.00001 0.00004 -0.00000 -0.00003 0.00001 0.00002 -0.00007 -0.00010 -0.00007 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00004 -0.00003 0.00000 0.00008 -0.00004 -0.00003 0.00002 -0.00003 0.00010 0.00011 0.00000 -0.00002 0.00001 0.00004 -0.00002 0.00009 -0.00006 0.00003 -0.00003 -0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00007 0.00001 0.00004 -0.00005 -0.00004 -0.00002 0.00004 0.00005 0.00002 -0.00002 -0.00003 -0.00004 0.00001 0.00014 -0.00012 -0.00001 -0.00000 -0.00002 0.00039 0.00039 0.00038 -0.00014 -0.00022 -0.00017 -0.00097 -0.00095 -0.00096 0.00026 0.00033 -0.00075 -0.00073 -0.00074 -0.00031 -0.00033 -0.00032 0.00040 0.00035 -0.00091 -0.00096 0.00220 0.00212 0.00213 0.00350 0.00342 0.00343 0.00002 0.00002 -0.00007 -0.00007 0.00025 0.00023 0.00022 0.00034 0.00032 0.00030 -0.00001 0.00004 -0.00001 0.00004 3.04049 3.00404 3.02146 2.80200 2.66888 2.75218 2.75144 2.34460 2.55736 2.74841 1.90790 2.52600 2.80721 2.79979 2.04860 2.06944 2.06828 2.05314 2.06273 2.06206 2.05605 2.05647 2.06130 2.06256 2.05879 2.06571 2.06653 1.78521 1.87260 1.92507 1.78479 2.05813 2.01552 2.19047 2.11778 2.10709 2.12969 2.07931 2.07381 2.03691 1.95802 2.28672 2.19522 2.04705 2.04092 1.91352 1.90470 1.94036 1.87672 1.90598 1.92146 2.11635 2.18067 1.98614 1.92356 1.91847 1.84347 1.93218 1.92143 1.92286 1.84459 1.91732 1.93087 1.92453 1.91946 1.92562 1.89458 1.93470 1.93805 1.90309 1.90299 1.88998 -1.03076 0.83993 3.04869 3.05961 1.12201 -1.10919 1.49542 -2.91677 -0.65874 1.51747 -1.67691 1.02190 -1.11242 3.09681 -3.03553 1.17168 -0.95848 -0.01139 3.13635 -3.12323 0.02451 3.12217 1.03236 -1.06931 -0.04909 -2.13889 2.04262 3.10089 -0.03939 0.02410 -3.11618 1.19266 -0.85865 -2.98134 -2.01144 2.22043 0.09774 0.08832 -3.05968 -3.05458 0.08060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.005216 0.001133 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.158586e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 414 A 400 A 400 630 414 59 59 1114.4094246778 28 28 28 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 -0.0253765771 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.608963 0.000000 1.589685 2.490842 0.000000 1.598883 2.583434 2.482580 0.000000 1.482742 2.538243 2.633065 2.606703 0.000000 5.454994 4.372380 5.288842 5.496668 6.792786 0.000000 5.635850 4.697127 4.960752 6.150268 6.871445 2.261251 0.000000 2.687489 1.412347 3.091523 3.121344 3.886440 2.975869 3.643768 0.000000 3.414874 2.340609 3.190497 4.012537 4.649162 2.416649 2.375843 1.336692 0.000000 3.527659 2.405338 4.258168 3.394200 4.632353 3.042657 4.503248 1.485504 2.569063 0.000000 4.809347 3.757584 4.443650 5.153300 6.106263 1.240703 1.353288 2.509476 1.481604 3.179039 0.000000 2.656369 3.892362 1.456442 3.085599 3.325891 6.406937 5.966975 4.471217 4.497695 5.524018 5.591378 0.000000 2.656218 3.405692 3.867111 1.456037 3.097044 6.354571 7.322711 3.985905 5.106900 3.784743 6.200188 4.384543 0.000000 7.039383 6.094887 6.328215 7.426415 8.309173 2.773728 1.454403 4.944017 3.756675 5.573733 2.456432 7.232365 8.563667 0.000000 3.309882 2.486811 2.756345 4.233044 4.402821 3.335704 2.534891 2.071397 1.084071 3.497430 2.196707 4.016467 5.457923 3.988422 0.000000 3.372126 2.733870 4.180460 2.755537 4.507646 3.659342 5.175178 2.121154 3.228981 1.095098 3.859964 5.261854 2.976600 6.224856 4.080748 0.000000 3.822378 2.581634 4.829021 3.839024 4.631374 3.868577 5.258757 2.114312 3.279348 1.094489 3.983597 6.143781 3.935573 6.337527 4.096258 1.766093 0.000000 4.499953 3.341670 5.011466 4.303202 5.675680 2.299799 4.158280 2.133824 2.757095 1.086476 2.817750 6.246916 4.721161 5.005701 3.817552 1.778329 1.787530 0.000000 5.450117 4.619134 4.622610 6.179336 6.576423 3.156928 1.009617 3.822410 2.488347 4.933262 2.044780 5.579332 7.434873 2.133129 2.197061 5.600366 5.628203 4.782160 0.000000 2.918871 4.305800 2.100235 3.529444 3.068097 7.334178 6.844348 5.143298 5.273157 6.197619 6.479138 1.091545 4.630031 8.154120 4.710293 5.940302 6.677568 7.017019 6.377017 0.000000 2.951265 4.262651 2.096390 2.775238 3.735657 6.496664 6.354299 4.706927 4.869300 5.524166 5.853483 1.091192 3.977715 7.546519 4.601576 5.061515 6.208024 6.217344 6.115583 1.795705 0.000000 3.524289 4.507936 2.039208 4.015529 4.256071 6.430868 5.668116 4.890951 4.614812 6.055089 5.532320 1.088011 5.380422 6.840404 4.003838 5.892371 6.759922 6.651682 5.191332 1.786399 1.786985 0.000000 3.527167 4.207997 4.503058 2.039865 4.133450 6.469837 7.633047 4.505406 5.571610 4.087015 6.478339 4.872503 1.088236 8.767487 6.032851 3.091735 4.366870 4.861846 7.849179 5.235741 4.252530 5.805566 0.000000 2.972230 4.001080 4.189597 2.094885 2.919209 7.352339 8.159442 4.825665 5.909674 4.769649 7.102112 4.484935 1.090786 9.451104 6.114946 4.035199 4.817695 5.750955 8.173929 4.478799 4.105936 5.551187 1.787878 0.000000 2.894881 3.150235 4.308368 2.105033 3.248793 6.129445 7.247669 3.701956 4.965441 3.267094 6.048533 5.092903 1.091456 8.483148 5.420708 2.589701 3.154446 4.236886 7.410592 5.340206 4.837265 6.056035 1.785269 1.791211 0.000000 7.608537 6.743739 6.740946 8.118665 8.816783 3.828477 2.076159 5.719306 4.444527 6.503224 3.331100 7.544094 9.334506 1.089465 4.435366 7.157587 7.247406 6.014200 2.293030 8.424125 7.946388 7.019044 9.584614 10.165988 9.303273 0.000000 7.267437 6.452733 6.522349 7.433062 8.628458 2.783995 2.107473 5.231653 4.143346 5.708670 2.777056 7.307030 8.550860 1.093102 4.492421 6.205591 6.580391 5.068390 2.869241 8.301314 7.474111 6.907115 8.621784 9.475236 8.545907 1.777299 0.000000 7.550571 6.426684 7.024622 7.939167 8.781832 2.824041 2.110376 5.215336 4.151948 5.659443 2.795471 8.047384 8.966298 1.093578 4.520971 6.414456 6.303107 4.968877 2.843603 8.944531 8.361389 7.741562 9.176322 9.890463 8.760468 1.777625 1.772299 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9476,.2849,-.3906;.7446,-.4894,-1.1269;1.2385,1.6188,.1044;2.2328,-.4787,.9849;3.1104,.4137,-1.3017;-3.2024,-1.2083,.6114;-3.6551,.859,-.1852;-.4708,-.8797,-.5226;-1.4551,.0246,-.5141;-.4396,-2.2913,-.0608;-2.8209,-.1867,.0197;1.9455,2.5929,.9244;3.1246,-1.6289,1.0263;-5.0396,.8398,.2599;-1.2379,.9996,-.9355;.2573,-2.3886,.7783;-.0695,-2.926,-.872;-1.4253,-2.6234,.2529;-3.3159,1.6678,-.6852;2.8355,2.9499,.4028;2.2133,2.147,1.8836;1.246,3.4127,1.074;3.0555,-2.0184,2.0401;4.1464,-1.3132,.8116;2.8047,-2.3895,.3119;-5.4994,1.7936,.0036;-5.0984,.695,1.3418;-5.5969,.0335,-.225; 1.0845073 0.3156974 0.2762300 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= 400 RedAO= T EigKep= 4.02D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 414 414 414 414 414 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.75740248431 -1047.75740248 1 1.044464461814e+03 -4.695928140957e+03 1.489314607423e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830801075 LenY= 2830629238 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8674 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 840000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.31D-14 1.15D-09 XBig12= 1.25D+02 6.88D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.31D-14 1.15D-09 XBig12= 1.63D+01 7.26D-01. 84 vectors produced by pass 2 Test12= 2.31D-14 1.15D-09 XBig12= 1.65D-01 4.79D-02. 84 vectors produced by pass 3 Test12= 2.31D-14 1.15D-09 XBig12= 7.93D-04 3.56D-03. 84 vectors produced by pass 4 Test12= 2.31D-14 1.15D-09 XBig12= 1.93D-06 1.14D-04. 72 vectors produced by pass 5 Test12= 2.31D-14 1.15D-09 XBig12= 2.90D-09 3.27D-06. 21 vectors produced by pass 6 Test12= 2.31D-14 1.15D-09 XBig12= 3.75D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.31D-14 1.15D-09 XBig12= 4.92D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 516 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.953 -22.339 175.988 -8.092 -7.805 136.006 202.060 -24.119 186.651 -10.527 -9.677 149.953 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11473.500S 2024-05-17T12:31:48.000 -77.21281 -19.17711 -19.16814 -19.16709 -19.10434 -19.09424 -14.34366 -10.28273 -10.26468 -10.22909 -10.22787 -10.19659 -10.18234 -10.16823 -6.69261 -4.85539 -4.85464 -4.85310 -1.12173 -1.06416 -1.05035 -1.04302 -0.98943 -0.92670 -0.81245 -0.74459 -0.73305 -0.70865 -0.69873 -0.64163 -0.59321 -0.57099 -0.54029 -0.53076 -0.50784 -0.49620 -0.48242 -0.46552 -0.46327 -0.45788 -0.45244 -0.44627 -0.44072 -0.43371 -0.41926 -0.40347 -0.39421 -0.38979 -0.38745 -0.37661 -0.36694 -0.35275 -0.34371 -0.33622 -0.32032 -0.31164 -0.27531 -0.27186 -0.26058 -0.04471 -0.00250 0.01085 0.01894 0.02167 0.02925 0.03137 0.03776 0.04538 0.05364 0.05459 0.05818 0.06288 0.06793 0.07498 0.07756 0.08131 0.08274 0.08730 0.08785 0.09726 0.10249 0.10744 0.10943 0.11586 0.11990 0.12576 0.12658 0.13185 0.13607 0.14382 0.14742 0.15016 0.15594 0.16672 0.16843 0.17258 0.17667 0.18169 0.18310 0.18693 0.19080 0.19258 0.19646 0.20843 0.21170 0.21586 0.22016 0.22692 0.22968 0.23505 0.23773 0.24357 0.24760 0.25550 0.26067 0.26567 0.27106 0.27354 0.27646 0.27901 0.28765 0.28974 0.29359 0.29805 0.30779 0.30900 0.31616 0.32794 0.33416 0.33796 0.34096 0.35188 0.35651 0.35813 0.36562 0.37837 0.38538 0.39047 0.39245 0.40278 0.41546 0.42119 0.43606 0.44243 0.44867 0.45545 0.46635 0.47565 0.48654 0.49550 0.50130 0.51242 0.51801 0.53701 0.54738 0.55275 0.55741 0.56681 0.58498 0.59870 0.61414 0.61574 0.62095 0.62650 0.63278 0.65295 0.66293 0.66805 0.66955 0.67427 0.68131 0.69747 0.70036 0.70976 0.72087 0.72590 0.73662 0.74263 0.74984 0.76546 0.77468 0.79332 0.82733 0.84982 0.85378 0.86393 0.88499 0.89735 0.92321 0.93963 0.95090 0.96100 0.97286 0.99546 1.00123 1.01191 1.03144 1.03708 1.03897 1.04518 1.06069 1.08826 1.09102 1.11340 1.13306 1.13826 1.14968 1.15997 1.17741 1.18920 1.19576 1.21240 1.22883 1.23403 1.24496 1.26478 1.27183 1.28481 1.29904 1.31309 1.34905 1.37940 1.39257 1.40215 1.41288 1.44699 1.45423 1.45672 1.46691 1.48161 1.50059 1.51726 1.53341 1.54464 1.55277 1.56057 1.56350 1.56553 1.56835 1.58356 1.58765 1.59071 1.61372 1.63148 1.63632 1.66231 1.66685 1.68191 1.68820 1.69308 1.70437 1.71505 1.72875 1.74525 1.75476 1.76046 1.77402 1.78359 1.81357 1.81437 1.83685 1.85383 1.85517 1.89117 1.90640 1.91025 1.98364 1.99096 1.99950 2.00470 2.03018 2.04132 2.06678 2.07858 2.09116 2.12471 2.12954 2.13289 2.14438 2.18058 2.19436 2.23221 2.28783 2.32891 2.36503 2.39881 2.42813 2.43957 2.45306 2.46804 2.47663 2.48822 2.49343 2.50118 2.51147 2.52237 2.52926 2.53679 2.55803 2.56092 2.56554 2.58027 2.60041 2.60782 2.61604 2.61909 2.64052 2.67411 2.70831 2.71273 2.74446 2.76406 2.77192 2.79346 2.82065 2.83095 2.84257 2.85193 2.85450 2.86507 2.87076 2.90517 2.91165 2.94791 2.96433 2.96929 2.97671 2.98802 3.00164 3.01817 3.02496 3.04387 3.07494 3.08136 3.08804 3.10888 3.13310 3.14434 3.20972 3.25953 3.29220 3.34439 3.35988 3.38532 3.43222 3.45495 3.59293 3.61376 3.64063 3.65833 3.74176 3.77723 3.78334 3.80611 3.81143 3.81740 3.82154 3.87737 3.90920 3.92621 3.98624 4.01233 4.06493 4.13286 4.39083 4.85363 4.98700 4.99736 5.00415 5.03504 5.04957 5.06464 5.07449 5.13006 5.14184 5.17091 5.26094 5.26412 5.44729 5.48703 5.58140 5.78324 7.29406 13.95644 13.97459 14.14104 23.66802 23.85956 23.90533 23.91598 23.93465 23.98011 24.22054 35.59808 49.88162 49.88729 49.90814 49.94297 50.03577 163.38305 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.769337 -0.204837 -0.349775 -0.355328 -0.350929 -0.516371 -0.262571 -0.018540 0.165347 -0.611085 -0.100580 -0.318303 -0.327581 -0.248450 0.175880 0.188383 0.194239 0.194095 0.321731 0.197228 0.191210 0.186355 0.186438 0.193214 0.192394 0.163014 0.172437 0.173050 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 P O O O O O N C C C C C C C 0.769337 -0.204837 -0.349775 -0.355328 -0.350929 -0.516371 0.059160 -0.018540 0.341227 -0.034369 -0.100580 0.256488 0.244466 0.260050 0.00000 -4.11897736e-01 1.28218943e+00 1.10367717e+00 2.04953440e+02 -2.23389239e+01 1.75987623e+02 -8.09185600e+00 -7.80451647e+00 1.36006498e+02 -7.8559 -0.0017 -0.0015 -0.0008 11.5032 24.3718 29.2832 42.1673 47.6148 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9082 41.2225 47.4759 69.7950 75.1166 92.1408 109.9356 115.5645 122.0155 139.8768 156.1796 178.5594 199.7260 211.9699 236.8391 266.7504 302.9510 309.6955 363.6997 394.2206 436.8303 444.3534 469.3135 488.7023 524.2471 560.7375 700.7330 749.9020 762.4813 806.5581 812.0532 877.7391 901.7406 981.3418 1014.7488 1030.1430 1053.0673 1065.2173 1096.8319 1147.9166 1152.2244 1170.1498 1170.6286 1189.0503 1194.7747 1196.3119 1235.0638 1265.2620 1388.7779 1422.1053 1449.9101 1453.9098 1469.8567 1474.3309 1475.2938 1475.9667 1482.3302 1484.2582 1484.7915 1485.0099 1494.0350 1548.6084 1632.1058 1716.7156 3032.9650 3033.2746 3048.2041 3049.6970 3084.6441 3087.1053 3131.8559 3132.1910 3138.1840 3157.7812 3158.8581 3165.2363 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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) 0 1-A -1047.7574025 6.49E-10 8.33E-6 0.2208214 0.2385244 -1047.5188781 -1047.5179339 -1047.5839594 0.7777589,7.4427887,-8.2205476,17.1792052,12.6829809,-6.2253479 C01 [X(C7H14N1O5P1)] 0.3027236 1.0788609 -1.3327379 3.7902976 0.1128817 -0.4122955 -0.4761998 3.2751742 -0.0720973 0.5918704 0.1259697 2.9294347 -2.7656252 0.4187453 0.1771845 0.9622937 -1.0137416 -0.0346874 0.2689923 0.0512461 -0.8587689 -0.9776772 -0.0271966 0.0179255 0.198071 -1.6377994 0.6344325 -0.2112204 0.7228617 -1.2009789 -1.2063867 -0.5188648 -0.0497046 -0.5847634 -1.6319258 -0.2914499 -0.3783451 -0.4484317 -0.9970787 -1.3884174 0.0711299 0.390155 0.1573758 -1.0192754 -0.0917008 0.2667985 -0.1329321 -1.2406948 -1.0232803 0.2299666 0.2351393 0.0663559 -1.6438734 -0.3116418 0.2101234 -0.4055265 -0.7291585 -1.1961086 -0.5515972 0.0818391 -0.6342978 -1.2278632 0.0539649 0.1060503 0.0544072 -0.543149 1.9320179 0.0242933 -0.481054 0.107674 1.0446836 0.0379328 -0.8372486 0.1502041 0.2188357 -1.1177394 -0.1361185 0.2172298 -0.3385185 -0.2892594 0.1234496 0.3063487 0.038334 -0.3008708 -0.2686191 -0.1412202 0.0647432 -0.0095714 -0.3056939 -0.0586159 0.0651335 -0.0553724 0.1027686 2.0650256 0.5090801 -0.4866237 0.4016528 2.2489589 0.347502 -0.5738804 0.321241 0.6618403 0.4623985 -0.3683654 0.2870896 -0.2130818 0.6917359 -0.3233016 0.2212755 -0.3889629 0.6652581 0.6627451 0.4333106 0.0377983 0.4428155 0.8674563 0.037402 -0.0689987 -0.1091314 0.2672041 0.6436076 0.0240387 -0.1139283 -0.0201251 0.2523683 -0.0111745 -0.1352528 -0.0349924 0.3384318 0.0730533 -0.0053065 0.0703017 0.0145954 -0.0142357 -0.0490407 0.0656698 -0.0442993 0.1773802 0.0474979 -0.0243855 -0.0978858 -0.086877 0.0285455 0.0210464 -0.119183 -0.0389564 0.0372462 0.1386538 -0.0106203 0.0494864 -0.0864663 0.0089704 0.0481689 0.0625965 0.0766629 -0.0396949 0.0754908 0.0848537 0.0130354 0.0660518 0.0731305 -0.0162169 0.0147411 -0.0262183 0.1179009 0.1554197 -0.0429841 0.0780407 0.0367908 0.3142175 -0.0305218 0.0922395 -0.0115361 0.3334616 -0.0300023 0.1306782 0.0088361 0.0722243 0.0356718 0.0210343 0.0805522 -0.0141992 -0.005201 0.0669386 0.043437 -0.079155 -0.0221957 -0.0150913 -0.0854894 -0.078298 -0.0054567 -0.0495448 -0.0028491 -0.0843702 0.0230204 -0.0399204 -0.0189882 0.0836294 -0.0166103 0.0758358 0.0653297 0.0795409 -0.0402141 0.0308021 -0.0654257 0.0053153 -0.0573697 0.0000151 -0.097507 -0.0427971 -0.107653 -0.0289049 0.0231237 0.0591514 -0.00329 -0.0250459 0.0585045 0.0157174 0.1093992 0.0271701 0.0113747 -0.0922669 -0.034781 -0.0301805 0.0527167 -0.0420875 0.1263246 -0.0032934 0.0075761 -0.0581211 0.0290951 -0.1073683 -0.087639 -0.0097864 0.0199462 -0.0275198 0.1109979 -0.037364 -0.0558319 -0.0245926 0.0121442 0.0873008 -0.0745225 0.0747117 -0.0239977 -0.1289947 -0.105711 0.0003114 0.0026603 0.1223957 0.0053277 0.0813833 -0.0444444 0.1062356 0.0047366 202.6383023|20.4847844|177.1272878|-17.7496718|-0.8804985|137.1819715 0.000018357 -0.000004293 -0.000005208 0.000014865 -0.000000890 -0.000006555 -0.000016089 0.000002113 -0.000007172 -0.000017546 -0.000009260 -0.000000093 -0.000010224 -0.000004279 0.000013347 0.000002356 0.000002367 -0.000007934 0.000006397 0.000012721 -0.000000908 -0.000017058 0.000000323 0.000018576 0.000013724 0.000002520 -0.000009055 0.000008293 -0.000005630 -0.000006063 -0.000008876 0.000000685 0.000005955 0.000015435 -0.000017779 0.000022754 0.000019516 0.000009872 -0.000001028 -0.000008051 0.000008552 -0.000002350 -0.000001499 0.000000356 -0.000000764 0.000003250 -0.000000863 -0.000001159 0.000005268 -0.000000175 -0.000002737 0.000003716 0.000003450 -0.000003722 -0.000005634 0.000005341 -0.000006656 -0.000008749 -0.000002572 0.000002898 -0.000007604 -0.000000820 0.000001743 -0.000009035 0.000000410 0.000002847 0.000000593 -0.000006892 0.000003223 0.000000170 -0.000009810 0.000005900 0.000002628 -0.000008687 0.000002643 -0.000002362 0.000007738 -0.000003340 -0.000001063 0.000009089 -0.000006809 -0.000000778 0.000006412 -0.000008332 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9009,.3874,.4789;-.6316,-.2636,1.223;-1.2484,1.6157,-.291;-2.3018,-.5909,-.7205;-2.9788,.6739,1.4559;3.1502,-1.29,-.7166;3.657,.8771,-.3164;.528,-.7577,.586;1.5011,.1253,.3404;.4661,-2.2259,.3686;2.8155,-.1817,-.2705;-2.0326,2.4461,-1.1947;-3.1854,-1.7253,-.4916;4.9965,.774,-.8736;1.3152,1.1582,.6124;-.302,-2.4553,-.3775;.1743,-2.7149,1.3032;1.4224,-2.6128,.0276;3.3578,1.76,.0712;-2.8751,2.8912,-.6622;-2.3814,1.8497,-2.0392;-1.3551,3.2245,-1.5394;-3.204,-2.2776,-1.4291;-4.1863,-1.3707,-.2421;-2.7977,-2.3597,.3074;5.4703,1.7536,-.8204;4.9598,.4518,-1.9175;5.6006,.0548,-.3135; Gaussian 16 17-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9009,.3874,.4789;-.6316,-.2636,1.223;-1.2484,1.6157,-.291;-2.3018,-.5909,-.7205;-2.9788,.6739,1.4559;3.1502,-1.29,-.7166;3.657,.8771,-.3164;.528,-.7577,.586;1.5011,.1253,.3404;.4661,-2.2259,.3686;2.8155,-.1817,-.2705;-2.0326,2.4461,-1.1947;-3.1854,-1.7253,-.4916;4.9965,.774,-.8736;1.3152,1.1582,.6124;-.302,-2.4553,-.3775;.1743,-2.7149,1.3032;1.4224,-2.6128,.0276;3.3578,1.76,.0712;-2.8751,2.8912,-.6622;-2.3814,1.8497,-2.0392;-1.3551,3.2245,-1.5394;-3.204,-2.2776,-1.4291;-4.1863,-1.3707,-.2421;-2.7977,-2.3597,.3074;5.4703,1.7536,-.8204;4.9598,.4518,-1.9175;5.6006,.0548,-.3135; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Monocrotophos CONF29 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 414 A 400 A 400 630 414 59 59 1114.4094246778 28 28 28 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 -0.0253765771 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.608963 0.000000 1.589685 2.490842 0.000000 1.598883 2.583434 2.482580 0.000000 1.482742 2.538243 2.633065 2.606703 0.000000 5.454994 4.372380 5.288842 5.496668 6.792786 0.000000 5.635850 4.697127 4.960752 6.150268 6.871445 2.261251 0.000000 2.687489 1.412347 3.091523 3.121344 3.886440 2.975869 3.643768 0.000000 3.414874 2.340609 3.190497 4.012537 4.649162 2.416649 2.375843 1.336692 0.000000 3.527659 2.405338 4.258168 3.394200 4.632353 3.042657 4.503248 1.485504 2.569063 0.000000 4.809347 3.757584 4.443650 5.153300 6.106263 1.240703 1.353288 2.509476 1.481604 3.179039 0.000000 2.656369 3.892362 1.456442 3.085599 3.325891 6.406937 5.966975 4.471217 4.497695 5.524018 5.591378 0.000000 2.656218 3.405692 3.867111 1.456037 3.097044 6.354571 7.322711 3.985905 5.106900 3.784743 6.200188 4.384543 0.000000 7.039383 6.094887 6.328215 7.426415 8.309173 2.773728 1.454403 4.944017 3.756675 5.573733 2.456432 7.232365 8.563667 0.000000 3.309882 2.486811 2.756345 4.233044 4.402821 3.335704 2.534891 2.071397 1.084071 3.497430 2.196707 4.016467 5.457923 3.988422 0.000000 3.372126 2.733870 4.180460 2.755537 4.507646 3.659342 5.175178 2.121154 3.228981 1.095098 3.859964 5.261854 2.976600 6.224856 4.080748 0.000000 3.822378 2.581634 4.829021 3.839024 4.631374 3.868577 5.258757 2.114312 3.279348 1.094489 3.983597 6.143781 3.935573 6.337527 4.096258 1.766093 0.000000 4.499953 3.341670 5.011466 4.303202 5.675680 2.299799 4.158280 2.133824 2.757095 1.086476 2.817750 6.246916 4.721161 5.005701 3.817552 1.778329 1.787530 0.000000 5.450117 4.619134 4.622610 6.179336 6.576423 3.156928 1.009617 3.822410 2.488347 4.933262 2.044780 5.579332 7.434873 2.133129 2.197061 5.600366 5.628203 4.782160 0.000000 2.918871 4.305800 2.100235 3.529444 3.068097 7.334178 6.844348 5.143298 5.273157 6.197619 6.479138 1.091545 4.630031 8.154120 4.710293 5.940302 6.677568 7.017019 6.377017 0.000000 2.951265 4.262651 2.096390 2.775238 3.735657 6.496664 6.354299 4.706927 4.869300 5.524166 5.853483 1.091192 3.977715 7.546519 4.601576 5.061515 6.208024 6.217344 6.115583 1.795705 0.000000 3.524289 4.507936 2.039208 4.015529 4.256071 6.430868 5.668116 4.890951 4.614812 6.055089 5.532320 1.088011 5.380422 6.840404 4.003838 5.892371 6.759922 6.651682 5.191332 1.786399 1.786985 0.000000 3.527167 4.207997 4.503058 2.039865 4.133450 6.469837 7.633047 4.505406 5.571610 4.087015 6.478339 4.872503 1.088236 8.767487 6.032851 3.091735 4.366870 4.861846 7.849179 5.235741 4.252530 5.805566 0.000000 2.972230 4.001080 4.189597 2.094885 2.919209 7.352339 8.159442 4.825665 5.909674 4.769649 7.102112 4.484935 1.090786 9.451104 6.114946 4.035199 4.817695 5.750955 8.173929 4.478799 4.105936 5.551187 1.787878 0.000000 2.894881 3.150235 4.308368 2.105033 3.248793 6.129445 7.247669 3.701956 4.965441 3.267094 6.048533 5.092903 1.091456 8.483148 5.420708 2.589701 3.154446 4.236886 7.410592 5.340206 4.837265 6.056035 1.785269 1.791211 0.000000 7.608537 6.743739 6.740946 8.118665 8.816783 3.828477 2.076159 5.719306 4.444527 6.503224 3.331100 7.544094 9.334506 1.089465 4.435366 7.157587 7.247406 6.014200 2.293030 8.424125 7.946388 7.019044 9.584614 10.165988 9.303273 0.000000 7.267437 6.452733 6.522349 7.433062 8.628458 2.783995 2.107473 5.231653 4.143346 5.708670 2.777056 7.307030 8.550860 1.093102 4.492421 6.205591 6.580391 5.068390 2.869241 8.301314 7.474111 6.907115 8.621784 9.475236 8.545907 1.777299 0.000000 7.550571 6.426684 7.024622 7.939167 8.781832 2.824041 2.110376 5.215336 4.151948 5.659443 2.795471 8.047384 8.966298 1.093578 4.520971 6.414456 6.303107 4.968877 2.843603 8.944531 8.361389 7.741562 9.176322 9.890463 8.760468 1.777625 1.772299 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9476,.2849,-.3906;.7446,-.4894,-1.1269;1.2385,1.6188,.1044;2.2328,-.4787,.9849;3.1104,.4137,-1.3017;-3.2024,-1.2083,.6114;-3.6551,.859,-.1852;-.4708,-.8797,-.5226;-1.4551,.0246,-.5141;-.4396,-2.2913,-.0608;-2.8209,-.1867,.0197;1.9455,2.5929,.9244;3.1246,-1.6289,1.0263;-5.0396,.8398,.2599;-1.2379,.9996,-.9355;.2573,-2.3886,.7783;-.0695,-2.926,-.872;-1.4253,-2.6234,.2529;-3.3159,1.6678,-.6852;2.8355,2.9499,.4028;2.2133,2.147,1.8836;1.246,3.4127,1.074;3.0555,-2.0184,2.0401;4.1464,-1.3132,.8116;2.8047,-2.3895,.3119;-5.4994,1.7936,.0036;-5.0984,.695,1.3418;-5.5969,.0335,-.225; 1.0845073 0.3156974 0.2762300 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= 400 RedAO= T EigKep= 4.02D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 414 414 414 414 414 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.75740248432 -1047.75740248 1 1.044464461467e+03 -4.695928140980e+03 1.489314607794e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830801075 LenY= 2830629238 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. PT175.600S 2024-05-17T12:32:01.000 -77.21281 -19.17711 -19.16814 -19.16709 -19.10434 -19.09424 -14.34366 -10.28273 -10.26468 -10.22909 -10.22787 -10.19659 -10.18234 -10.16823 -6.69261 -4.85539 -4.85464 -4.85310 -1.12173 -1.06416 -1.05035 -1.04302 -0.98943 -0.92670 -0.81245 -0.74459 -0.73305 -0.70865 -0.69873 -0.64163 -0.59321 -0.57099 -0.54029 -0.53076 -0.50784 -0.49620 -0.48242 -0.46552 -0.46327 -0.45788 -0.45244 -0.44627 -0.44072 -0.43371 -0.41926 -0.40347 -0.39421 -0.38979 -0.38745 -0.37661 -0.36694 -0.35275 -0.34371 -0.33622 -0.32032 -0.31164 -0.27531 -0.27186 -0.26058 -0.04471 -0.00250 0.01085 0.01894 0.02167 0.02925 0.03137 0.03776 0.04538 0.05364 0.05459 0.05818 0.06288 0.06793 0.07498 0.07756 0.08131 0.08274 0.08730 0.08785 0.09726 0.10249 0.10744 0.10943 0.11586 0.11990 0.12576 0.12658 0.13185 0.13607 0.14382 0.14742 0.15016 0.15594 0.16672 0.16843 0.17258 0.17667 0.18169 0.18310 0.18693 0.19080 0.19258 0.19646 0.20843 0.21170 0.21586 0.22016 0.22692 0.22968 0.23505 0.23773 0.24357 0.24760 0.25550 0.26067 0.26567 0.27106 0.27354 0.27646 0.27901 0.28765 0.28974 0.29359 0.29805 0.30779 0.30900 0.31616 0.32794 0.33416 0.33796 0.34096 0.35188 0.35651 0.35813 0.36562 0.37837 0.38538 0.39047 0.39245 0.40278 0.41546 0.42119 0.43606 0.44243 0.44867 0.45545 0.46635 0.47565 0.48654 0.49550 0.50130 0.51242 0.51801 0.53701 0.54738 0.55275 0.55741 0.56681 0.58498 0.59870 0.61414 0.61574 0.62095 0.62650 0.63278 0.65295 0.66293 0.66805 0.66955 0.67427 0.68131 0.69747 0.70036 0.70976 0.72087 0.72590 0.73662 0.74263 0.74984 0.76546 0.77468 0.79332 0.82733 0.84982 0.85378 0.86393 0.88499 0.89735 0.92321 0.93963 0.95090 0.96100 0.97286 0.99546 1.00123 1.01191 1.03144 1.03708 1.03897 1.04518 1.06069 1.08826 1.09102 1.11340 1.13306 1.13826 1.14968 1.15997 1.17741 1.18920 1.19576 1.21240 1.22883 1.23403 1.24496 1.26478 1.27183 1.28481 1.29904 1.31309 1.34905 1.37940 1.39257 1.40215 1.41288 1.44699 1.45423 1.45672 1.46691 1.48161 1.50059 1.51726 1.53341 1.54464 1.55277 1.56057 1.56350 1.56553 1.56835 1.58356 1.58765 1.59071 1.61372 1.63148 1.63632 1.66231 1.66685 1.68191 1.68820 1.69308 1.70437 1.71505 1.72875 1.74525 1.75476 1.76046 1.77402 1.78359 1.81357 1.81437 1.83685 1.85383 1.85517 1.89117 1.90640 1.91025 1.98364 1.99096 1.99950 2.00470 2.03018 2.04132 2.06678 2.07858 2.09116 2.12471 2.12954 2.13289 2.14438 2.18058 2.19436 2.23221 2.28783 2.32891 2.36503 2.39881 2.42813 2.43957 2.45306 2.46804 2.47663 2.48822 2.49343 2.50118 2.51147 2.52237 2.52926 2.53679 2.55803 2.56092 2.56554 2.58027 2.60041 2.60782 2.61604 2.61909 2.64052 2.67411 2.70831 2.71273 2.74446 2.76406 2.77192 2.79346 2.82065 2.83095 2.84257 2.85193 2.85450 2.86507 2.87076 2.90517 2.91165 2.94791 2.96433 2.96929 2.97671 2.98802 3.00164 3.01817 3.02496 3.04387 3.07494 3.08136 3.08804 3.10888 3.13310 3.14434 3.20972 3.25953 3.29220 3.34439 3.35988 3.38532 3.43222 3.45495 3.59293 3.61376 3.64063 3.65833 3.74176 3.77723 3.78334 3.80611 3.81143 3.81740 3.82154 3.87737 3.90920 3.92621 3.98624 4.01233 4.06493 4.13286 4.39083 4.85363 4.98700 4.99736 5.00415 5.03504 5.04957 5.06464 5.07449 5.13006 5.14184 5.17091 5.26094 5.26412 5.44729 5.48703 5.58140 5.78324 7.29406 13.95644 13.97459 14.14104 23.66802 23.85956 23.90533 23.91598 23.93465 23.98011 24.22054 35.59808 49.88162 49.88729 49.90814 49.94297 50.03577 163.38305 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.769337 -0.204837 -0.349775 -0.355328 -0.350929 -0.516371 -0.262571 -0.018540 0.165347 -0.611085 -0.100580 -0.318303 -0.327581 -0.248450 0.175880 0.188383 0.194239 0.194095 0.321731 0.197228 0.191210 0.186355 0.186438 0.193214 0.192394 0.163014 0.172437 0.173050 -0.00000 -1.0469 3.2590 2.8053 4.4257 -89.7932 -75.4839 -96.8021 -20.3781 21.5757 2.8261 -2.4335 11.8758 -9.4423 -20.3781 21.5757 2.8261 -57.3139 25.4585 15.1099 31.5440 51.1197 31.1554 -3.9689 3.6635 6.7555 0.3356 -3592.5879 -920.9465 -401.3709 -320.0211 213.8629 -23.4246 19.4431 37.8115 -2.3405 -731.9381 -758.9421 -221.2824 16.5947 55.1938 -19.3504 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-138 APULGAR 2024-05-17T00:00:00.000 0 Wavefunction Monocrotophos CONF29 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.7574025 RMSD=1.152e-09 Dipole=0.3027235,1.0788607,-1.3327378 Quadrupole=0.7777602,7.4427882,-8.2205485,17.1792032,12.682979,-6.2253473 PG=C01 [X(C7H14N1O5P1)] 0 -1.900922377 0.387441865 0.478868392 0 -0.6315954538 -0.2635698124 1.2230147537 0 -1.248382815 1.6156832471 -0.2910110895 0 -2.3018059202 -0.5909005186 -0.7205339172 0 -2.9788428535 0.6739166729 1.4558754196 0 3.1502202475 -1.2900066653 -0.7165730122 0 3.6570104906 0.8770827878 -0.3163918224 0 0.5280441827 -0.7576574344 0.5859601868 0 1.5010627055 0.125345793 0.3404261557 0 0.4661130615 -2.2258612807 0.3685575865 0 2.8154702318 -0.1817323862 -0.2704631677 0 -2.0325833435 2.4461444001 -1.1946626706 0 -3.1854323559 -1.7252949765 -0.4916323992 0 4.9964974847 0.7740136902 -0.8735636387 0 1.3152064922 1.1581611632 0.6123825715 0 -0.3020016861 -2.4553273453 -0.3774890884 0 0.174316295 -2.7148763584 1.3032366268 0 1.4223897639 -2.6128185747 0.0276353712 0 3.3577533695 1.7599983159 0.0712060562 0 -2.8751360637 2.8911769436 -0.6621943801 0 -2.3814439788 1.8497272863 -2.0392234205 0 -1.3550891352 3.2245430169 -1.5394318782 0 -3.2039658743 -2.2776455937 -1.4290877642 0 -4.1863490168 -1.3707336023 -0.2420988128 0 -2.7976655465 -2.3596991877 0.3073950344 0 5.4703278507 1.7536017761 -0.8204066352 0 4.9597692474 0.4518378535 -1.91746319 0 5.6005859763 0.0547742816 -0.3134874699 Gaussian 16 17-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9009,.3874,.4789;-.6316,-.2636,1.223;-1.2484,1.6157,-.291;-2.3018,-.5909,-.7205;-2.9788,.6739,1.4559;3.1502,-1.29,-.7166;3.657,.8771,-.3164;.528,-.7577,.586;1.5011,.1253,.3404;.4661,-2.2259,.3686;2.8155,-.1817,-.2705;-2.0326,2.4461,-1.1947;-3.1854,-1.7253,-.4916;4.9965,.774,-.8736;1.3152,1.1582,.6124;-.302,-2.4553,-.3775;.1743,-2.7149,1.3032;1.4224,-2.6128,.0276;3.3578,1.76,.0712;-2.8751,2.8912,-.6622;-2.3814,1.8497,-2.0392;-1.3551,3.2245,-1.5394;-3.204,-2.2776,-1.4291;-4.1863,-1.3707,-.2421;-2.7977,-2.3597,.3074;5.4703,1.7536,-.8204;4.9598,.4518,-1.9175;5.6006,.0548,-.3135; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Monocrotophos CONF29 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 414 A 400 A 400 630 414 59 59 1114.4094246778 28 28 28 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 -0.0253765771 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.608963 0.000000 1.589685 2.490842 0.000000 1.598883 2.583434 2.482580 0.000000 1.482742 2.538243 2.633065 2.606703 0.000000 5.454994 4.372380 5.288842 5.496668 6.792786 0.000000 5.635850 4.697127 4.960752 6.150268 6.871445 2.261251 0.000000 2.687489 1.412347 3.091523 3.121344 3.886440 2.975869 3.643768 0.000000 3.414874 2.340609 3.190497 4.012537 4.649162 2.416649 2.375843 1.336692 0.000000 3.527659 2.405338 4.258168 3.394200 4.632353 3.042657 4.503248 1.485504 2.569063 0.000000 4.809347 3.757584 4.443650 5.153300 6.106263 1.240703 1.353288 2.509476 1.481604 3.179039 0.000000 2.656369 3.892362 1.456442 3.085599 3.325891 6.406937 5.966975 4.471217 4.497695 5.524018 5.591378 0.000000 2.656218 3.405692 3.867111 1.456037 3.097044 6.354571 7.322711 3.985905 5.106900 3.784743 6.200188 4.384543 0.000000 7.039383 6.094887 6.328215 7.426415 8.309173 2.773728 1.454403 4.944017 3.756675 5.573733 2.456432 7.232365 8.563667 0.000000 3.309882 2.486811 2.756345 4.233044 4.402821 3.335704 2.534891 2.071397 1.084071 3.497430 2.196707 4.016467 5.457923 3.988422 0.000000 3.372126 2.733870 4.180460 2.755537 4.507646 3.659342 5.175178 2.121154 3.228981 1.095098 3.859964 5.261854 2.976600 6.224856 4.080748 0.000000 3.822378 2.581634 4.829021 3.839024 4.631374 3.868577 5.258757 2.114312 3.279348 1.094489 3.983597 6.143781 3.935573 6.337527 4.096258 1.766093 0.000000 4.499953 3.341670 5.011466 4.303202 5.675680 2.299799 4.158280 2.133824 2.757095 1.086476 2.817750 6.246916 4.721161 5.005701 3.817552 1.778329 1.787530 0.000000 5.450117 4.619134 4.622610 6.179336 6.576423 3.156928 1.009617 3.822410 2.488347 4.933262 2.044780 5.579332 7.434873 2.133129 2.197061 5.600366 5.628203 4.782160 0.000000 2.918871 4.305800 2.100235 3.529444 3.068097 7.334178 6.844348 5.143298 5.273157 6.197619 6.479138 1.091545 4.630031 8.154120 4.710293 5.940302 6.677568 7.017019 6.377017 0.000000 2.951265 4.262651 2.096390 2.775238 3.735657 6.496664 6.354299 4.706927 4.869300 5.524166 5.853483 1.091192 3.977715 7.546519 4.601576 5.061515 6.208024 6.217344 6.115583 1.795705 0.000000 3.524289 4.507936 2.039208 4.015529 4.256071 6.430868 5.668116 4.890951 4.614812 6.055089 5.532320 1.088011 5.380422 6.840404 4.003838 5.892371 6.759922 6.651682 5.191332 1.786399 1.786985 0.000000 3.527167 4.207997 4.503058 2.039865 4.133450 6.469837 7.633047 4.505406 5.571610 4.087015 6.478339 4.872503 1.088236 8.767487 6.032851 3.091735 4.366870 4.861846 7.849179 5.235741 4.252530 5.805566 0.000000 2.972230 4.001080 4.189597 2.094885 2.919209 7.352339 8.159442 4.825665 5.909674 4.769649 7.102112 4.484935 1.090786 9.451104 6.114946 4.035199 4.817695 5.750955 8.173929 4.478799 4.105936 5.551187 1.787878 0.000000 2.894881 3.150235 4.308368 2.105033 3.248793 6.129445 7.247669 3.701956 4.965441 3.267094 6.048533 5.092903 1.091456 8.483148 5.420708 2.589701 3.154446 4.236886 7.410592 5.340206 4.837265 6.056035 1.785269 1.791211 0.000000 7.608537 6.743739 6.740946 8.118665 8.816783 3.828477 2.076159 5.719306 4.444527 6.503224 3.331100 7.544094 9.334506 1.089465 4.435366 7.157587 7.247406 6.014200 2.293030 8.424125 7.946388 7.019044 9.584614 10.165988 9.303273 0.000000 7.267437 6.452733 6.522349 7.433062 8.628458 2.783995 2.107473 5.231653 4.143346 5.708670 2.777056 7.307030 8.550860 1.093102 4.492421 6.205591 6.580391 5.068390 2.869241 8.301314 7.474111 6.907115 8.621784 9.475236 8.545907 1.777299 0.000000 7.550571 6.426684 7.024622 7.939167 8.781832 2.824041 2.110376 5.215336 4.151948 5.659443 2.795471 8.047384 8.966298 1.093578 4.520971 6.414456 6.303107 4.968877 2.843603 8.944531 8.361389 7.741562 9.176322 9.890463 8.760468 1.777625 1.772299 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9476,.2849,-.3906;.7446,-.4894,-1.1269;1.2385,1.6188,.1044;2.2328,-.4787,.9849;3.1104,.4137,-1.3017;-3.2024,-1.2083,.6114;-3.6551,.859,-.1852;-.4708,-.8797,-.5226;-1.4551,.0246,-.5141;-.4396,-2.2913,-.0608;-2.8209,-.1867,.0197;1.9455,2.5929,.9244;3.1246,-1.6289,1.0263;-5.0396,.8398,.2599;-1.2379,.9996,-.9355;.2573,-2.3886,.7783;-.0695,-2.926,-.872;-1.4253,-2.6234,.2529;-3.3159,1.6678,-.6852;2.8355,2.9499,.4028;2.2133,2.147,1.8836;1.246,3.4127,1.074;3.0555,-2.0184,2.0401;4.1464,-1.3132,.8116;2.8047,-2.3895,.3119;-5.4994,1.7936,.0036;-5.0984,.695,1.3418;-5.5969,.0335,-.225; 1.0845073 0.3156974 0.2762300 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= 400 RedAO= T EigKep= 4.02D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 414 414 414 414 414 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.75740248432 -1047.75740248 1 1.044464461467e+03 -4.695928140980e+03 1.489314607794e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830801075 LenY= 2830629238 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 4.8241 257.01 0.0004 0.000 57 60 0.18704 58 60 0.67276 -1047.58012036 2 Singlet-A 5.4618 227.00 0.4944 0.000 57 60 -0.14191 59 60 0.68097 3 Singlet-A 5.7776 214.59 0.2519 0.000 57 60 0.65516 58 60 -0.16984 59 60 0.15593 4 Singlet-A 6.2322 198.94 0.0007 0.000 59 61 0.63882 59 62 0.27406 5 Singlet-A 6.5301 189.87 0.0232 0.000 54 60 0.11946 56 60 0.67358 6 Singlet-A 6.5585 189.04 0.0030 0.000 56 60 0.11215 57 61 0.39413 57 62 0.10514 58 61 -0.35717 58 62 -0.13029 59 61 0.17215 59 62 -0.34086 59 64 -0.12366 7 Singlet-A 6.6270 187.09 0.0332 0.000 57 61 0.32337 58 61 0.53585 58 62 0.20621 59 62 -0.17802 8 Singlet-A 6.7808 182.85 0.0017 0.000 54 60 -0.11584 55 60 0.67410 9 Singlet-A 6.7912 182.57 0.0027 0.000 55 60 -0.12239 57 61 0.40560 57 62 0.15971 59 61 -0.19179 59 62 0.47505 59 65 -0.10536 10 Singlet-A 6.9781 177.68 0.0058 0.000 54 60 -0.13710 57 62 -0.11076 59 63 0.54478 59 65 0.30974 59 66 0.15424 59 67 0.12256 PT5839.900S 2024-05-17T12:38:14.000 -77.21281 -19.17711 -19.16814 -19.16709 -19.10434 -19.09424 -14.34366 -10.28273 -10.26468 -10.22909 -10.22787 -10.19659 -10.18234 -10.16823 -6.69261 -4.85539 -4.85464 -4.85310 -1.12173 -1.06416 -1.05035 -1.04302 -0.98943 -0.92670 -0.81245 -0.74459 -0.73305 -0.70865 -0.69873 -0.64163 -0.59321 -0.57099 -0.54029 -0.53076 -0.50784 -0.49620 -0.48242 -0.46552 -0.46327 -0.45788 -0.45244 -0.44627 -0.44072 -0.43371 -0.41926 -0.40347 -0.39421 -0.38979 -0.38745 -0.37661 -0.36694 -0.35275 -0.34371 -0.33622 -0.32032 -0.31164 -0.27531 -0.27186 -0.26058 -0.04471 -0.00250 0.01085 0.01894 0.02167 0.02925 0.03137 0.03776 0.04538 0.05364 0.05459 0.05818 0.06288 0.06793 0.07498 0.07756 0.08131 0.08274 0.08730 0.08785 0.09726 0.10249 0.10744 0.10943 0.11586 0.11990 0.12576 0.12658 0.13185 0.13607 0.14382 0.14742 0.15016 0.15594 0.16672 0.16843 0.17258 0.17667 0.18169 0.18310 0.18693 0.19080 0.19258 0.19646 0.20843 0.21170 0.21586 0.22016 0.22692 0.22968 0.23505 0.23773 0.24357 0.24760 0.25550 0.26067 0.26567 0.27106 0.27354 0.27646 0.27901 0.28765 0.28974 0.29359 0.29805 0.30779 0.30900 0.31616 0.32794 0.33416 0.33796 0.34096 0.35188 0.35651 0.35813 0.36562 0.37837 0.38538 0.39047 0.39245 0.40278 0.41546 0.42119 0.43606 0.44243 0.44867 0.45545 0.46635 0.47565 0.48654 0.49550 0.50130 0.51242 0.51801 0.53701 0.54738 0.55275 0.55741 0.56681 0.58498 0.59870 0.61414 0.61574 0.62095 0.62650 0.63278 0.65295 0.66293 0.66805 0.66955 0.67427 0.68131 0.69747 0.70036 0.70976 0.72087 0.72590 0.73662 0.74263 0.74984 0.76546 0.77468 0.79332 0.82733 0.84982 0.85378 0.86393 0.88499 0.89735 0.92321 0.93963 0.95090 0.96100 0.97286 0.99546 1.00123 1.01191 1.03144 1.03708 1.03897 1.04518 1.06069 1.08826 1.09102 1.11340 1.13306 1.13826 1.14968 1.15997 1.17741 1.18920 1.19576 1.21240 1.22883 1.23403 1.24496 1.26478 1.27183 1.28481 1.29904 1.31309 1.34905 1.37940 1.39257 1.40215 1.41288 1.44699 1.45423 1.45672 1.46691 1.48161 1.50059 1.51726 1.53341 1.54464 1.55277 1.56057 1.56350 1.56553 1.56835 1.58356 1.58765 1.59071 1.61372 1.63148 1.63632 1.66231 1.66685 1.68191 1.68820 1.69308 1.70437 1.71505 1.72875 1.74525 1.75476 1.76046 1.77402 1.78359 1.81357 1.81437 1.83685 1.85383 1.85517 1.89117 1.90640 1.91025 1.98364 1.99096 1.99950 2.00470 2.03018 2.04132 2.06678 2.07858 2.09116 2.12471 2.12954 2.13289 2.14438 2.18058 2.19436 2.23221 2.28783 2.32891 2.36503 2.39881 2.42813 2.43957 2.45306 2.46804 2.47663 2.48822 2.49343 2.50118 2.51147 2.52237 2.52926 2.53679 2.55803 2.56092 2.56554 2.58027 2.60041 2.60782 2.61604 2.61909 2.64052 2.67411 2.70831 2.71273 2.74446 2.76406 2.77192 2.79346 2.82065 2.83095 2.84257 2.85193 2.85450 2.86507 2.87076 2.90517 2.91165 2.94791 2.96433 2.96929 2.97671 2.98802 3.00164 3.01817 3.02496 3.04387 3.07494 3.08136 3.08804 3.10888 3.13310 3.14434 3.20972 3.25953 3.29220 3.34439 3.35988 3.38532 3.43222 3.45495 3.59293 3.61376 3.64063 3.65833 3.74176 3.77723 3.78334 3.80611 3.81143 3.81740 3.82154 3.87737 3.90920 3.92621 3.98624 4.01233 4.06493 4.13286 4.39083 4.85363 4.98700 4.99736 5.00415 5.03504 5.04957 5.06464 5.07449 5.13006 5.14184 5.17091 5.26094 5.26412 5.44729 5.48703 5.58140 5.78324 7.29406 13.95644 13.97459 14.14104 23.66802 23.85956 23.90533 23.91598 23.93465 23.98011 24.22054 35.59808 49.88162 49.88729 49.90814 49.94297 50.03577 163.38305 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.769337 -0.204837 -0.349775 -0.355328 -0.350929 -0.516371 -0.262571 -0.018540 0.165347 -0.611085 -0.100580 -0.318303 -0.327581 -0.248450 0.175880 0.188383 0.194239 0.194095 0.321731 0.197228 0.191210 0.186355 0.186438 0.193214 0.192394 0.163014 0.172437 0.173050 -0.00000 -1.0469 3.2590 2.8053 4.4257 -89.7932 -75.4839 -96.8021 -20.3781 21.5757 2.8261 -2.4335 11.8758 -9.4423 -20.3781 21.5757 2.8261 -57.3139 25.4585 15.1099 31.5440 51.1197 31.1554 -3.9689 3.6635 6.7555 0.3356 -3592.5879 -920.9465 -401.3709 -320.0211 213.8629 -23.4246 19.4431 37.8115 -2.3405 -731.9381 -758.9421 -221.2824 16.5947 55.1938 -19.3504 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-138 APULGAR 2024-05-17T00:00:00.000 0 Electronic spectrum Monocrotophos CONF29 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.7574025 RMSD=1.022e-09 PG=C01 [X(C7H14N1O5P1)] 0 -1.900922377 0.387441865 0.478868392 0 -0.6315954538 -0.2635698124 1.2230147537 0 -1.248382815 1.6156832471 -0.2910110895 0 -2.3018059202 -0.5909005186 -0.7205339172 0 -2.9788428535 0.6739166729 1.4558754196 0 3.1502202475 -1.2900066653 -0.7165730122 0 3.6570104906 0.8770827878 -0.3163918224 0 0.5280441827 -0.7576574344 0.5859601868 0 1.5010627055 0.125345793 0.3404261557 0 0.4661130615 -2.2258612807 0.3685575865 0 2.8154702318 -0.1817323862 -0.2704631677 0 -2.0325833435 2.4461444001 -1.1946626706 0 -3.1854323559 -1.7252949765 -0.4916323992 0 4.9964974847 0.7740136902 -0.8735636387 0 1.3152064922 1.1581611632 0.6123825715 0 -0.3020016861 -2.4553273453 -0.3774890884 0 0.174316295 -2.7148763584 1.3032366268 0 1.4223897639 -2.6128185747 0.0276353712 0 3.3577533695 1.7599983159 0.0712060562 0 -2.8751360637 2.8911769436 -0.6621943801 0 -2.3814439788 1.8497272863 -2.0392234205 0 -1.3550891352 3.2245430169 -1.5394318782 0 -3.2039658743 -2.2776455937 -1.4290877642 0 -4.1863490168 -1.3707336023 -0.2420988128 0 -2.7976655465 -2.3596991877 0.3073950344 0 5.4703278507 1.7536017761 -0.8204066352 0 4.9597692474 0.4518378535 -1.91746319 0 5.6005859763 0.0547742816 -0.3134874699 Gaussian 16 17-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9009,.3874,.4789;-.6316,-.2636,1.223;-1.2484,1.6157,-.291;-2.3018,-.5909,-.7205;-2.9788,.6739,1.4559;3.1502,-1.29,-.7166;3.657,.8771,-.3164;.528,-.7577,.586;1.5011,.1253,.3404;.4661,-2.2259,.3686;2.8155,-.1817,-.2705;-2.0326,2.4461,-1.1947;-3.1854,-1.7253,-.4916;4.9965,.774,-.8736;1.3152,1.1582,.6124;-.302,-2.4553,-.3775;.1743,-2.7149,1.3032;1.4224,-2.6128,.0276;3.3578,1.76,.0712;-2.8751,2.8912,-.6622;-2.3814,1.8497,-2.0392;-1.3551,3.2245,-1.5394;-3.204,-2.2776,-1.4291;-4.1863,-1.3707,-.2421;-2.7977,-2.3597,.3074;5.4703,1.7536,-.8204;4.9598,.4518,-1.9175;5.6006,.0548,-.3135; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/octanol/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Monocrotophos CONF29 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 764 A 680 A 680 980 764 59 59 1114.4094246778 28 28 28 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 -0.0253765771 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.608963 0.000000 1.589685 2.490842 0.000000 1.598883 2.583434 2.482580 0.000000 1.482742 2.538243 2.633065 2.606703 0.000000 5.454994 4.372380 5.288842 5.496668 6.792786 0.000000 5.635850 4.697127 4.960752 6.150268 6.871445 2.261251 0.000000 2.687489 1.412347 3.091523 3.121344 3.886440 2.975869 3.643768 0.000000 3.414874 2.340609 3.190497 4.012537 4.649162 2.416649 2.375843 1.336692 0.000000 3.527659 2.405338 4.258168 3.394200 4.632353 3.042657 4.503248 1.485504 2.569063 0.000000 4.809347 3.757584 4.443650 5.153300 6.106263 1.240703 1.353288 2.509476 1.481604 3.179039 0.000000 2.656369 3.892362 1.456442 3.085599 3.325891 6.406937 5.966975 4.471217 4.497695 5.524018 5.591378 0.000000 2.656218 3.405692 3.867111 1.456037 3.097044 6.354571 7.322711 3.985905 5.106900 3.784743 6.200188 4.384543 0.000000 7.039383 6.094887 6.328215 7.426415 8.309173 2.773728 1.454403 4.944017 3.756675 5.573733 2.456432 7.232365 8.563667 0.000000 3.309882 2.486811 2.756345 4.233044 4.402821 3.335704 2.534891 2.071397 1.084071 3.497430 2.196707 4.016467 5.457923 3.988422 0.000000 3.372126 2.733870 4.180460 2.755537 4.507646 3.659342 5.175178 2.121154 3.228981 1.095098 3.859964 5.261854 2.976600 6.224856 4.080748 0.000000 3.822378 2.581634 4.829021 3.839024 4.631374 3.868577 5.258757 2.114312 3.279348 1.094489 3.983597 6.143781 3.935573 6.337527 4.096258 1.766093 0.000000 4.499953 3.341670 5.011466 4.303202 5.675680 2.299799 4.158280 2.133824 2.757095 1.086476 2.817750 6.246916 4.721161 5.005701 3.817552 1.778329 1.787530 0.000000 5.450117 4.619134 4.622610 6.179336 6.576423 3.156928 1.009617 3.822410 2.488347 4.933262 2.044780 5.579332 7.434873 2.133129 2.197061 5.600366 5.628203 4.782160 0.000000 2.918871 4.305800 2.100235 3.529444 3.068097 7.334178 6.844348 5.143298 5.273157 6.197619 6.479138 1.091545 4.630031 8.154120 4.710293 5.940302 6.677568 7.017019 6.377017 0.000000 2.951265 4.262651 2.096390 2.775238 3.735657 6.496664 6.354299 4.706927 4.869300 5.524166 5.853483 1.091192 3.977715 7.546519 4.601576 5.061515 6.208024 6.217344 6.115583 1.795705 0.000000 3.524289 4.507936 2.039208 4.015529 4.256071 6.430868 5.668116 4.890951 4.614812 6.055089 5.532320 1.088011 5.380422 6.840404 4.003838 5.892371 6.759922 6.651682 5.191332 1.786399 1.786985 0.000000 3.527167 4.207997 4.503058 2.039865 4.133450 6.469837 7.633047 4.505406 5.571610 4.087015 6.478339 4.872503 1.088236 8.767487 6.032851 3.091735 4.366870 4.861846 7.849179 5.235741 4.252530 5.805566 0.000000 2.972230 4.001080 4.189597 2.094885 2.919209 7.352339 8.159442 4.825665 5.909674 4.769649 7.102112 4.484935 1.090786 9.451104 6.114946 4.035199 4.817695 5.750955 8.173929 4.478799 4.105936 5.551187 1.787878 0.000000 2.894881 3.150235 4.308368 2.105033 3.248793 6.129445 7.247669 3.701956 4.965441 3.267094 6.048533 5.092903 1.091456 8.483148 5.420708 2.589701 3.154446 4.236886 7.410592 5.340206 4.837265 6.056035 1.785269 1.791211 0.000000 7.608537 6.743739 6.740946 8.118665 8.816783 3.828477 2.076159 5.719306 4.444527 6.503224 3.331100 7.544094 9.334506 1.089465 4.435366 7.157587 7.247406 6.014200 2.293030 8.424125 7.946388 7.019044 9.584614 10.165988 9.303273 0.000000 7.267437 6.452733 6.522349 7.433062 8.628458 2.783995 2.107473 5.231653 4.143346 5.708670 2.777056 7.307030 8.550860 1.093102 4.492421 6.205591 6.580391 5.068390 2.869241 8.301314 7.474111 6.907115 8.621784 9.475236 8.545907 1.777299 0.000000 7.550571 6.426684 7.024622 7.939167 8.781832 2.824041 2.110376 5.215336 4.151948 5.659443 2.795471 8.047384 8.966298 1.093578 4.520971 6.414456 6.303107 4.968877 2.843603 8.944531 8.361389 7.741562 9.176322 9.890463 8.760468 1.777625 1.772299 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9476,.2849,-.3906;.7446,-.4894,-1.1269;1.2385,1.6188,.1044;2.2328,-.4787,.9849;3.1104,.4137,-1.3017;-3.2024,-1.2083,.6114;-3.6551,.859,-.1852;-.4708,-.8797,-.5226;-1.4551,.0246,-.5141;-.4396,-2.2913,-.0608;-2.8209,-.1867,.0197;1.9455,2.5929,.9244;3.1246,-1.6289,1.0263;-5.0396,.8398,.2599;-1.2379,.9996,-.9355;.2573,-2.3886,.7783;-.0695,-2.926,-.872;-1.4253,-2.6234,.2529;-3.3159,1.6678,-.6852;2.8355,2.9499,.4028;2.2133,2.147,1.8836;1.246,3.4127,1.074;3.0555,-2.0184,2.0401;4.1464,-1.3132,.8116;2.8047,-2.3895,.3119;-5.4994,1.7936,.0036;-5.0984,.695,1.3418;-5.5969,.0335,-.225; 1.0845073 0.3156974 0.2762300 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= 680 RedAO= T EigKep= 2.54D-06 NBF= 680 NBsUse= 680 1.00D-06 EigRej= -1.00D+00 NBFU= 680 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= 758 758 758 758 758 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.76155276648 -1047.84499017902 -0.083437412539 -1047.84457911722 0.000411061804 -1047.84665852824 -0.002079411027 -1047.84672327288 -0.000064744640 -1047.84673072980 -0.000007456917 -1047.84673184699 -0.000001117185 -1047.84673188756 -0.000000040578 -1047.84673189348 -0.000000005915 -1047.84673189371 -0.000000000231 -1047.84673189385 -0.000000000137 -1047.84673189 11 1.044161017314e+03 -4.696292189702e+03 1.489892771259e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829968439 LenY= 2829383979 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. PT4848S 2024-05-17T12:43:20.000 -77.19297 -19.17549 -19.16625 -19.16492 -19.10042 -19.09302 -14.34231 -10.27970 -10.26273 -10.22648 -10.22506 -10.19493 -10.18006 -10.16662 -6.66854 -4.83194 -4.83117 -4.82896 -1.11299 -1.05821 -1.04427 -1.03926 -0.98023 -0.92445 -0.80932 -0.74140 -0.72942 -0.70528 -0.69703 -0.63715 -0.59106 -0.56719 -0.53663 -0.52650 -0.50616 -0.49326 -0.48035 -0.46392 -0.46172 -0.45712 -0.45076 -0.44527 -0.43890 -0.43073 -0.41714 -0.40247 -0.39341 -0.38902 -0.38633 -0.37390 -0.36504 -0.35143 -0.34231 -0.33471 -0.31904 -0.31064 -0.27461 -0.27092 -0.26007 -0.04362 -0.00279 0.01008 0.01802 0.02211 0.02845 0.03032 0.03678 0.04440 0.05223 0.05319 0.05669 0.06180 0.06658 0.07402 0.07680 0.07972 0.08077 0.08590 0.08656 0.09630 0.10093 0.10686 0.10846 0.11354 0.11828 0.12344 0.12623 0.12875 0.13274 0.14104 0.14510 0.14725 0.15251 0.16123 0.16462 0.16797 0.17282 0.17764 0.18112 0.18288 0.18640 0.18869 0.19004 0.20243 0.20577 0.20905 0.21322 0.21887 0.22364 0.22727 0.23124 0.23636 0.24106 0.24223 0.24819 0.25377 0.25531 0.25842 0.26166 0.26530 0.27383 0.27652 0.27990 0.28507 0.29008 0.29452 0.29633 0.31151 0.31350 0.31538 0.32293 0.32598 0.32729 0.32993 0.33572 0.33817 0.34618 0.35436 0.36041 0.36416 0.36632 0.37158 0.37731 0.38621 0.39603 0.39827 0.40436 0.41450 0.41579 0.41894 0.42610 0.42999 0.43859 0.44651 0.45726 0.45934 0.46992 0.47408 0.48146 0.48216 0.49082 0.49626 0.49836 0.50614 0.51314 0.51575 0.52445 0.52590 0.53306 0.53811 0.55345 0.55807 0.56557 0.58260 0.58305 0.59427 0.60180 0.60449 0.61137 0.61686 0.62456 0.62973 0.63515 0.63626 0.64212 0.65534 0.65683 0.66199 0.66880 0.67703 0.68433 0.68597 0.69078 0.70046 0.70452 0.70768 0.71140 0.72020 0.72471 0.73748 0.74308 0.74984 0.75175 0.76117 0.77288 0.77621 0.78686 0.79002 0.80090 0.80437 0.81550 0.83324 0.83819 0.84327 0.84745 0.86077 0.86585 0.86893 0.88878 0.89121 0.89993 0.90801 0.91078 0.91958 0.93584 0.94286 0.94719 0.95525 0.96633 0.97157 0.98007 0.98403 0.99398 1.00817 1.01295 1.01776 1.02340 1.03142 1.04595 1.05187 1.05372 1.05909 1.06181 1.06619 1.07302 1.08117 1.08459 1.09675 1.09926 1.10742 1.11296 1.11945 1.12672 1.12811 1.13785 1.14358 1.14424 1.15235 1.15412 1.16645 1.17167 1.17834 1.18867 1.19097 1.20550 1.21015 1.21797 1.22622 1.23468 1.24003 1.24557 1.25743 1.26168 1.26547 1.27229 1.28354 1.29038 1.29368 1.29705 1.30160 1.31276 1.31586 1.32397 1.33013 1.34744 1.35027 1.35107 1.36245 1.36527 1.37884 1.38933 1.39484 1.40148 1.41432 1.42476 1.43600 1.43829 1.44193 1.45722 1.46875 1.47216 1.48440 1.48968 1.49897 1.50476 1.51454 1.52758 1.52965 1.54754 1.56856 1.57344 1.58197 1.58417 1.60850 1.62089 1.64271 1.65467 1.67438 1.69277 1.70510 1.72605 1.75870 1.79645 1.79827 1.81217 1.82175 1.82930 1.84444 1.84935 1.85599 1.87861 1.88706 1.90701 1.91807 1.92776 1.93445 1.94664 1.96153 1.96540 1.98027 2.00359 2.01729 2.02237 2.02857 2.04911 2.05118 2.05931 2.06378 2.08244 2.08508 2.09719 2.10590 2.10947 2.12619 2.14519 2.16152 2.17557 2.19571 2.20348 2.22796 2.23359 2.24332 2.27058 2.28794 2.30511 2.31655 2.33954 2.34411 2.37513 2.39037 2.41235 2.42718 2.46321 2.49219 2.50356 2.53883 2.54512 2.58059 2.63000 2.68328 2.68848 2.71559 2.72090 2.75282 2.76842 2.78181 2.79135 2.79933 2.81125 2.81946 2.83431 2.84672 2.86171 2.86980 2.88716 2.91555 2.91782 2.92438 2.92936 2.93962 2.94932 2.96820 2.99731 3.00285 3.01405 3.02696 3.04148 3.05060 3.06036 3.08083 3.08847 3.09720 3.10906 3.12340 3.13999 3.16199 3.18311 3.22978 3.24237 3.25672 3.26613 3.28991 3.29818 3.30818 3.31546 3.33248 3.33570 3.34128 3.34840 3.36807 3.38588 3.39539 3.40027 3.40930 3.43444 3.45174 3.46918 3.49203 3.51285 3.51621 3.51891 3.53686 3.55304 3.55896 3.56459 3.58289 3.58770 3.59148 3.60603 3.60847 3.62319 3.63124 3.63805 3.65813 3.66578 3.68258 3.69262 3.70221 3.71319 3.73017 3.75463 3.76535 3.77090 3.77204 3.79085 3.79784 3.80561 3.81249 3.84470 3.85680 3.86899 3.88480 3.92362 3.95360 3.97305 4.00026 4.00672 4.04234 4.07366 4.10247 4.13027 4.15098 4.17573 4.18293 4.21968 4.22103 4.25720 4.26359 4.26818 4.27515 4.28032 4.28468 4.29674 4.31494 4.32337 4.34031 4.34955 4.35459 4.36604 4.37354 4.38944 4.40557 4.41869 4.42662 4.42825 4.43911 4.44617 4.45756 4.47747 4.48278 4.49150 4.50506 4.51739 4.52264 4.55896 4.58458 4.60377 4.62020 4.65159 4.69706 4.72043 4.74168 4.74884 4.77377 4.78162 4.84340 4.86142 4.94530 4.95327 5.00212 5.02994 5.05007 5.05408 5.07083 5.08063 5.10728 5.12230 5.14551 5.14857 5.15211 5.16222 5.16942 5.21612 5.22499 5.26551 5.27866 5.29193 5.31400 5.32101 5.33395 5.35829 5.38393 5.39311 5.41517 5.44720 5.45844 5.48080 5.49416 5.52857 5.56011 5.57361 5.58647 5.59487 5.61030 5.61266 5.63329 5.68413 5.70291 5.71871 5.74524 5.75474 5.75758 5.76784 5.77773 5.79429 5.80161 5.81854 5.82795 5.84380 5.85912 5.87430 5.89713 5.96165 5.97581 6.01369 6.09926 6.19264 6.26830 6.27318 6.32186 6.33194 6.39120 6.47058 6.50388 6.60131 6.82842 6.94779 7.13245 7.18704 7.26842 7.27091 7.27486 7.29278 7.32968 7.33377 7.35044 7.35139 7.38417 7.38589 7.47449 7.51884 7.58085 7.67773 7.70899 7.79803 7.87318 7.92249 7.93099 7.93860 7.94322 7.95539 7.98519 8.00470 8.06991 8.07769 8.10531 8.11614 8.14219 8.24286 8.42243 8.47655 8.51090 8.64514 10.36395 10.59361 10.79033 11.18618 11.31223 14.16068 14.19597 14.24302 14.36725 14.37915 14.38981 14.39600 14.40395 14.41487 14.42145 14.42833 14.45968 14.46972 14.50007 14.50906 14.51662 14.52692 14.58257 14.63400 14.66636 14.79125 14.82752 14.84461 14.88259 14.89978 14.99036 15.08840 15.16127 24.25352 24.26367 24.28258 24.37292 24.55540 25.14697 25.75394 36.12833 50.12374 50.13832 50.15908 50.20385 50.43070 164.64187 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.976286 -0.625558 -0.499068 -0.530405 -0.544389 -0.886596 -0.762317 0.841680 -0.532657 -0.238698 0.627152 -0.123175 -0.162824 -0.021514 0.151131 0.183663 0.179182 0.194075 0.260982 0.181302 0.179606 0.165697 0.168946 0.174915 0.188356 0.148118 0.153587 0.152523 -0.00000 -1.1750 3.2516 2.7219 4.4003 -90.1347 -75.4422 -95.8235 -20.2272 21.3049 2.8465 -3.0012 11.6913 -8.6901 -20.2272 21.3049 2.8465 -55.9996 25.5166 14.2180 30.3841 50.8400 29.8091 -2.9945 3.3119 6.1203 0.2262 -3597.9923 -923.8316 -398.2508 -314.6675 210.4027 -22.9662 18.5285 36.5979 -2.1466 -734.0498 -754.3852 -221.5005 16.2516 52.9683 -19.2372 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-138 APULGAR 2024-05-17T00:00:00.000 0 Single Point MonocrotophosCONF29 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.8467319 RMSD=4.625e-09 Dipole=0.3558613,1.0810481,-1.3045316 Quadrupole=0.3293738,7.3218957,-7.6512695,17.0470999,12.5924713,-6.1125085 PG=C01 [X(C7H14N1O5P1)] 0 -1.900922377 0.387441865 0.478868392 0 -0.6315954538 -0.2635698124 1.2230147537 0 -1.248382815 1.6156832471 -0.2910110895 0 -2.3018059202 -0.5909005186 -0.7205339172 0 -2.9788428535 0.6739166729 1.4558754196 0 3.1502202475 -1.2900066653 -0.7165730122 0 3.6570104906 0.8770827878 -0.3163918224 0 0.5280441827 -0.7576574344 0.5859601868 0 1.5010627055 0.125345793 0.3404261557 0 0.4661130615 -2.2258612807 0.3685575865 0 2.8154702318 -0.1817323862 -0.2704631677 0 -2.0325833435 2.4461444001 -1.1946626706 0 -3.1854323559 -1.7252949765 -0.4916323992 0 4.9964974847 0.7740136902 -0.8735636387 0 1.3152064922 1.1581611632 0.6123825715 0 -0.3020016861 -2.4553273453 -0.3774890884 0 0.174316295 -2.7148763584 1.3032366268 0 1.4223897639 -2.6128185747 0.0276353712 0 3.3577533695 1.7599983159 0.0712060562 0 -2.8751360637 2.8911769436 -0.6621943801 0 -2.3814439788 1.8497272863 -2.0392234205 0 -1.3550891352 3.2245430169 -1.5394318782 0 -3.2039658743 -2.2776455937 -1.4290877642 0 -4.1863490168 -1.3707336023 -0.2420988128 0 -2.7976655465 -2.3596991877 0.3073950344 0 5.4703278507 1.7536017761 -0.8204066352 0 4.9597692474 0.4518378535 -1.91746319 0 5.6005859763 0.0547742816 -0.3134874699